Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11204. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631g d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60102 -0.67122 1.46951 C 0.72415 -1.3024 0.09847 C 0.72382 1.30234 0.09942 C 0.60079 0.67013 1.47 H 0.52336 -1.31039 2.33431 H 0.52286 1.30863 2.33526 C -0.42782 -0.77921 -0.80265 H -0.40524 -1.23334 -1.81095 C -0.42779 0.7795 -0.80233 H -0.4047 1.23412 -1.81041 H 0.70668 2.4084 0.14546 H 0.70736 -2.4085 0.14372 C 2.04021 0.77365 -0.53619 H 2.15656 1.16635 -1.56003 H 2.90155 1.15592 0.03981 C 2.04024 -0.77291 -0.53705 H 2.15608 -1.16443 -1.56142 H 2.90188 -1.15582 0.03805 O -1.72264 -1.15206 -0.28319 O -1.72293 1.15203 -0.2835 C -2.32565 0.00002 0.33543 H -3.38864 -0.00012 0.0596 H -2.107 0.00007 1.4125 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) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 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) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 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) 1.5587 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) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 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) 119.0095 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3365 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9374 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2197 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2782 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4245 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0208 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7066 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9455 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2206 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2703 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4214 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0207 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7089 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6537 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.336 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0103 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.05 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6754 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6732 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.253 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.8989 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9591 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6778 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0419 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6862 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2566 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.953 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8946 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3573 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2365 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8983 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1805 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8305 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2672 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9004 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3518 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2414 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8278 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2686 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1801 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8709 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8711 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.269 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2973 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7387 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2953 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7503 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0218 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6885 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2833 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6603 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3041 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7093 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3471 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0044 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9873 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9963 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0046 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2304 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7819 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1364 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.562 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4504 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5321 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.6054 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3823 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3006 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7338 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2542 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.369 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5565 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9639 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3406 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1062 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3734 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0034 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6866 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3058 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2836 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7087 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6621 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3456 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7501 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2618 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1699 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.423 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5889 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.503 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.4088 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5793 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3288 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2922 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3303 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7663 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9965 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3739 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5295 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3382 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0392 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1358 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.022 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7261 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1347 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7761 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.028 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1111 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0777 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1742 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0351 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.9082 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1279 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8552 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8555 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9138 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.186 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0222 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2162 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.506 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2678 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0294 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2483 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4532 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.3084 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0306 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4224 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9574 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1786 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4474 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9837 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.146 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 0.601015 -0.671219 1.469512 2 6 0 0.724148 -1.302403 0.098466 3 6 0 0.723823 1.302336 0.099422 4 6 0 0.600794 0.670126 1.469999 5 1 0 0.523362 -1.310386 2.334309 6 1 0 0.522861 1.308631 2.335258 7 6 0 -0.427816 -0.779210 -0.802654 8 1 0 -0.405243 -1.233341 -1.810947 9 6 0 -0.427787 0.779503 -0.802333 10 1 0 -0.404704 1.234117 -1.810409 11 1 0 0.706676 2.408398 0.145458 12 1 0 0.707360 -2.408503 0.143722 13 6 0 2.040207 0.773648 -0.536190 14 1 0 2.156558 1.166352 -1.560026 15 1 0 2.901551 1.155924 0.039807 16 6 0 2.040235 -0.772911 -0.537051 17 1 0 2.156078 -1.164430 -1.561420 18 1 0 2.901882 -1.155818 0.038047 19 8 0 -1.722641 -1.152059 -0.283186 20 8 0 -1.722931 1.152032 -0.283498 21 6 0 -2.325647 0.000019 0.335426 22 1 0 -3.388639 -0.000124 0.059599 23 1 0 -2.106996 0.000068 1.412499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514372 0.000000 3 C 2.405649 2.604739 0.000000 4 C 1.341345 2.405658 1.514367 0.000000 5 H 1.078164 2.244855 3.444012 2.162280 0.000000 6 H 2.162274 3.444017 2.244858 1.078163 2.619017 7 C 2.496576 1.553309 2.544179 2.885059 3.320757 8 H 3.477060 2.219494 3.369563 3.924271 4.248693 9 C 2.885188 2.544155 1.553294 2.496685 3.887267 10 H 3.924240 3.369279 2.219388 3.477095 4.951211 11 H 3.353852 3.711140 1.107152 2.187969 4.319031 12 H 2.187963 1.107153 3.711140 3.353852 2.457313 13 C 2.860377 2.538659 1.554471 2.471320 3.857950 14 H 3.869688 3.301082 2.196586 3.442048 4.895652 15 H 3.267258 3.284493 2.183458 2.752259 4.123495 16 C 2.471435 1.554454 2.538639 2.860524 3.291579 17 H 3.442096 2.196516 3.300710 3.869626 4.226555 18 H 2.752802 2.183498 3.284848 3.267960 3.309693 19 O 2.950006 2.480935 3.486492 3.434001 3.452662 20 O 3.434824 3.486882 2.481093 2.950709 4.238189 21 C 3.209683 3.324711 3.324304 3.209417 3.718810 22 H 4.284339 4.314216 4.313969 4.284161 4.711140 23 H 2.790556 3.382084 3.381362 2.790056 3.079904 6 7 8 9 10 6 H 0.000000 7 C 3.887076 0.000000 8 H 4.951163 1.106074 0.000000 9 C 3.320871 1.558713 2.251522 0.000000 10 H 4.248821 2.251575 2.467458 1.106085 0.000000 11 H 2.457336 3.513806 4.280905 2.199685 2.537620 12 H 4.319022 2.199738 2.537641 3.513824 4.280654 13 C 3.291468 2.928055 3.410753 2.482310 2.795220 14 H 4.226399 3.322320 3.519135 2.720770 2.574363 15 H 3.309166 3.941975 4.479817 3.454763 3.789556 16 C 3.858160 2.482309 2.795562 2.927712 3.409887 17 H 4.895664 2.720410 2.574369 3.321362 3.517475 18 H 4.124370 3.454779 3.789705 3.941878 4.479072 19 O 4.237160 1.444104 2.018960 2.382665 3.124613 20 O 3.453402 2.382549 3.124005 1.444079 2.018890 21 C 3.718305 2.346100 3.133057 2.346053 3.133309 22 H 4.710764 3.180712 3.731008 3.180784 3.731508 23 H 3.078956 2.886836 3.848099 2.886649 3.848092 11 12 13 14 15 11 H 0.000000 12 H 4.816901 0.000000 13 C 2.217060 3.516368 0.000000 14 H 2.559983 4.216933 1.102721 0.000000 15 H 2.529294 4.186934 1.104455 1.764820 0.000000 16 C 3.516380 2.217018 1.546559 2.195621 2.189757 17 H 4.216551 2.560080 2.195602 2.330782 2.916111 18 H 4.187374 2.529093 2.189765 2.915788 2.311743 19 O 4.331532 2.768719 4.234546 4.696119 5.178249 20 O 2.768655 4.332002 3.790546 4.084136 4.635771 21 C 3.877030 3.877739 4.518727 5.004321 5.361633 22 H 4.751837 4.752323 5.515982 5.893476 6.395571 23 H 3.914358 3.915560 4.647054 5.326727 5.320322 16 17 18 19 20 16 C 0.000000 17 H 1.102741 0.000000 18 H 1.104442 1.764821 0.000000 19 O 3.790440 4.083931 4.635668 0.000000 20 O 4.234514 4.695295 5.178654 2.304091 0.000000 21 C 4.518801 5.003981 5.362038 1.439993 1.439954 22 H 5.515964 5.892979 6.395838 2.054265 2.054206 23 H 4.647340 5.326730 5.321095 2.085779 2.085889 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099043 1.863585 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 0.601015 -0.671219 1.469512 2 6 0 0.724148 -1.302403 0.098466 3 6 0 0.723823 1.302336 0.099422 4 6 0 0.600794 0.670126 1.469999 5 1 0 0.523362 -1.310386 2.334309 6 1 0 0.522861 1.308631 2.335258 7 6 0 -0.427816 -0.779210 -0.802654 8 1 0 -0.405243 -1.233341 -1.810947 9 6 0 -0.427787 0.779503 -0.802333 10 1 0 -0.404704 1.234117 -1.810409 11 1 0 0.706676 2.408398 0.145458 12 1 0 0.707360 -2.408503 0.143722 13 6 0 2.040207 0.773648 -0.536190 14 1 0 2.156558 1.166352 -1.560026 15 1 0 2.901551 1.155924 0.039807 16 6 0 2.040235 -0.772911 -0.537051 17 1 0 2.156078 -1.164430 -1.561420 18 1 0 2.901882 -1.155818 0.038047 19 8 0 -1.722641 -1.152059 -0.283186 20 8 0 -1.722931 1.152032 -0.283498 21 6 0 -2.325647 0.000019 0.335426 22 1 0 -3.388639 -0.000124 0.059599 23 1 0 -2.106996 0.000068 1.412499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269409 1.1689265 1.0615294 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135753584227 -1.268420332199 2.776975067671 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 1.135753584227 -1.268420332199 2.776975067671 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 1.135753584227 -1.268420332199 2.776975067671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135753584227 -1.268420332199 2.776975067671 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368441117953 -2.461185253935 0.186073612083 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 1.368441117953 -2.461185253935 0.186073612083 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 1.368441117953 -2.461185253935 0.186073612083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368441117953 -2.461185253935 0.186073612083 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.367827428214 2.461058103770 0.187880190266 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 1.367827428214 2.461058103770 0.187880190266 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 1.367827428214 2.461058103770 0.187880190266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.367827428214 2.461058103770 0.187880190266 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135336197430 1.266354367557 2.777895364298 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 1.135336197430 1.266354367557 2.777895364298 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 1.135336197430 1.266354367557 2.777895364298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135336197430 1.266354367557 2.777895364298 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.989010565191 -2.476270901328 4.411204558212 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 0.989010565191 -2.476270901328 4.411204558212 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.988064286236 2.472953966135 4.412997908312 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 0.988064286236 2.472953966135 4.412997908312 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.808455262334 -1.472493560877 -1.516796400783 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 -0.808455262334 -1.472493560877 -1.516796400783 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 -0.808455262334 -1.472493560877 -1.516796400783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.808455262334 -1.472493560877 -1.516796400783 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.765798556498 -2.330676783415 -3.422194032489 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 -0.765798556498 -2.330676783415 -3.422194032489 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.808400178271 1.473047128886 -1.516189798695 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 -0.808400178271 1.473047128886 -1.516189798695 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 -0.808400178271 1.473047128886 -1.516189798695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.808400178271 1.473047128886 -1.516189798695 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.764779547696 2.332143080886 -3.421177359829 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 -0.764779547696 2.332143080886 -3.421177359829 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.335424494324 4.551212372864 0.274875622519 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 1.335424494324 4.551212372864 0.274875622519 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.336716195516 -4.551411326483 0.271595057953 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 1.336716195516 -4.551411326483 0.271595057953 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.855432578275 1.461982335864 -1.013252416510 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 3.855432578275 1.461982335864 -1.013252416510 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 3.855432578275 1.461982335864 -1.013252416510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.855432578275 1.461982335864 -1.013252416510 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.075304174611 2.204085326102 -2.948022061499 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 4.075304174611 2.204085326102 -2.948022061499 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.483136913641 2.184379127203 0.075224166854 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 5.483136913641 2.184379127203 0.075224166854 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.855485210801 -1.460590622490 -1.014879470710 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 3.855485210801 -1.460590622490 -1.014879470710 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 3.855485210801 -1.460590622490 -1.014879470710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.855485210801 -1.460590622490 -1.014879470710 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.074396684378 -2.200454329270 -2.950656339728 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 4.074396684378 -2.200454329270 -2.950656339728 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483761994747 -2.184180142746 0.071898248860 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 5.483761994747 -2.184180142746 0.071898248860 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.255319969804 -2.177075825535 -0.535144145985 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 -3.255319969804 -2.177075825535 -0.535144145985 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 -3.255319969804 -2.177075825535 -0.535144145985 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.255319969804 -2.177075825535 -0.535144145985 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.255867573522 2.177025149764 -0.535733740539 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 -3.255867573522 2.177025149764 -0.535733740539 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 -3.255867573522 2.177025149764 -0.535733740539 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.255867573522 2.177025149764 -0.535733740539 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394835957855 0.000036187284 0.633863116531 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 -4.394835957855 0.000036187284 0.633863116531 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 -4.394835957855 0.000036187284 0.633863116531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394835957855 0.000036187284 0.633863116531 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403599719329 -0.000233851234 0.112625626476 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 -6.403599719329 -0.000233851234 0.112625626476 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.981645449164 0.000128744306 2.669236111657 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 -3.981645449164 0.000128744306 2.669236111657 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 673.3912892057 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) = -500.580888846 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -- -19.14339 -19.14337 -10.27061 -10.23983 -10.23966 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11845 0.12088 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18347 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22031 0.22512 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28705 0.30580 0.34318 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56051 0.56512 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73103 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80414 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85276 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88537 0.89104 0.90077 0.91518 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97225 0.98334 1.01663 Alpha virt. eigenvalues -- 1.06268 1.10887 1.11574 1.14434 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26270 1.28300 1.30348 Alpha virt. eigenvalues -- 1.39414 1.39423 1.47804 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62197 1.64344 1.68472 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74896 1.75294 1.76025 Alpha virt. eigenvalues -- 1.80416 1.82717 1.83031 1.86334 1.86746 Alpha virt. eigenvalues -- 1.92174 1.95436 1.96245 1.96576 1.98462 Alpha virt. eigenvalues -- 2.02642 2.03325 2.05958 2.06116 2.10109 Alpha virt. eigenvalues -- 2.10347 2.13522 2.20948 2.21993 2.22742 Alpha virt. eigenvalues -- 2.24041 2.27071 2.29009 2.30057 2.36054 Alpha virt. eigenvalues -- 2.39370 2.40474 2.43589 2.43880 2.46794 Alpha virt. eigenvalues -- 2.47786 2.54222 2.59413 2.61428 2.65743 Alpha virt. eigenvalues -- 2.66300 2.69371 2.69575 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77573 2.84216 2.86886 2.89207 2.92711 Alpha virt. eigenvalues -- 2.97419 3.13476 4.00056 4.17355 4.18046 Alpha virt. eigenvalues -- 4.26863 4.30015 4.42950 4.43195 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71901 4.98233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14337 -10.27061 -10.23983 -10.23966 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 3 2PX 0.00001 -0.00004 0.00006 0.00001 -0.00004 4 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 6 3S 0.00028 0.00008 0.00100 -0.00011 0.00293 7 3PX -0.00004 0.00000 -0.00004 0.00002 -0.00005 8 3PY 0.00009 0.00001 -0.00010 0.00038 0.00227 9 3PZ -0.00015 -0.00012 -0.00053 -0.00037 -0.00103 10 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 11 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 13 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00007 16 2 C 1S 0.00000 0.00002 0.00005 0.00131 0.00135 17 2S 0.00000 0.00009 0.00020 -0.00023 -0.00047 18 2PX 0.00001 -0.00007 0.00003 0.00007 -0.00021 19 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00006 -0.00135 0.00330 0.00614 22 3PX 0.00004 0.00040 0.00021 -0.00175 -0.00280 23 3PY -0.00008 -0.00014 -0.00074 0.00045 0.00164 24 3PZ -0.00009 -0.00024 -0.00046 -0.00054 -0.00021 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 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0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 48 2PX -0.00004 0.00001 0.00006 0.00000 0.00004 49 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 50 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 51 3S 0.00002 0.00029 0.00100 0.00002 -0.00293 52 3PX 0.00001 -0.00004 -0.00004 0.00002 0.00005 53 3PY 0.00001 -0.00010 0.00010 -0.00048 0.00225 54 3PZ -0.00009 -0.00018 -0.00053 -0.00041 0.00101 55 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 59 4XZ 0.00002 0.00001 -0.00001 0.00008 -0.00011 60 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 62 2S 0.00005 0.00007 0.00000 0.00026 0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00006 0.00006 0.00000 0.00028 -0.00061 65 7 C 1S -0.00001 0.00000 -0.00021 0.68720 0.71730 66 2S 0.00002 0.00016 -0.00042 0.03428 0.03717 67 2PX 0.00006 -0.00030 0.00001 -0.00036 -0.00026 68 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00003 69 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00047 70 3S 0.00049 -0.00184 0.00126 -0.01009 -0.02579 71 3PX -0.00057 0.00139 -0.00063 -0.00022 0.00000 72 3PY 0.00003 0.00047 0.00049 0.00083 -0.00483 73 3PZ 0.00027 -0.00029 0.00088 -0.00149 -0.00473 74 4XX -0.00007 0.00023 0.00008 -0.00601 -0.00598 75 4YY -0.00007 0.00007 -0.00008 -0.00627 -0.00591 76 4ZZ -0.00002 0.00005 -0.00008 -0.00595 -0.00582 77 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 78 4XZ 0.00001 -0.00008 -0.00013 -0.00006 -0.00004 79 4YZ -0.00001 -0.00005 0.00001 0.00012 -0.00001 80 8 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 81 2S 0.00007 0.00008 0.00024 0.00148 0.00101 82 9 C 1S 0.00000 -0.00001 -0.00021 0.71695 -0.68757 83 2S 0.00016 0.00005 -0.00042 0.03583 -0.03569 84 2PX -0.00031 0.00000 0.00001 -0.00038 0.00024 85 2PY 0.00013 0.00002 0.00015 -0.00010 -0.00003 86 2PZ 0.00012 -0.00001 -0.00003 0.00040 -0.00045 87 3S 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0.00004 107 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 108 3S -0.00081 0.00005 0.00020 0.00046 -0.00042 109 3PX 0.00050 -0.00007 -0.00024 -0.00042 0.00082 110 3PY 0.00002 -0.00011 -0.00011 0.00010 -0.00040 111 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 112 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 113 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 114 4ZZ 0.00006 0.00001 -0.00001 -0.00005 0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 116 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 117 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 118 14 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 119 2S 0.00005 0.00000 0.00000 -0.00037 0.00048 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00014 0.00004 0.00009 0.00042 -0.00058 122 16 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 124 2PX 0.00001 -0.00004 -0.00001 0.00010 0.00014 125 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 126 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 127 3S 0.00021 -0.00079 0.00020 0.00044 0.00043 128 3PX -0.00017 0.00047 -0.00024 -0.00039 -0.00083 129 3PY 0.00011 0.00001 0.00011 -0.00008 -0.00040 130 3PZ -0.00008 0.00009 -0.00002 -0.00038 -0.00081 131 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 132 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 135 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00006 136 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 137 17 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 138 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 139 18 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 140 2S 0.00006 -0.00013 0.00009 0.00040 0.00060 141 19 O 1S -0.09929 0.98774 -0.00010 -0.00006 -0.00019 142 2S -0.00253 0.02558 -0.00015 -0.00010 -0.00066 143 2PX -0.00004 0.00034 0.00009 -0.00008 -0.00006 144 2PY -0.00010 0.00078 -0.00002 0.00000 -0.00002 145 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00133 0.01306 0.00201 0.00110 0.00551 147 3PX -0.00016 0.00037 -0.00064 0.00057 0.00152 148 3PY 0.00009 0.00044 0.00003 -0.00035 0.00063 149 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 150 4XX 0.00084 -0.00818 -0.00025 -0.00035 -0.00056 151 4YY 0.00077 -0.00824 -0.00052 -0.00003 -0.00049 152 4ZZ 0.00083 -0.00816 -0.00010 -0.00016 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 154 4XZ 0.00002 0.00003 0.00016 0.00019 0.00027 155 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 156 20 O 1S 0.98774 0.09929 -0.00010 -0.00007 0.00018 157 2S 0.02557 0.00262 -0.00015 -0.00013 0.00065 158 2PX 0.00034 0.00003 0.00009 -0.00008 0.00005 159 2PY -0.00078 -0.00006 0.00002 0.00000 -0.00002 160 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 161 3S 0.01306 0.00129 0.00201 0.00134 -0.00545 162 3PX 0.00040 -0.00009 -0.00064 0.00063 -0.00150 163 3PY -0.00042 -0.00018 -0.00003 0.00033 0.00064 164 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 165 4XX -0.00818 -0.00080 -0.00025 -0.00037 0.00055 166 4YY -0.00822 -0.00088 -0.00052 -0.00005 0.00048 167 4ZZ -0.00816 -0.00081 -0.00010 -0.00018 0.00040 168 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 169 4XZ 0.00003 0.00003 0.00016 0.00020 -0.00026 170 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00021 0.00026 0.04861 -0.00070 -0.00001 173 2PX 0.00011 0.00013 0.00070 -0.00006 0.00000 174 2PY 0.00032 -0.00026 0.00000 0.00000 0.00018 175 2PZ -0.00014 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00228 -0.01442 0.00286 0.00006 177 3PX -0.00036 -0.00044 -0.00115 0.00176 0.00004 178 3PY -0.00086 0.00070 0.00000 0.00000 0.00002 179 3PZ 0.00050 0.00061 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00026 0.00032 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 184 4XZ -0.00006 -0.00007 0.00003 -0.00019 0.00000 185 4YZ -0.00014 0.00012 0.00000 0.00000 0.00002 186 22 H 1S 0.00011 0.00014 -0.00020 0.00000 0.00000 187 2S 0.00007 0.00009 0.00232 0.00038 0.00001 188 23 H 1S 0.00010 0.00012 -0.00003 -0.00020 0.00000 189 2S -0.00003 -0.00003 0.00288 -0.00057 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 1 1 C 1S -0.00746 0.00857 -0.00114 -0.00093 0.70205 2 2S -0.00021 0.00020 -0.00037 -0.00049 0.03498 3 2PX -0.00004 0.00003 -0.00005 0.00000 -0.00008 4 2PY -0.00007 0.00001 -0.00009 0.00004 -0.00011 5 2PZ 0.00024 0.00000 0.00011 0.00014 -0.00031 6 3S -0.01065 0.00371 0.00053 0.00294 -0.00753 7 3PX -0.00053 0.00007 0.00013 0.00025 0.00015 8 3PY -0.00118 -0.00051 0.00034 0.00152 0.00036 9 3PZ 0.00620 -0.00174 -0.00060 -0.00138 0.00132 10 4XX 0.00011 -0.00022 -0.00009 -0.00009 -0.00664 11 4YY 0.00010 -0.00011 -0.00008 -0.00013 -0.00652 12 4ZZ 0.00007 -0.00021 -0.00007 -0.00007 -0.00655 13 4XY -0.00002 0.00003 0.00004 0.00005 0.00001 14 4XZ 0.00002 0.00000 -0.00008 -0.00008 -0.00004 15 4YZ 0.00011 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0.46068 177 3PX 0.23978 178 3PY 0.11452 179 3PZ 0.23541 180 4XX 0.01269 181 4YY 0.00214 182 4ZZ 0.01380 183 4XY 0.01653 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53926 187 2S 0.31522 188 23 H 1S 0.53951 189 2S 0.32552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947569 0.358586 -0.042523 0.660072 0.369108 -0.046770 2 C 0.358586 5.078290 0.006079 -0.042515 -0.044142 0.005174 3 C -0.042523 0.006079 5.078327 0.358606 0.005174 -0.044145 4 C 0.660072 -0.042515 0.358606 4.947615 -0.046768 0.369108 5 H 0.369108 -0.044142 0.005174 -0.046768 0.589127 -0.006061 6 H -0.046770 0.005174 -0.044145 0.369108 -0.006061 0.589131 7 C -0.026558 0.340600 -0.047082 -0.027341 0.002318 0.000099 8 H 0.005471 -0.057020 0.002814 0.000678 -0.000168 0.000017 9 C -0.027350 -0.047077 0.340580 -0.026548 0.000099 0.002319 10 H 0.000678 0.002810 -0.057032 0.005469 0.000017 -0.000168 11 H 0.005950 0.000119 0.369022 -0.036213 -0.000128 -0.005897 12 H -0.036211 0.369025 0.000119 0.005950 -0.005897 -0.000128 13 C -0.031491 -0.043304 0.324299 -0.031785 -0.000074 0.003128 14 H 0.000990 0.001165 -0.035452 0.005333 0.000019 -0.000189 15 H 0.002187 0.001581 -0.025623 -0.004830 -0.000019 0.000596 16 C -0.031772 0.324316 -0.043300 -0.031492 0.003129 -0.000074 17 H 0.005333 -0.035468 0.001160 0.000990 -0.000189 0.000019 18 H -0.004829 -0.025609 0.001587 0.002183 0.000595 -0.000019 19 O 0.005854 -0.050819 0.000022 -0.001084 0.000197 -0.000030 20 O -0.001079 0.000032 -0.050787 0.005835 -0.000030 0.000197 21 C -0.000447 -0.000433 -0.000445 -0.000441 -0.000156 -0.000157 22 H 0.000435 -0.000393 -0.000392 0.000435 -0.000003 -0.000003 23 H 0.001978 0.002877 0.002878 0.001998 0.000417 0.000419 7 8 9 10 11 12 1 C -0.026558 0.005471 -0.027350 0.000678 0.005950 -0.036211 2 C 0.340600 -0.057020 -0.047077 0.002810 0.000119 0.369025 3 C -0.047082 0.002814 0.340580 -0.057032 0.369022 0.000119 4 C -0.027341 0.000678 -0.026548 0.005469 -0.036213 0.005950 5 H 0.002318 -0.000168 0.000099 0.000017 -0.000128 -0.005897 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005897 -0.000128 7 C 4.900723 0.365945 0.324430 -0.032250 0.005010 -0.035640 8 H 0.365945 0.615771 -0.032264 -0.004910 -0.000145 -0.003873 9 C 0.324430 -0.032264 4.900697 0.365956 -0.035650 0.005010 10 H -0.032250 -0.004910 0.365956 0.615751 -0.003870 -0.000145 11 H 0.005010 -0.000145 -0.035650 -0.003870 0.605002 0.000002 12 H -0.035640 -0.003873 0.005010 -0.000145 0.000002 0.605007 13 C -0.015256 0.000281 -0.036219 0.000326 -0.035475 0.005143 14 H 0.001406 -0.000350 -0.004647 0.005101 -0.001912 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002445 -0.000131 16 C -0.036227 0.000325 -0.015262 0.000280 0.005142 -0.035485 17 H -0.004650 0.005102 0.001408 -0.000351 -0.000145 -0.001909 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002448 19 O 0.239137 -0.042977 -0.036102 0.002223 -0.000059 0.000562 20 O -0.036130 0.002221 0.239153 -0.042975 0.000564 -0.000059 21 C -0.054748 0.006334 -0.054740 0.006337 -0.000358 -0.000357 22 H 0.003497 0.000139 0.003505 0.000138 -0.000002 -0.000002 23 H 0.000778 -0.000474 0.000765 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031491 0.000990 0.002187 -0.031772 0.005333 -0.004829 2 C -0.043304 0.001165 0.001581 0.324316 -0.035468 -0.025609 3 C 0.324299 -0.035452 -0.025623 -0.043300 0.001160 0.001587 4 C -0.031785 0.005333 -0.004830 -0.031492 0.000990 0.002183 5 H -0.000074 0.000019 -0.000019 0.003129 -0.000189 0.000595 6 H 0.003128 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015256 0.001406 0.000212 -0.036227 -0.004650 0.003855 8 H 0.000281 -0.000350 0.000020 0.000325 0.005102 -0.000217 9 C -0.036219 -0.004647 0.003856 -0.015262 0.001408 0.000212 10 H 0.000326 0.005101 -0.000217 0.000280 -0.000351 0.000020 11 H -0.035475 -0.001912 -0.002445 0.005142 -0.000145 -0.000131 12 H 0.005143 -0.000145 -0.000131 -0.035485 -0.001909 -0.002448 13 C 5.119587 0.360637 0.365776 0.350660 -0.033266 -0.031501 14 H 0.360637 0.608053 -0.037342 -0.033264 -0.008948 0.004489 15 H 0.365776 -0.037342 0.590338 -0.031501 0.004492 -0.010914 16 C 0.350660 -0.033264 -0.031501 5.119580 0.360643 0.365779 17 H -0.033266 -0.008948 0.004492 0.360643 0.608074 -0.037344 18 H -0.031501 0.004489 -0.010914 0.365779 -0.037344 0.590326 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002983 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 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 0.005854 -0.001079 -0.000447 0.000435 0.001978 2 C -0.050819 0.000032 -0.000433 -0.000393 0.002877 3 C 0.000022 -0.050787 -0.000445 -0.000392 0.002878 4 C -0.001084 0.005835 -0.000441 0.000435 0.001998 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 6 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 7 C 0.239137 -0.036130 -0.054748 0.003497 0.000778 8 H -0.042977 0.002221 0.006334 0.000139 -0.000474 9 C -0.036102 0.239153 -0.054740 0.003505 0.000765 10 H 0.002223 -0.042975 0.006337 0.000138 -0.000474 11 H -0.000059 0.000564 -0.000358 -0.000002 0.000106 12 H 0.000562 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002983 -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 8.276410 -0.048566 0.254578 -0.033371 -0.049107 20 O -0.048566 8.276298 0.254616 -0.033375 -0.049082 21 C 0.254578 0.254616 4.664990 0.363687 0.353323 22 H -0.033371 -0.033375 0.363687 0.608198 -0.058041 23 H -0.049107 -0.049082 0.353323 -0.058041 0.656789 Mulliken charges: 1 1 C -0.115181 2 C -0.143874 3 C -0.143886 4 C -0.115253 5 H 0.133436 6 H 0.133433 7 C 0.127872 8 H 0.137281 9 C 0.127869 10 H 0.137287 11 H 0.131514 12 H 0.131510 13 C -0.274501 14 H 0.135006 15 H 0.144022 16 C -0.274513 17 H 0.135001 18 H 0.144024 19 O -0.520062 20 O -0.520027 21 C 0.208555 22 H 0.145523 23 H 0.134965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018255 2 C -0.012364 3 C -0.012371 4 C 0.018180 7 C 0.265153 9 C 0.265156 13 C 0.004527 16 C 0.004511 19 O -0.520062 20 O -0.520027 21 C 0.489042 Electronic spatial extent (au): = 1341.6020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7072 Y= 0.0004 Z= 0.1977 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1519 YY= -66.7140 ZZ= -61.9960 XY= -0.0002 XZ= -2.0731 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1980 YY= -1.7600 ZZ= 2.9580 XY= -0.0002 XZ= -2.0731 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7912 YYY= -0.0020 ZZZ= -1.9833 XYY= 6.9871 XXY= -0.0036 XXZ= 3.6060 XZZ= -5.4064 YZZ= 0.0014 YYZ= 1.8670 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8308 YYYY= -449.8677 ZZZZ= -349.8805 XXXY= 0.0036 XXXZ= -5.3651 YYYX= -0.0078 YYYZ= -0.0070 ZZZX= 2.1500 ZZZY= 0.0001 XXYY= -251.4275 XXZZ= -221.3387 YYZZ= -127.8383 XXYZ= 0.0020 YYXZ= 1.2565 ZZXY= 0.0033 N-N= 6.733912892057D+02 E-N=-2.512001085897D+03 KE= 4.958018378641D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143386 29.026930 2 O -19.143366 29.026898 3 O -10.270609 15.889599 4 O -10.239835 15.887621 5 O -10.239655 15.895890 6 O -10.194637 15.894930 7 O -10.194609 15.886136 8 O -10.189201 15.882903 9 O -10.189010 15.889558 10 O -10.184176 15.875334 11 O -10.183340 15.888554 12 O -1.062216 2.255734 13 O -0.974971 2.721656 14 O -0.862054 1.367257 15 O -0.749314 1.502978 16 O -0.749016 1.588018 17 O -0.740846 1.500504 18 O -0.635668 1.702810 19 O -0.608687 1.633261 20 O -0.593039 1.371614 21 O -0.591986 1.505013 22 O -0.525706 0.966504 23 O -0.496537 1.162489 24 O -0.496075 1.535507 25 O -0.476889 1.404493 26 O -0.461104 1.153885 27 O -0.430322 1.516236 28 O -0.424515 1.176274 29 O -0.412461 1.269318 30 O -0.399801 1.305199 31 O -0.388182 1.491259 32 O -0.380017 1.268872 33 O -0.375239 1.496316 34 O -0.349130 1.575675 35 O -0.341702 1.545741 36 O -0.317007 2.237216 37 O -0.306493 1.454335 38 O -0.304415 1.567316 39 O -0.263341 1.625731 40 O -0.254033 2.189794 41 O -0.232310 1.765561 42 V 0.014654 1.386279 43 V 0.076412 0.914649 44 V 0.090352 1.350600 45 V 0.118446 0.915334 46 V 0.120885 1.818736 47 V 0.138047 1.110617 48 V 0.138633 1.074451 49 V 0.140880 1.173846 50 V 0.159239 1.440231 51 V 0.160339 1.268267 52 V 0.164325 1.640066 53 V 0.181103 1.309741 54 V 0.183473 1.195822 55 V 0.193294 1.293669 56 V 0.202976 1.864771 57 V 0.209747 1.605613 58 V 0.220305 1.615953 59 V 0.225124 1.275688 60 V 0.232679 2.130714 61 V 0.239142 1.404434 62 V 0.253633 1.723332 63 V 0.287045 2.018945 64 V 0.305799 2.089829 65 V 0.343182 1.933233 66 V 0.407996 2.414870 67 V 0.412384 1.913436 68 V 0.482749 1.607544 69 V 0.506921 2.122267 70 V 0.526589 1.947005 71 V 0.533439 1.863297 72 V 0.535163 2.535500 73 V 0.560515 2.156016 74 V 0.565115 2.152397 75 V 0.580660 1.930563 76 V 0.598604 2.466413 77 V 0.604601 2.212067 78 V 0.615490 2.524662 79 V 0.636336 2.137605 80 V 0.642300 2.751862 81 V 0.655599 2.567120 82 V 0.685604 2.595666 83 V 0.686641 2.198408 84 V 0.706742 2.310210 85 V 0.731028 2.093332 86 V 0.748728 2.239121 87 V 0.792496 2.422626 88 V 0.804145 2.458935 89 V 0.819123 2.390460 90 V 0.821410 2.792979 91 V 0.840750 2.596950 92 V 0.842277 2.616633 93 V 0.850307 2.702314 94 V 0.852757 2.618925 95 V 0.859696 2.396459 96 V 0.867692 2.727288 97 V 0.885372 2.435784 98 V 0.891043 2.855392 99 V 0.900768 2.620514 100 V 0.915176 2.574272 101 V 0.933410 2.637189 102 V 0.947336 2.710520 103 V 0.952843 2.742742 104 V 0.972252 2.646028 105 V 0.983339 2.472634 106 V 1.016630 2.588752 107 V 1.062678 2.431680 108 V 1.108871 2.953294 109 V 1.115739 2.581936 110 V 1.144344 2.618132 111 V 1.173009 2.460820 112 V 1.190640 2.700266 113 V 1.213648 2.298628 114 V 1.262702 2.375904 115 V 1.282999 2.653017 116 V 1.303482 2.449064 117 V 1.394139 2.929882 118 V 1.394226 2.911869 119 V 1.478036 2.625298 120 V 1.489928 2.640444 121 V 1.509212 2.693406 122 V 1.585303 2.838567 123 V 1.621966 2.816939 124 V 1.643435 2.805884 125 V 1.684717 2.915479 126 V 1.704487 2.920798 127 V 1.708139 3.023056 128 V 1.710690 3.001149 129 V 1.748965 3.081503 130 V 1.752939 3.012704 131 V 1.760252 3.011941 132 V 1.804164 3.120037 133 V 1.827174 3.128664 134 V 1.830309 3.007368 135 V 1.863342 3.133804 136 V 1.867464 3.528751 137 V 1.921744 3.403067 138 V 1.954357 3.383237 139 V 1.962449 3.270946 140 V 1.965763 3.689851 141 V 1.984619 3.643830 142 V 2.026416 3.627192 143 V 2.033248 3.577389 144 V 2.059584 3.696982 145 V 2.061159 3.435636 146 V 2.101090 3.471515 147 V 2.103474 3.448378 148 V 2.135219 3.676396 149 V 2.209484 3.850459 150 V 2.219930 3.608387 151 V 2.227416 3.693948 152 V 2.240412 3.929299 153 V 2.270706 3.666004 154 V 2.290091 3.603426 155 V 2.300567 3.685854 156 V 2.360544 3.795162 157 V 2.393705 3.832598 158 V 2.404743 3.767062 159 V 2.435885 3.868842 160 V 2.438798 3.878560 161 V 2.467944 3.905438 162 V 2.477859 3.933207 163 V 2.542223 4.019806 164 V 2.594132 4.087633 165 V 2.614282 4.249742 166 V 2.657434 4.208827 167 V 2.663001 4.129080 168 V 2.693708 4.168673 169 V 2.695753 4.199906 170 V 2.700840 4.188657 171 V 2.748103 4.371835 172 V 2.775730 4.305626 173 V 2.842155 4.448496 174 V 2.868860 4.656512 175 V 2.892068 4.605588 176 V 2.927114 4.640353 177 V 2.974188 4.520281 178 V 3.134756 5.056625 179 V 4.000562 10.710949 180 V 4.173552 10.585937 181 V 4.180462 10.210009 182 V 4.268635 10.215753 183 V 4.300146 10.339482 184 V 4.429503 10.540680 185 V 4.431950 10.745963 186 V 4.564320 10.571619 187 V 4.566286 10.657387 188 V 4.719014 11.136244 189 V 4.982332 11.915014 Total kinetic energy from orbitals= 4.958018378641D+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 -0.000464616 0.002997490 -0.006797448 2 6 0.001109410 -0.001562502 -0.004353514 3 6 0.001113593 0.001567387 -0.004346386 4 6 -0.000476452 -0.002998340 -0.006797982 5 1 -0.000524427 0.000133577 0.007344751 6 1 -0.000519750 -0.000136947 0.007345944 7 6 -0.013449118 -0.006322769 0.003727315 8 1 0.006656097 0.005513026 0.005105683 9 6 -0.013469071 0.006307180 0.003706349 10 1 0.006647251 -0.005524388 0.005111488 11 1 -0.000208642 -0.008761636 -0.001312325 12 1 -0.000216225 0.008763215 -0.001306897 13 6 0.008724889 0.008346687 -0.000683122 14 1 -0.001664464 -0.000834316 0.002891297 15 1 -0.005083661 -0.001272980 -0.003088602 16 6 0.008725891 -0.008342926 -0.000715430 17 1 -0.001660201 0.000831674 0.002904288 18 1 -0.005079417 0.001274993 -0.003078953 19 8 -0.002067917 0.012048893 0.005414073 20 8 -0.002066615 -0.012024644 0.005439491 21 6 0.020158916 -0.000015145 -0.023219587 22 1 0.001520605 0.000003137 0.008214746 23 1 -0.007706076 0.000009334 -0.001505177 ------------------------------------------------------------------- Cartesian Forces: Max 0.023219587 RMS 0.006502199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014026313 RMS 0.002963465 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 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24174 Eigenvalues --- 0.25531 0.25752 0.27096 0.27427 0.28073 Eigenvalues --- 0.30086 0.32903 0.32903 0.33018 0.33019 Eigenvalues --- 0.33194 0.33196 0.33381 0.33383 0.33788 Eigenvalues --- 0.33883 0.35834 0.36037 0.36217 0.36217 Eigenvalues --- 0.38999 0.39089 0.50961 RFO step: Lambda=-7.60455454D-03 EMin= 3.63899007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182538 RMS(Int)= 0.00079378 Iteration 2 RMS(Cart)= 0.00076351 RMS(Int)= 0.00031436 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 -0.00008 0.00000 -0.00165 -0.00178 2.85997 R2 2.53477 -0.00471 0.00000 -0.00999 -0.01032 2.52446 R3 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R4 2.93533 -0.00286 0.00000 -0.01030 -0.01018 2.92515 R5 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R6 2.93749 0.00091 0.00000 0.00467 0.00466 2.94216 R7 2.86174 -0.00008 0.00000 -0.00163 -0.00177 2.85997 R8 2.93530 -0.00285 0.00000 -0.01028 -0.01016 2.92514 R9 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R10 2.93752 0.00091 0.00000 0.00465 0.00464 2.94217 R11 2.03743 0.00585 0.00000 0.01583 0.01583 2.05326 R12 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 R13 2.94554 -0.00409 0.00000 -0.01633 -0.01615 2.92939 R14 2.72896 -0.00610 0.00000 -0.01553 -0.01558 2.71338 R15 2.09020 -0.00679 0.00000 -0.02010 -0.02010 2.07009 R16 2.72891 -0.00610 0.00000 -0.01552 -0.01556 2.71335 R17 2.08384 -0.00316 0.00000 -0.00925 -0.00925 2.07459 R18 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R19 2.92257 0.00291 0.00000 0.01422 0.01420 2.93678 R20 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R21 2.08709 -0.00601 0.00000 -0.01769 -0.01769 2.06940 R22 2.72119 -0.01402 0.00000 -0.03415 -0.03401 2.68719 R23 2.72112 -0.01403 0.00000 -0.03416 -0.03402 2.68710 R24 2.07529 -0.00354 0.00000 -0.01020 -0.01020 2.06508 R25 2.07689 -0.00301 0.00000 -0.00871 -0.00871 2.06818 A1 2.00109 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A2 2.07711 0.00460 0.00000 0.03015 0.03013 2.10724 A3 2.20499 -0.00451 0.00000 -0.02421 -0.02423 2.18076 A4 1.90132 -0.00120 0.00000 0.00086 0.00093 1.90224 A5 1.95860 0.00058 0.00000 0.00289 0.00280 1.96140 A6 1.87236 0.00145 0.00000 0.01382 0.01382 1.88618 A7 1.92727 -0.00051 0.00000 -0.01253 -0.01260 1.91467 A8 1.85041 0.00146 0.00000 0.00684 0.00674 1.85715 A9 1.94965 -0.00169 0.00000 -0.01082 -0.01079 1.93885 A10 1.90146 -0.00120 0.00000 0.00085 0.00092 1.90237 A11 1.95862 0.00058 0.00000 0.00290 0.00280 1.96142 A12 1.87222 0.00145 0.00000 0.01384 0.01384 1.88606 A13 1.92722 -0.00051 0.00000 -0.01251 -0.01258 1.91464 A14 1.85041 0.00146 0.00000 0.00683 0.00673 1.85714 A15 1.94969 -0.00169 0.00000 -0.01085 -0.01082 1.93886 A16 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A17 2.20498 -0.00451 0.00000 -0.02421 -0.02423 2.18075 A18 2.07712 0.00460 0.00000 0.03014 0.03012 2.10724 A19 1.95564 -0.00292 0.00000 -0.03971 -0.04116 1.91449 A20 1.91420 0.00013 0.00000 -0.00341 -0.00352 1.91067 A21 1.94906 0.00291 0.00000 0.03655 0.03645 1.98551 A22 1.99409 -0.00024 0.00000 -0.02964 -0.03095 1.96314 A23 1.81338 0.00195 0.00000 0.04142 0.04221 1.85558 A24 1.83188 -0.00146 0.00000 0.00241 0.00217 1.83405 A25 1.91424 0.00013 0.00000 -0.00344 -0.00355 1.91068 A26 1.95550 -0.00292 0.00000 -0.03966 -0.04110 1.91440 A27 1.94929 0.00290 0.00000 0.03647 0.03636 1.98566 A28 1.99415 -0.00024 0.00000 -0.02967 -0.03098 1.96317 A29 1.83178 -0.00145 0.00000 0.00251 0.00227 1.83404 A30 1.81330 0.00195 0.00000 0.04141 0.04220 1.85550 A31 1.92610 -0.00037 0.00000 -0.01056 -0.01060 1.91549 A32 1.90654 0.00021 0.00000 0.00161 0.00167 1.90820 A33 1.91809 -0.00159 0.00000 -0.01078 -0.01079 1.90729 A34 1.85320 -0.00005 0.00000 0.00519 0.00515 1.85835 A35 1.93436 0.00067 0.00000 0.00215 0.00203 1.93639 A36 1.92452 0.00121 0.00000 0.01306 0.01300 1.93753 A37 1.91812 -0.00160 0.00000 -0.01080 -0.01081 1.90731 A38 1.92600 -0.00037 0.00000 -0.01055 -0.01060 1.91540 A39 1.90662 0.00021 0.00000 0.00162 0.00167 1.90829 A40 1.93431 0.00068 0.00000 0.00217 0.00205 1.93636 A41 1.92455 0.00121 0.00000 0.01305 0.01300 1.93755 A42 1.85319 -0.00005 0.00000 0.00518 0.00514 1.85833 A43 1.90015 -0.00075 0.00000 -0.01072 -0.01048 1.88967 A44 1.90016 -0.00076 0.00000 -0.01077 -0.01054 1.88962 A45 1.85474 0.00462 0.00000 0.02651 0.02619 1.88093 A46 1.87269 0.00102 0.00000 0.01710 0.01642 1.88912 A47 1.91530 0.00086 0.00000 0.00906 0.00878 1.92408 A48 1.87266 0.00101 0.00000 0.01706 0.01638 1.88904 A49 1.91550 0.00085 0.00000 0.00893 0.00864 1.92415 A50 2.02496 -0.00734 0.00000 -0.07050 -0.07048 1.95448 D1 -0.98940 -0.00083 0.00000 -0.00804 -0.00807 -0.99747 D2 -3.12908 0.00029 0.00000 0.00533 0.00541 -3.12368 D3 1.00636 0.00104 0.00000 0.00753 0.00758 1.01394 D4 2.15206 -0.00089 0.00000 -0.00588 -0.00592 2.14615 D5 0.01238 0.00023 0.00000 0.00749 0.00756 0.01994 D6 -2.13536 0.00098 0.00000 0.00969 0.00973 -2.12563 D7 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D8 3.14137 -0.00006 0.00000 0.00242 0.00234 -3.13948 D9 -3.14153 0.00007 0.00000 -0.00236 -0.00228 3.13938 D10 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D11 -3.11071 -0.00159 0.00000 -0.06332 -0.06267 3.10981 D12 0.93867 0.00087 0.00000 0.00925 0.00921 0.94788 D13 -1.08448 0.00086 0.00000 -0.01319 -0.01333 -1.09781 D14 -0.95229 -0.00202 0.00000 -0.06738 -0.06681 -1.01909 D15 3.09709 0.00044 0.00000 0.00519 0.00507 3.10217 D16 1.07394 0.00043 0.00000 -0.01726 -0.01746 1.05647 D17 1.16248 -0.00346 0.00000 -0.08328 -0.08274 1.07974 D18 -1.07132 -0.00100 0.00000 -0.01071 -0.01086 -1.08218 D19 -3.09448 -0.00101 0.00000 -0.03316 -0.03340 -3.12788 D20 -0.95529 -0.00017 0.00000 -0.00510 -0.00515 -0.96043 D21 -3.09367 0.00029 0.00000 0.00645 0.00627 -3.08740 D22 1.15836 0.00045 0.00000 0.00528 0.00515 1.16351 D23 1.07436 -0.00015 0.00000 0.00578 0.00601 1.08037 D24 -1.06402 0.00032 0.00000 0.01733 0.01743 -1.04659 D25 -3.09518 0.00047 0.00000 0.01616 0.01631 -3.07887 D26 -3.10854 -0.00081 0.00000 -0.01126 -0.01113 -3.11967 D27 1.03626 -0.00034 0.00000 0.00029 0.00029 1.03655 D28 -0.99490 -0.00019 0.00000 -0.00089 -0.00084 -0.99573 D29 0.98937 0.00083 0.00000 0.00807 0.00810 0.99747 D30 -2.15209 0.00089 0.00000 0.00584 0.00587 -2.14622 D31 3.12909 -0.00028 0.00000 -0.00528 -0.00535 3.12374 D32 -0.01237 -0.00022 0.00000 -0.00751 -0.00758 -0.01995 D33 -1.00639 -0.00104 0.00000 -0.00749 -0.00754 -1.01393 D34 2.13533 -0.00098 0.00000 -0.00973 -0.00977 2.12556 D35 -0.93812 -0.00087 0.00000 -0.00929 -0.00924 -0.94736 D36 3.11126 0.00160 0.00000 0.06331 0.06266 -3.10927 D37 1.08507 -0.00085 0.00000 0.01322 0.01336 1.09842 D38 -3.09662 -0.00044 0.00000 -0.00523 -0.00512 -3.10173 D39 0.95276 0.00202 0.00000 0.06736 0.06679 1.01954 D40 -1.07343 -0.00042 0.00000 0.01727 0.01748 -1.05595 D41 1.07179 0.00100 0.00000 0.01069 0.01084 1.08263 D42 -1.16203 0.00346 0.00000 0.08329 0.08274 -1.07928 D43 3.09497 0.00101 0.00000 0.03320 0.03344 3.12841 D44 3.09433 -0.00030 0.00000 -0.00656 -0.00638 3.08795 D45 -1.15768 -0.00045 0.00000 -0.00538 -0.00525 -1.16293 D46 0.95585 0.00017 0.00000 0.00501 0.00506 0.96091 D47 1.06459 -0.00032 0.00000 -0.01743 -0.01753 1.04706 D48 3.09576 -0.00048 0.00000 -0.01625 -0.01640 3.07936 D49 -1.07389 0.00015 0.00000 -0.00586 -0.00609 -1.07998 D50 -1.03565 0.00034 0.00000 -0.00039 -0.00039 -1.03604 D51 0.99552 0.00019 0.00000 0.00079 0.00074 0.99626 D52 3.10906 0.00081 0.00000 0.01118 0.01105 3.12011 D53 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D54 2.21179 -0.00401 0.00000 -0.07950 -0.07915 2.13263 D55 -2.09675 -0.00267 0.00000 -0.04268 -0.04256 -2.13930 D56 -2.21266 0.00401 0.00000 0.07957 0.07922 -2.13344 D57 -0.00049 0.00000 0.00000 0.00004 0.00004 -0.00045 D58 1.97416 0.00134 0.00000 0.03686 0.03664 2.01080 D59 2.09575 0.00267 0.00000 0.04279 0.04266 2.13841 D60 -1.97526 -0.00134 0.00000 -0.03674 -0.03652 -2.01178 D61 -0.00061 0.00000 0.00000 0.00008 0.00008 -0.00053 D62 1.81354 0.00154 0.00000 0.03102 0.03113 1.84467 D63 -2.35843 0.00077 0.00000 0.02805 0.02881 -2.32962 D64 -0.25927 0.00074 0.00000 0.01455 0.01428 -0.24499 D65 -1.81262 -0.00154 0.00000 -0.03115 -0.03126 -1.84388 D66 0.26030 -0.00074 0.00000 -0.01469 -0.01442 0.24587 D67 2.35944 -0.00077 0.00000 -0.02819 -0.02895 2.33049 D68 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D69 2.13307 -0.00110 0.00000 -0.01913 -0.01912 2.11395 D70 -2.10323 0.00000 0.00000 -0.00335 -0.00329 -2.10651 D71 -2.13398 0.00110 0.00000 0.01925 0.01924 -2.11473 D72 -0.00051 0.00000 0.00000 0.00007 0.00007 -0.00045 D73 2.04637 0.00109 0.00000 0.01585 0.01590 2.06227 D74 2.10231 0.00000 0.00000 0.00346 0.00340 2.10571 D75 -2.04742 -0.00109 0.00000 -0.01572 -0.01577 -2.06319 D76 -0.00053 0.00000 0.00000 0.00006 0.00006 -0.00047 D77 0.42625 0.00031 0.00000 -0.01722 -0.01706 0.40919 D78 2.42526 0.00414 0.00000 0.02283 0.02324 2.44850 D79 -1.64373 -0.00377 0.00000 -0.04765 -0.04782 -1.69155 D80 -0.42669 -0.00031 0.00000 0.01730 0.01714 -0.40955 D81 -2.42572 -0.00414 0.00000 -0.02278 -0.02319 -2.44891 D82 1.64316 0.00379 0.00000 0.04782 0.04799 1.69115 Item Value Threshold Converged? Maximum Force 0.014026 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176562 0.001800 NO RMS Displacement 0.031867 0.001200 NO Predicted change in Energy=-4.141420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622190 -0.668515 1.485098 2 6 0 0.729634 -1.291167 0.109880 3 6 0 0.729301 1.291077 0.110842 4 6 0 0.621957 0.667369 1.485594 5 1 0 0.554874 -1.291261 2.372914 6 1 0 0.554415 1.289431 2.373873 7 6 0 -0.435194 -0.774951 -0.769187 8 1 0 -0.350000 -1.193589 -1.777896 9 6 0 -0.435199 0.775213 -0.768857 10 1 0 -0.349560 1.194309 -1.777335 11 1 0 0.708244 2.383602 0.146574 12 1 0 0.708898 -2.383724 0.144823 13 6 0 2.041505 0.777412 -0.551198 14 1 0 2.119852 1.170439 -1.573264 15 1 0 2.902984 1.169806 -0.000672 16 6 0 2.041564 -0.776662 -0.552034 17 1 0 2.119485 -1.168556 -1.574572 18 1 0 2.903327 -1.169602 -0.002345 19 8 0 -1.734523 -1.148702 -0.285711 20 8 0 -1.734777 1.148736 -0.285918 21 6 0 -2.343181 0.000030 0.290507 22 1 0 -3.401221 -0.000056 0.017099 23 1 0 -2.200429 0.000110 1.375593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.395841 2.582244 0.000000 4 C 1.335885 2.395840 1.513432 0.000000 5 H 1.086536 2.269772 3.437421 2.151295 0.000000 6 H 2.151295 3.437420 2.269779 1.086537 2.580692 7 C 2.492226 1.547921 2.529618 2.877828 3.334608 8 H 3.444994 2.176885 3.302391 3.880494 4.249418 9 C 2.877974 2.529613 1.547916 2.492339 3.888609 10 H 3.880449 3.302095 2.176814 3.445027 4.921445 11 H 3.333837 3.675015 1.093312 2.178502 4.299387 12 H 2.178485 1.093312 3.675014 3.333826 2.486280 13 C 2.872571 2.537134 1.556928 2.485104 3.878132 14 H 3.870184 3.290164 2.187327 3.442873 4.907284 15 H 3.284655 3.285127 2.179918 2.768485 4.147816 16 C 2.485201 1.556922 2.537121 2.872706 3.321202 17 H 3.442893 2.187258 3.289836 3.870119 4.248024 18 H 2.768964 2.179980 3.285444 3.285281 3.342437 19 O 2.986711 2.499772 3.490015 3.462461 3.511403 20 O 3.463264 3.490431 2.499872 2.987334 4.273813 21 C 3.266103 3.337965 3.337548 3.265826 3.795072 22 H 4.334708 4.328919 4.328628 4.334501 4.782024 23 H 2.902797 3.443065 3.442311 2.902274 3.202183 6 7 8 9 10 6 H 0.000000 7 C 3.888422 0.000000 8 H 4.921437 1.095449 0.000000 9 C 3.334742 1.550164 2.213956 0.000000 10 H 4.249558 2.213974 2.387898 1.095447 0.000000 11 H 2.486309 3.481742 4.197590 2.175406 2.496957 12 H 4.299372 2.175433 2.496904 3.481760 4.197302 13 C 3.321090 2.931107 3.333006 2.486251 2.719266 14 H 4.247899 3.310489 3.425007 2.707686 2.477945 15 H 3.341938 3.939051 4.396142 3.448083 3.706235 16 C 3.878310 2.486259 2.719585 2.930816 3.332201 17 H 4.907277 2.707389 2.477968 3.309657 3.423511 18 H 4.148572 3.448118 3.706385 3.938985 4.395446 19 O 4.272835 1.435861 2.036058 2.371312 3.103669 20 O 3.512077 2.371295 3.103239 1.435845 2.035982 21 C 3.794605 2.316023 3.110593 2.315935 3.110755 22 H 4.781654 3.164811 3.735837 3.164815 3.736192 23 H 3.201261 2.883896 3.846231 2.883658 3.846138 11 12 13 14 15 11 H 0.000000 12 H 4.767326 0.000000 13 C 2.200980 3.500438 0.000000 14 H 2.534215 4.192217 1.097828 0.000000 15 H 2.512343 4.178846 1.095079 1.756799 0.000000 16 C 3.500438 2.200967 1.554075 2.200055 2.198814 17 H 4.191869 2.534306 2.200038 2.338995 2.925571 18 H 4.179214 2.512224 2.198828 2.925305 2.339408 19 O 4.316382 2.771452 4.247209 4.678933 5.192610 20 O 2.771334 4.316869 3.803756 4.063975 4.646573 21 C 3.874703 3.875395 4.531916 4.976159 5.382881 22 H 4.752504 4.753026 5.527267 5.863579 6.411856 23 H 3.956248 3.957479 4.723422 5.360061 5.413604 16 17 18 19 20 16 C 0.000000 17 H 1.097832 0.000000 18 H 1.095078 1.756789 0.000000 19 O 3.803706 4.063858 4.646546 0.000000 20 O 4.247202 4.678227 5.192987 2.297438 0.000000 21 C 4.532010 4.975892 5.383275 1.421997 1.421952 22 H 5.527290 5.863191 6.412140 2.046695 2.046602 23 H 4.723730 5.360122 5.414357 2.072865 2.072871 21 22 23 21 C 0.000000 22 H 1.092795 0.000000 23 H 1.094435 1.813121 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 0.631343 -0.668498 1.479093 2 6 0 0.730849 -1.291156 0.103280 3 6 0 0.730481 1.291088 0.104230 4 6 0 0.631092 0.667387 1.479583 5 1 0 0.569167 -1.291239 2.367286 6 1 0 0.568673 1.289452 2.368234 7 6 0 -0.439046 -0.774962 -0.769045 8 1 0 -0.359675 -1.193605 -1.778226 9 6 0 -0.439074 0.775202 -0.768722 10 1 0 -0.359270 1.194294 -1.777681 11 1 0 0.709614 2.383614 0.140078 12 1 0 0.710332 -2.383712 0.138348 13 6 0 2.038846 0.777441 -0.565377 14 1 0 2.111281 1.170463 -1.587881 15 1 0 2.903486 1.169851 -0.019840 16 6 0 2.038925 -0.776634 -0.566206 17 1 0 2.110943 -1.168531 -1.589174 18 1 0 2.903856 -1.169557 -0.021502 19 8 0 -1.735555 -1.148731 -0.278068 20 8 0 -1.735846 1.148707 -0.278286 21 6 0 -2.340891 -0.000005 0.301652 22 1 0 -3.400493 -0.000110 0.034362 23 1 0 -2.191871 0.000083 1.385895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391130 1.1591107 1.0567696 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 674.1577895595 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 -0.003044 -0.000007 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) = -500.585293832 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000039149 -0.003877810 -0.001276033 2 6 0.000123279 -0.000414928 0.000881920 3 6 0.000127145 0.000416452 0.000882412 4 6 -0.000046309 0.003878629 -0.001273693 5 1 -0.000090261 0.001078435 0.000857010 6 1 -0.000088047 -0.001078737 0.000855832 7 6 -0.005344550 -0.002327229 0.001615627 8 1 0.001185877 0.000410589 -0.000780155 9 6 -0.005343706 0.002329309 0.001602952 10 1 0.001184620 -0.000413354 -0.000780338 11 1 0.000085560 0.000378528 -0.000025392 12 1 0.000083744 -0.000378753 -0.000027161 13 6 0.000740259 0.001045873 -0.000616579 14 1 -0.000557916 -0.000227784 0.000032173 15 1 -0.000689372 -0.000214234 0.000184888 16 6 0.000740142 -0.001044281 -0.000624493 17 1 -0.000554543 0.000227350 0.000033836 18 1 -0.000691199 0.000213861 0.000188831 19 8 0.003071546 0.005473094 0.001067640 20 8 0.003084023 -0.005461748 0.001073603 21 6 0.007235978 -0.000009202 -0.008428243 22 1 -0.002180204 -0.000003516 0.002025467 23 1 -0.002036916 -0.000000541 0.002529895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428243 RMS 0.002241250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005041662 RMS 0.000914669 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 9.3536D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09281 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15459 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23435 0.24216 Eigenvalues --- 0.25527 0.25745 0.27028 0.27415 0.28051 Eigenvalues --- 0.30102 0.31995 0.32903 0.32977 0.33019 Eigenvalues --- 0.33185 0.33195 0.33360 0.33382 0.33844 Eigenvalues --- 0.34373 0.34768 0.35894 0.36217 0.36250 Eigenvalues --- 0.38951 0.39032 0.51772 RFO step: Lambda=-5.05586355D-04 EMin= 3.65843228D-03 Quartic linear search produced a step of 0.17026. Iteration 1 RMS(Cart)= 0.00720184 RMS(Int)= 0.00008164 Iteration 2 RMS(Cart)= 0.00005027 RMS(Int)= 0.00006304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85796 R2 2.52446 0.00256 -0.00176 0.00620 0.00438 2.52884 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.92515 -0.00014 -0.00173 0.00078 -0.00093 2.92422 R5 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R6 2.94216 -0.00008 0.00079 -0.00104 -0.00024 2.94191 R7 2.85997 -0.00047 -0.00030 -0.00168 -0.00200 2.85797 R8 2.92514 -0.00014 -0.00173 0.00079 -0.00092 2.92422 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.94217 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R11 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R13 2.92939 0.00010 -0.00275 0.00522 0.00247 2.93186 R14 2.71338 -0.00504 -0.00265 -0.01308 -0.01574 2.69764 R15 2.07009 0.00065 -0.00342 0.00444 0.00102 2.07111 R16 2.71335 -0.00504 -0.00265 -0.01307 -0.01573 2.69762 R17 2.07459 -0.00015 -0.00157 0.00046 -0.00112 2.07348 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R19 2.93678 0.00115 0.00242 0.00262 0.00504 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R22 2.68719 -0.00399 -0.00579 -0.00938 -0.01512 2.67207 R23 2.68710 -0.00398 -0.00579 -0.00932 -0.01507 2.67203 R24 2.06508 0.00160 -0.00174 0.00661 0.00487 2.06996 R25 2.06818 0.00224 -0.00148 0.00869 0.00720 2.07539 A1 1.99519 -0.00003 -0.00100 0.00279 0.00178 1.99697 A2 2.10724 0.00143 0.00513 0.00589 0.01101 2.11825 A3 2.18076 -0.00140 -0.00413 -0.00867 -0.01280 2.16796 A4 1.90224 -0.00002 0.00016 -0.00146 -0.00129 1.90095 A5 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96457 A6 1.88618 0.00029 0.00235 0.00009 0.00244 1.88862 A7 1.91467 0.00035 -0.00215 0.00407 0.00191 1.91658 A8 1.85715 -0.00084 0.00115 -0.00786 -0.00674 1.85041 A9 1.93885 0.00019 -0.00184 0.00174 -0.00009 1.93876 A10 1.90237 -0.00003 0.00016 -0.00150 -0.00133 1.90105 A11 1.96142 -0.00001 0.00048 0.00271 0.00317 1.96459 A12 1.88606 0.00029 0.00236 0.00012 0.00247 1.88853 A13 1.91464 0.00035 -0.00214 0.00409 0.00193 1.91657 A14 1.85714 -0.00084 0.00115 -0.00786 -0.00674 1.85040 A15 1.93886 0.00019 -0.00184 0.00174 -0.00010 1.93877 A16 1.99519 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18075 -0.00140 -0.00412 -0.00867 -0.01279 2.16796 A18 2.10724 0.00143 0.00513 0.00588 0.01101 2.11825 A19 1.91449 -0.00037 -0.00701 0.00026 -0.00702 1.90747 A20 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91253 A21 1.98551 0.00006 0.00621 -0.00596 0.00024 1.98575 A22 1.96314 -0.00019 -0.00527 -0.00187 -0.00737 1.95577 A23 1.85558 0.00078 0.00719 0.00753 0.01487 1.87045 A24 1.83405 -0.00065 0.00037 -0.00264 -0.00232 1.83173 A25 1.91068 0.00037 -0.00061 0.00246 0.00184 1.91252 A26 1.91440 -0.00037 -0.00700 0.00029 -0.00699 1.90741 A27 1.98566 0.00006 0.00619 -0.00598 0.00021 1.98587 A28 1.96317 -0.00019 -0.00528 -0.00187 -0.00738 1.95579 A29 1.83404 -0.00065 0.00039 -0.00267 -0.00234 1.83170 A30 1.85550 0.00078 0.00718 0.00756 0.01490 1.87040 A31 1.91549 -0.00019 -0.00181 -0.00207 -0.00389 1.91161 A32 1.90820 -0.00025 0.00028 -0.00364 -0.00335 1.90485 A33 1.90729 0.00017 -0.00184 0.00314 0.00129 1.90859 A34 1.85835 0.00031 0.00088 0.00499 0.00586 1.86421 A35 1.93639 -0.00003 0.00035 -0.00149 -0.00116 1.93523 A36 1.93753 -0.00001 0.00221 -0.00104 0.00116 1.93869 A37 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A38 1.91540 -0.00019 -0.00180 -0.00204 -0.00385 1.91155 A39 1.90829 -0.00025 0.00028 -0.00368 -0.00338 1.90491 A40 1.93636 -0.00003 0.00035 -0.00147 -0.00114 1.93522 A41 1.93755 -0.00001 0.00221 -0.00104 0.00116 1.93871 A42 1.85833 0.00031 0.00088 0.00500 0.00586 1.86419 A43 1.88967 0.00053 -0.00179 0.00365 0.00192 1.89159 A44 1.88962 0.00053 -0.00179 0.00368 0.00194 1.89156 A45 1.88093 0.00032 0.00446 -0.00024 0.00414 1.88508 A46 1.88912 0.00062 0.00280 0.00622 0.00883 1.89795 A47 1.92408 0.00046 0.00150 0.00391 0.00532 1.92940 A48 1.88904 0.00063 0.00279 0.00628 0.00888 1.89792 A49 1.92415 0.00046 0.00147 0.00394 0.00533 1.92948 A50 1.95448 -0.00240 -0.01200 -0.01939 -0.03137 1.92311 D1 -0.99747 0.00044 -0.00137 0.00403 0.00266 -0.99482 D2 -3.12368 0.00003 0.00092 -0.00191 -0.00097 -3.12464 D3 1.01394 -0.00041 0.00129 -0.00596 -0.00467 1.00927 D4 2.14615 0.00042 -0.00101 0.00292 0.00191 2.14805 D5 0.01994 0.00000 0.00129 -0.00302 -0.00172 0.01823 D6 -2.12563 -0.00043 0.00166 -0.00707 -0.00542 -2.13105 D7 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D8 -3.13948 -0.00003 0.00040 -0.00117 -0.00078 -3.14026 D9 3.13938 0.00003 -0.00039 0.00122 0.00084 3.14022 D10 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D11 3.10981 -0.00044 -0.01067 -0.00476 -0.01531 3.09450 D12 0.94788 -0.00020 0.00157 -0.00424 -0.00269 0.94519 D13 -1.09781 0.00033 -0.00227 0.00112 -0.00116 -1.09898 D14 -1.01909 -0.00024 -0.01137 0.00031 -0.01096 -1.03005 D15 3.10217 0.00000 0.00086 0.00082 0.00166 3.10383 D16 1.05647 0.00053 -0.00297 0.00619 0.00319 1.05966 D17 1.07974 -0.00031 -0.01409 0.00003 -0.01396 1.06578 D18 -1.08218 -0.00008 -0.00185 0.00054 -0.00134 -1.08352 D19 -3.12788 0.00046 -0.00569 0.00591 0.00018 -3.12769 D20 -0.96043 0.00026 -0.00088 0.00546 0.00458 -0.95585 D21 -3.08740 0.00032 0.00107 0.00658 0.00762 -3.07978 D22 1.16351 0.00020 0.00088 0.00384 0.00469 1.16820 D23 1.08037 -0.00006 0.00102 -0.00025 0.00082 1.08119 D24 -1.04659 0.00000 0.00297 0.00087 0.00385 -1.04274 D25 -3.07887 -0.00012 0.00278 -0.00187 0.00093 -3.07795 D26 -3.11967 -0.00004 -0.00190 0.00086 -0.00101 -3.12068 D27 1.03655 0.00001 0.00005 0.00197 0.00203 1.03857 D28 -0.99573 -0.00010 -0.00014 -0.00077 -0.00090 -0.99664 D29 0.99747 -0.00044 0.00138 -0.00405 -0.00267 0.99480 D30 -2.14622 -0.00042 0.00100 -0.00292 -0.00191 -2.14813 D31 3.12374 -0.00003 -0.00091 0.00188 0.00095 3.12469 D32 -0.01995 0.00000 -0.00129 0.00301 0.00170 -0.01825 D33 -1.01393 0.00041 -0.00128 0.00595 0.00466 -1.00927 D34 2.12556 0.00043 -0.00166 0.00708 0.00541 2.13097 D35 -0.94736 0.00020 -0.00157 0.00409 0.00252 -0.94484 D36 -3.10927 0.00044 0.01067 0.00459 0.01514 -3.09413 D37 1.09842 -0.00033 0.00227 -0.00134 0.00095 1.09938 D38 -3.10173 0.00000 -0.00087 -0.00096 -0.00180 -3.10354 D39 1.01954 0.00024 0.01137 -0.00045 0.01081 1.03036 D40 -1.05595 -0.00053 0.00298 -0.00638 -0.00337 -1.05932 D41 1.08263 0.00008 0.00185 -0.00068 0.00120 1.08383 D42 -1.07928 0.00031 0.01409 -0.00017 0.01382 -1.06547 D43 3.12841 -0.00046 0.00569 -0.00610 -0.00037 3.12804 D44 3.08795 -0.00032 -0.00109 -0.00676 -0.00781 3.08014 D45 -1.16293 -0.00020 -0.00089 -0.00401 -0.00489 -1.16782 D46 0.96091 -0.00026 0.00086 -0.00561 -0.00474 0.95617 D47 1.04706 0.00000 -0.00298 -0.00102 -0.00402 1.04304 D48 3.07936 0.00012 -0.00279 0.00172 -0.00109 3.07827 D49 -1.07998 0.00006 -0.00104 0.00013 -0.00095 -1.08093 D50 -1.03604 -0.00001 -0.00007 -0.00214 -0.00221 -1.03825 D51 0.99626 0.00010 0.00013 0.00060 0.00071 0.99698 D52 3.12011 0.00004 0.00188 -0.00100 0.00086 3.12096 D53 -0.00036 0.00000 0.00000 0.00011 0.00011 -0.00025 D54 2.13263 -0.00034 -0.01348 0.00096 -0.01245 2.12019 D55 -2.13930 0.00012 -0.00725 0.00747 0.00025 -2.13905 D56 -2.13344 0.00034 0.01349 -0.00072 0.01270 -2.12074 D57 -0.00045 0.00000 0.00001 0.00013 0.00014 -0.00031 D58 2.01080 0.00045 0.00624 0.00664 0.01283 2.02364 D59 2.13841 -0.00012 0.00726 -0.00722 0.00003 2.13844 D60 -2.01178 -0.00045 -0.00622 -0.00637 -0.01253 -2.02432 D61 -0.00053 0.00000 0.00001 0.00015 0.00016 -0.00037 D62 1.84467 0.00018 0.00530 -0.00006 0.00524 1.84992 D63 -2.32962 0.00029 0.00491 0.00184 0.00690 -2.32272 D64 -0.24499 0.00013 0.00243 0.00199 0.00437 -0.24062 D65 -1.84388 -0.00018 -0.00532 -0.00014 -0.00547 -1.84935 D66 0.24587 -0.00013 -0.00246 -0.00224 -0.00464 0.24123 D67 2.33049 -0.00029 -0.00493 -0.00209 -0.00717 2.32332 D68 -0.00033 0.00000 0.00001 0.00010 0.00011 -0.00022 D69 2.11395 -0.00015 -0.00326 -0.00133 -0.00458 2.10937 D70 -2.10651 0.00021 -0.00056 0.00329 0.00275 -2.10377 D71 -2.11473 0.00015 0.00328 0.00157 0.00485 -2.10989 D72 -0.00045 0.00000 0.00001 0.00014 0.00015 -0.00029 D73 2.06227 0.00036 0.00271 0.00476 0.00748 2.06975 D74 2.10571 -0.00021 0.00058 -0.00304 -0.00247 2.10323 D75 -2.06319 -0.00036 -0.00269 -0.00447 -0.00717 -2.07036 D76 -0.00047 0.00000 0.00001 0.00015 0.00016 -0.00031 D77 0.40919 -0.00005 -0.00291 -0.00338 -0.00627 0.40292 D78 2.44850 0.00119 0.00396 0.00715 0.01123 2.45973 D79 -1.69155 -0.00108 -0.00814 -0.01034 -0.01854 -1.71008 D80 -0.40955 0.00005 0.00292 0.00347 0.00638 -0.40317 D81 -2.44891 -0.00118 -0.00395 -0.00702 -0.01109 -2.46000 D82 1.69115 0.00108 0.00817 0.01041 0.01864 1.70978 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029469 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-3.561736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622189 -0.669639 1.486395 2 6 0 0.729323 -1.294325 0.113241 3 6 0 0.729069 1.294281 0.114193 4 6 0 0.622022 0.668563 1.486886 5 1 0 0.553554 -1.281321 2.382605 6 1 0 0.553251 1.279572 2.383546 7 6 0 -0.433567 -0.775548 -0.766017 8 1 0 -0.334406 -1.186871 -1.777045 9 6 0 -0.433590 0.775923 -0.765619 10 1 0 -0.334131 1.187786 -1.776393 11 1 0 0.709171 2.386694 0.148497 12 1 0 0.709652 -2.386766 0.146753 13 6 0 2.036899 0.778724 -0.554688 14 1 0 2.104753 1.170290 -1.577429 15 1 0 2.898356 1.171772 -0.007753 16 6 0 2.036957 -0.778019 -0.555432 17 1 0 2.104540 -1.168591 -1.578573 18 1 0 2.898610 -1.171541 -0.009145 19 8 0 -1.726560 -1.143963 -0.286142 20 8 0 -1.726772 1.144017 -0.286035 21 6 0 -2.334319 -0.000045 0.280838 22 1 0 -3.397880 -0.000114 0.018764 23 1 0 -2.212974 -0.000127 1.372362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398196 2.588607 0.000000 4 C 1.338203 2.398196 1.512371 0.000000 5 H 1.087225 2.276198 3.436601 2.146870 0.000000 6 H 2.146872 3.436602 2.276201 1.087226 2.560894 7 C 2.489819 1.547429 2.531934 2.876682 3.338269 8 H 3.439861 2.171692 3.296040 3.874356 4.254420 9 C 2.876784 2.531934 1.547431 2.489904 3.888190 10 H 3.874321 3.295834 2.171647 3.439885 4.917493 11 H 3.337471 3.681243 1.093132 2.179645 4.297650 12 H 2.179636 1.093132 3.681243 3.337465 2.499082 13 C 2.874923 2.540358 1.556798 2.486370 3.882240 14 H 3.869155 3.290061 2.183911 3.440966 4.909021 15 H 3.286976 3.286485 2.176163 2.769271 4.150853 16 C 2.486438 1.556793 2.540354 2.875013 3.329544 17 H 3.440981 2.183865 3.289851 3.869113 4.255491 18 H 2.769591 2.176203 3.286700 3.287391 3.351389 19 O 2.980518 2.492684 3.483592 3.456112 3.512833 20 O 3.456657 3.483868 2.492773 2.980963 4.266590 21 C 3.262310 3.330038 3.329775 3.262138 3.794589 22 H 4.331646 4.326397 4.326232 4.331527 4.779442 23 H 2.915372 3.452164 3.451680 2.915041 3.211810 6 7 8 9 10 6 H 0.000000 7 C 3.888069 0.000000 8 H 4.917499 1.095992 0.000000 9 C 3.338377 1.551471 2.210290 0.000000 10 H 4.254523 2.210300 2.374657 1.095987 0.000000 11 H 2.499095 3.484532 4.191316 2.176257 2.496209 12 H 4.297644 2.176263 2.496158 3.484541 4.191109 13 C 3.329456 2.926367 3.313730 2.479479 2.698459 14 H 4.255400 3.299658 3.397874 2.694021 2.447049 15 H 3.351037 3.933031 4.375425 3.439902 3.684742 16 C 3.882352 2.479483 2.698677 2.926178 3.313184 17 H 4.909011 2.693829 2.447076 3.299111 3.396875 18 H 4.151341 3.439922 3.684847 3.932992 4.374951 19 O 4.265946 1.427530 2.040276 2.363817 3.097863 20 O 3.513338 2.363788 3.097553 1.427520 2.040228 21 C 3.794320 2.304381 3.105334 2.304337 3.105462 22 H 4.779250 3.162963 3.744089 3.162990 3.744363 23 H 3.211250 2.887946 3.854367 2.887806 3.854328 11 12 13 14 15 11 H 0.000000 12 H 4.773460 0.000000 13 C 2.200659 3.503417 0.000000 14 H 2.531030 4.191868 1.097237 0.000000 15 H 2.508582 4.180609 1.093496 1.758890 0.000000 16 C 3.503418 2.200652 1.556743 2.201132 2.200828 17 H 4.191644 2.531089 2.201126 2.338881 2.928296 18 H 4.180853 2.508508 2.200839 2.928121 2.343313 19 O 4.311291 2.768951 4.234674 4.658556 5.179766 20 O 2.768914 4.311600 3.790888 4.043387 4.633576 21 C 3.869996 3.870423 4.517979 4.952596 5.370041 22 H 4.752005 4.752295 5.520169 5.847791 6.404422 23 H 3.966572 3.967355 4.730914 5.358536 5.422523 16 17 18 19 20 16 C 0.000000 17 H 1.097238 0.000000 18 H 1.093496 1.758880 0.000000 19 O 3.790843 4.043305 4.633539 0.000000 20 O 4.234673 4.658086 5.180022 2.287979 0.000000 21 C 4.518036 4.952412 5.370292 1.413996 1.413979 22 H 5.520172 5.847517 6.404593 2.048089 2.048058 23 H 4.731111 5.358568 5.423011 2.072581 2.072616 21 22 23 21 C 0.000000 22 H 1.095374 0.000000 23 H 1.098248 1.798953 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 0.629931 -0.669489 1.480522 2 6 0 0.729027 -1.294327 0.106834 3 6 0 0.728797 1.294280 0.107502 4 6 0 0.629777 0.668713 1.480866 5 1 0 0.566536 -1.281072 2.377186 6 1 0 0.566256 1.279822 2.377846 7 6 0 -0.438982 -0.775638 -0.765664 8 1 0 -0.345740 -1.187073 -1.777210 9 6 0 -0.438993 0.775833 -0.765437 10 1 0 -0.345445 1.187584 -1.776821 11 1 0 0.709106 2.386696 0.141801 12 1 0 0.709545 -2.386764 0.140580 13 6 0 2.032688 0.778639 -0.568961 14 1 0 2.094561 1.170092 -1.592125 15 1 0 2.897333 1.171740 -0.027117 16 6 0 2.032731 -0.778104 -0.569534 17 1 0 2.094325 -1.168789 -1.593010 18 1 0 2.897562 -1.171572 -0.028253 19 8 0 -1.729149 -1.143990 -0.278193 20 8 0 -1.729345 1.143990 -0.278337 21 6 0 -2.333574 -0.000006 0.292206 22 1 0 -3.398649 -0.000096 0.036358 23 1 0 -2.205845 0.000031 1.383001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388015 1.1641759 1.0614315 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 675.1286091958 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000112 0.000012 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) = -500.585670343 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000155315 -0.001024574 -0.000227111 2 6 0.000286098 0.000619340 0.000756656 3 6 0.000288419 -0.000618867 0.000756312 4 6 0.000151129 0.001024924 -0.000226915 5 1 -0.000026568 0.000409305 -0.000180172 6 1 -0.000026657 -0.000409300 -0.000180748 7 6 -0.001295785 -0.001194285 0.000415282 8 1 -0.000098512 -0.000152474 -0.000569300 9 6 -0.001297012 0.001189913 0.000412626 10 1 -0.000099975 0.000151689 -0.000570745 11 1 -0.000008147 0.000482248 0.000035690 12 1 -0.000008747 -0.000482299 0.000034898 13 6 -0.000021917 -0.000310993 -0.000028338 14 1 0.000015942 -0.000056851 -0.000163783 15 1 0.000457876 -0.000082616 0.000172950 16 6 -0.000021550 0.000311201 -0.000029423 17 1 0.000017687 0.000057224 -0.000163773 18 1 0.000456342 0.000083000 0.000175006 19 8 0.001063436 0.000986863 -0.000146648 20 8 0.001065891 -0.000980991 -0.000138125 21 6 -0.000238126 -0.000005672 -0.000775161 22 1 -0.000702745 0.000000644 -0.000118382 23 1 -0.000112390 0.000002572 0.000759204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297012 RMS 0.000527577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834736 RMS 0.000254220 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= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5781D-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 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08388 0.08821 0.09078 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23417 0.24224 Eigenvalues --- 0.25538 0.25597 0.27289 0.27646 0.28066 Eigenvalues --- 0.30088 0.32567 0.32903 0.33019 0.33091 Eigenvalues --- 0.33183 0.33195 0.33358 0.33382 0.33844 Eigenvalues --- 0.34072 0.35486 0.35888 0.36217 0.36472 Eigenvalues --- 0.37851 0.39044 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20604170D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07432 -0.07432 Iteration 1 RMS(Cart)= 0.00576523 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 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 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92422 0.00083 -0.00007 0.00326 0.00320 2.92741 R5 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R6 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92422 0.00083 -0.00007 0.00326 0.00319 2.92741 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R13 2.93186 0.00063 0.00018 0.00271 0.00289 2.93475 R14 2.69764 -0.00073 -0.00117 -0.00204 -0.00321 2.69443 R15 2.07111 0.00057 0.00008 0.00160 0.00167 2.07279 R16 2.69762 -0.00073 -0.00117 -0.00204 -0.00321 2.69441 R17 2.07348 0.00013 -0.00008 0.00033 0.00024 2.07372 R18 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R19 2.94182 -0.00027 0.00037 -0.00132 -0.00094 2.94088 R20 2.07348 0.00013 -0.00008 0.00033 0.00024 2.07372 R21 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R22 2.67207 -0.00006 -0.00112 -0.00043 -0.00156 2.67051 R23 2.67203 -0.00006 -0.00112 -0.00043 -0.00155 2.67049 R24 2.06996 0.00071 0.00036 0.00206 0.00243 2.07238 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 2.11825 0.00021 0.00082 0.00180 0.00262 2.12087 A3 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A4 1.90095 0.00010 -0.00010 0.00043 0.00034 1.90129 A5 1.96457 0.00001 0.00024 -0.00036 -0.00012 1.96445 A6 1.88862 -0.00017 0.00018 -0.00059 -0.00041 1.88821 A7 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A8 1.85041 0.00011 -0.00050 0.00116 0.00065 1.85106 A9 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A10 1.90105 0.00010 -0.00010 0.00040 0.00030 1.90135 A11 1.96459 0.00001 0.00024 -0.00036 -0.00013 1.96446 A12 1.88853 -0.00017 0.00018 -0.00055 -0.00037 1.88816 A13 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A14 1.85040 0.00011 -0.00050 0.00115 0.00065 1.85105 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 -0.00190 -0.00285 2.16511 A18 2.11825 0.00021 0.00082 0.00180 0.00262 2.12087 A19 1.90747 0.00001 -0.00052 0.00030 -0.00023 1.90723 A20 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A21 1.98575 0.00044 0.00002 0.00320 0.00322 1.98897 A22 1.95577 0.00007 -0.00055 -0.00082 -0.00137 1.95440 A23 1.87045 -0.00010 0.00110 -0.00094 0.00017 1.87062 A24 1.83173 -0.00025 -0.00017 -0.00079 -0.00098 1.83075 A25 1.91252 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A26 1.90741 0.00001 -0.00052 0.00031 -0.00022 1.90719 A27 1.98587 0.00043 0.00002 0.00317 0.00319 1.98905 A28 1.95579 0.00007 -0.00055 -0.00083 -0.00137 1.95442 A29 1.83170 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A30 1.87040 -0.00010 0.00111 -0.00094 0.00017 1.87058 A31 1.91161 0.00001 -0.00029 0.00044 0.00015 1.91176 A32 1.90485 0.00016 -0.00025 0.00209 0.00184 1.90669 A33 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A34 1.86421 0.00004 0.00044 0.00048 0.00092 1.86513 A35 1.93523 -0.00003 -0.00009 -0.00095 -0.00103 1.93420 A36 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A37 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A38 1.91155 0.00001 -0.00029 0.00046 0.00017 1.91172 A39 1.90491 0.00016 -0.00025 0.00207 0.00182 1.90673 A40 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A41 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A42 1.86419 0.00004 0.00044 0.00049 0.00092 1.86512 A43 1.89159 0.00062 0.00014 0.00439 0.00450 1.89608 A44 1.89156 0.00062 0.00014 0.00439 0.00450 1.89606 A45 1.88508 -0.00062 0.00031 -0.00111 -0.00083 1.88424 A46 1.89795 0.00027 0.00066 0.00133 0.00198 1.89993 A47 1.92940 0.00011 0.00040 0.00010 0.00050 1.92990 A48 1.89792 0.00026 0.00066 0.00131 0.00197 1.89990 A49 1.92948 0.00011 0.00040 0.00006 0.00046 1.92994 A50 1.92311 -0.00013 -0.00233 -0.00163 -0.00396 1.91915 D1 -0.99482 -0.00008 0.00020 -0.00087 -0.00067 -0.99548 D2 -3.12464 -0.00003 -0.00007 -0.00050 -0.00057 -3.12521 D3 1.00927 0.00001 -0.00035 0.00041 0.00006 1.00933 D4 2.14805 -0.00007 0.00014 -0.00218 -0.00204 2.14602 D5 0.01823 -0.00002 -0.00013 -0.00181 -0.00194 0.01629 D6 -2.13105 0.00002 -0.00040 -0.00090 -0.00131 -2.13235 D7 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00003 D8 -3.14026 0.00001 -0.00006 -0.00136 -0.00142 3.14151 D9 3.14022 -0.00001 0.00006 0.00137 0.00143 -3.14153 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 3.09450 -0.00006 -0.00114 -0.00127 -0.00240 3.09210 D12 0.94519 -0.00005 -0.00020 0.00019 -0.00001 0.94518 D13 -1.09898 0.00010 -0.00009 -0.00016 -0.00024 -1.09922 D14 -1.03005 -0.00005 -0.00081 -0.00165 -0.00246 -1.03251 D15 3.10383 -0.00004 0.00012 -0.00020 -0.00008 3.10375 D16 1.05966 0.00012 0.00024 -0.00055 -0.00030 1.05936 D17 1.06578 0.00003 -0.00104 -0.00140 -0.00243 1.06335 D18 -1.08352 0.00004 -0.00010 0.00006 -0.00005 -1.08357 D19 -3.12769 0.00020 0.00001 -0.00029 -0.00027 -3.12797 D20 -0.95585 0.00001 0.00034 -0.00035 -0.00001 -0.95586 D21 -3.07978 0.00001 0.00057 0.00055 0.00111 -3.07866 D22 1.16820 -0.00012 0.00035 -0.00148 -0.00113 1.16707 D23 1.08119 0.00010 0.00006 0.00046 0.00052 1.08171 D24 -1.04274 0.00010 0.00029 0.00135 0.00164 -1.04110 D25 -3.07795 -0.00004 0.00007 -0.00068 -0.00061 -3.07855 D26 -3.12068 0.00008 -0.00008 0.00064 0.00056 -3.12012 D27 1.03857 0.00008 0.00015 0.00153 0.00168 1.04026 D28 -0.99664 -0.00006 -0.00007 -0.00050 -0.00056 -0.99720 D29 0.99480 0.00008 -0.00020 0.00088 0.00068 0.99548 D30 -2.14813 0.00007 -0.00014 0.00221 0.00207 -2.14607 D31 3.12469 0.00003 0.00007 0.00049 0.00056 3.12524 D32 -0.01825 0.00002 0.00013 0.00182 0.00195 -0.01630 D33 -1.00927 -0.00001 0.00035 -0.00040 -0.00005 -1.00933 D34 2.13097 -0.00002 0.00040 0.00093 0.00134 2.13231 D35 -0.94484 0.00005 0.00019 -0.00031 -0.00012 -0.94496 D36 -3.09413 0.00006 0.00113 0.00114 0.00226 -3.09187 D37 1.09938 -0.00010 0.00007 0.00004 0.00010 1.09948 D38 -3.10354 0.00004 -0.00013 0.00010 -0.00003 -3.10357 D39 1.03036 0.00005 0.00080 0.00155 0.00235 1.03271 D40 -1.05932 -0.00012 -0.00025 0.00045 0.00019 -1.05914 D41 1.08383 -0.00004 0.00009 -0.00016 -0.00006 1.08376 D42 -1.06547 -0.00003 0.00103 0.00129 0.00232 -1.06315 D43 3.12804 -0.00019 -0.00003 0.00019 0.00016 3.12820 D44 3.08014 -0.00001 -0.00058 -0.00070 -0.00128 3.07886 D45 -1.16782 0.00012 -0.00036 0.00132 0.00096 -1.16686 D46 0.95617 -0.00001 -0.00035 0.00021 -0.00014 0.95603 D47 1.04304 -0.00010 -0.00030 -0.00148 -0.00178 1.04126 D48 3.07827 0.00004 -0.00008 0.00054 0.00046 3.07873 D49 -1.08093 -0.00010 -0.00007 -0.00057 -0.00064 -1.08157 D50 -1.03825 -0.00008 -0.00016 -0.00166 -0.00183 -1.04008 D51 0.99698 0.00006 0.00005 0.00036 0.00041 0.99739 D52 3.12096 -0.00008 0.00006 -0.00075 -0.00069 3.12027 D53 -0.00025 0.00000 0.00001 0.00009 0.00009 -0.00015 D54 2.12019 -0.00005 -0.00093 -0.00074 -0.00166 2.11852 D55 -2.13905 -0.00028 0.00002 -0.00271 -0.00269 -2.14174 D56 -2.12074 0.00005 0.00094 0.00092 0.00187 -2.11887 D57 -0.00031 0.00000 0.00001 0.00010 0.00011 -0.00020 D58 2.02364 -0.00023 0.00095 -0.00187 -0.00092 2.02272 D59 2.13844 0.00028 0.00000 0.00291 0.00291 2.14135 D60 -2.02432 0.00023 -0.00093 0.00208 0.00115 -2.02316 D61 -0.00037 0.00000 0.00001 0.00011 0.00013 -0.00024 D62 1.84992 -0.00005 0.00039 0.00740 0.00779 1.85771 D63 -2.32272 0.00017 0.00051 0.00911 0.00963 -2.31309 D64 -0.24062 0.00007 0.00032 0.00731 0.00765 -0.23297 D65 -1.84935 0.00004 -0.00041 -0.00758 -0.00799 -1.85734 D66 0.24123 -0.00007 -0.00035 -0.00750 -0.00786 0.23337 D67 2.32332 -0.00017 -0.00053 -0.00929 -0.00983 2.31349 D68 -0.00022 0.00000 0.00001 0.00009 0.00010 -0.00012 D69 2.10937 0.00002 -0.00034 0.00004 -0.00030 2.10907 D70 -2.10377 -0.00009 0.00020 -0.00122 -0.00101 -2.10478 D71 -2.10989 -0.00002 0.00036 0.00017 0.00053 -2.10936 D72 -0.00029 0.00000 0.00001 0.00011 0.00013 -0.00017 D73 2.06975 -0.00011 0.00056 -0.00114 -0.00059 2.06917 D74 2.10323 0.00009 -0.00018 0.00143 0.00125 2.10448 D75 -2.07036 0.00011 -0.00053 0.00138 0.00085 -2.06951 D76 -0.00031 0.00000 0.00001 0.00012 0.00013 -0.00018 D77 0.40292 -0.00028 -0.00047 -0.01305 -0.01351 0.38941 D78 2.45973 -0.00016 0.00083 -0.01137 -0.01054 2.44919 D79 -1.71008 -0.00009 -0.00138 -0.01248 -0.01385 -1.72394 D80 -0.40317 0.00028 0.00047 0.01313 0.01360 -0.38958 D81 -2.46000 0.00016 -0.00082 0.01144 0.01062 -2.44938 D82 1.70978 0.00009 0.00139 0.01258 0.01396 1.72375 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045506 0.001800 NO RMS Displacement 0.005765 0.001200 NO Predicted change in Energy=-3.085641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628371 -0.669838 1.487757 2 6 0 0.731762 -1.294443 0.115352 3 6 0 0.731557 1.294418 0.116296 4 6 0 0.628241 0.668793 1.488244 5 1 0 0.560727 -1.278706 2.385424 6 1 0 0.560494 1.276995 2.386355 7 6 0 -0.435093 -0.776282 -0.761992 8 1 0 -0.336701 -1.186506 -1.774501 9 6 0 -0.435137 0.776718 -0.761534 10 1 0 -0.336567 1.187560 -1.773771 11 1 0 0.712299 2.387476 0.151106 12 1 0 0.712681 -2.387529 0.149370 13 6 0 2.038473 0.778458 -0.556071 14 1 0 2.103450 1.168959 -1.579545 15 1 0 2.902873 1.169817 -0.011596 16 6 0 2.038543 -0.777788 -0.556733 17 1 0 2.103384 -1.167408 -1.580553 18 1 0 2.903073 -1.169540 -0.012746 19 8 0 -1.726947 -1.142945 -0.282766 20 8 0 -1.727126 1.143015 -0.282408 21 6 0 -2.342597 -0.000092 0.275733 22 1 0 -3.404556 -0.000108 0.002049 23 1 0 -2.237054 -0.000274 1.370340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588861 0.000000 4 C 1.338632 2.397883 1.511397 0.000000 5 H 1.086784 2.276560 3.434980 2.145283 0.000000 6 H 2.145285 3.434979 2.276562 1.086785 2.555701 7 C 2.490714 1.549120 2.533823 2.877931 3.339208 8 H 3.441023 2.173662 3.297161 3.875404 4.256625 9 C 2.878000 2.533829 1.549120 2.490767 3.888426 10 H 3.875384 3.297036 2.173628 3.441034 4.917977 11 H 3.337792 3.682144 1.093782 2.179191 4.296049 12 H 2.179185 1.093782 3.682144 3.337786 2.500503 13 C 2.874576 2.540713 1.557665 2.485962 3.881759 14 H 3.868511 3.289765 2.184882 3.440602 4.908364 15 H 3.287210 3.286702 2.178645 2.770288 4.150495 16 C 2.485996 1.557661 2.540712 2.874627 3.330337 17 H 3.440606 2.184852 3.289650 3.868488 4.256894 18 H 2.770466 2.178670 3.286826 3.287446 3.354061 19 O 2.984310 2.495335 3.484857 3.459159 3.517260 20 O 3.459521 3.485045 2.495397 2.984602 4.268059 21 C 3.277837 3.339573 3.339401 3.277724 3.809847 22 H 4.349755 4.335581 4.335468 4.349674 4.799871 23 H 2.944955 3.473289 3.472967 2.944736 3.239191 6 7 8 9 10 6 H 0.000000 7 C 3.888345 0.000000 8 H 4.917979 1.096877 0.000000 9 C 3.339275 1.553000 2.211344 0.000000 10 H 4.256684 2.211352 2.374066 1.096873 0.000000 11 H 2.500510 3.487065 4.193055 2.178087 2.499014 12 H 4.296044 2.178091 2.498988 3.487075 4.192929 13 C 3.330290 2.928847 3.314680 2.482129 2.700180 14 H 4.256847 3.300993 3.397139 2.695815 2.447806 15 H 3.353862 3.936039 4.376634 3.443725 3.687756 16 C 3.881820 2.482137 2.700332 2.928741 3.314351 17 H 4.908358 2.695716 2.447855 3.300683 3.396553 18 H 4.150771 3.443744 3.687845 3.936019 4.376345 19 O 4.267634 1.425829 2.039597 2.362858 3.096369 20 O 3.517592 2.362848 3.096173 1.425823 2.039559 21 C 3.809674 2.306061 3.103974 2.306027 3.104052 22 H 4.799743 3.162897 3.738369 3.162905 3.738535 23 H 3.238824 2.897601 3.861154 2.897500 3.861118 11 12 13 14 15 11 H 0.000000 12 H 4.775005 0.000000 13 C 2.201767 3.504118 0.000000 14 H 2.532833 4.191896 1.097366 0.000000 15 H 2.511530 4.180617 1.093985 1.759984 0.000000 16 C 3.504120 2.201762 1.556247 2.200042 2.199410 17 H 4.191773 2.532861 2.200039 2.336367 2.926333 18 H 4.180754 2.511493 2.199416 2.926232 2.339357 19 O 4.313008 2.772637 4.236139 4.658162 5.182435 20 O 2.772618 4.313216 3.793089 4.044323 4.637989 21 C 3.879227 3.879503 4.526788 4.957426 5.382026 22 H 4.761436 4.761630 5.526683 5.848614 6.415027 23 H 3.985795 3.986312 4.753695 5.376700 5.449560 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093985 1.759978 0.000000 19 O 3.793061 4.044291 4.637963 0.000000 20 O 4.236154 4.657901 5.182602 2.285960 0.000000 21 C 4.526831 4.957335 5.382182 1.413173 1.413160 22 H 5.526694 5.848472 6.415136 2.049772 2.049736 23 H 4.753826 5.376744 5.449864 2.073322 2.073334 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099683 1.798689 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 0.636820 -0.669579 1.480347 2 6 0 0.731055 -1.294445 0.107401 3 6 0 0.730895 1.294416 0.107855 4 6 0 0.636714 0.669053 1.480580 5 1 0 0.575150 -1.278275 2.378559 6 1 0 0.574961 1.277427 2.379007 7 6 0 -0.441611 -0.776432 -0.762247 8 1 0 -0.349974 -1.186849 -1.775311 9 6 0 -0.441629 0.776568 -0.762083 10 1 0 -0.349800 1.187216 -1.775032 11 1 0 0.711886 2.387481 0.142586 12 1 0 0.712185 -2.387524 0.141754 13 6 0 2.033294 0.778307 -0.573107 14 1 0 2.091457 1.168613 -1.597065 15 1 0 2.901309 1.169755 -0.034477 16 6 0 2.033337 -0.777939 -0.573474 17 1 0 2.091349 -1.167755 -1.597629 18 1 0 2.901466 -1.169602 -0.035185 19 8 0 -1.730250 -1.142983 -0.274354 20 8 0 -1.730392 1.142977 -0.274429 21 6 0 -2.342148 -0.000014 0.288017 22 1 0 -3.405907 -0.000065 0.021415 23 1 0 -2.229313 0.000010 1.381897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401040 1.1612089 1.0588908 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 674.8122164857 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000673 0.000005 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) = -500.585700952 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000129300 -0.000141360 -0.000073351 2 6 0.000092956 -0.000002684 0.000340673 3 6 0.000094345 0.000003258 0.000340714 4 6 -0.000130599 0.000142015 -0.000073604 5 1 0.000002892 0.000024523 -0.000076222 6 1 0.000002619 -0.000024595 -0.000076399 7 6 -0.000248872 -0.000266648 -0.000241501 8 1 -0.000013831 -0.000034455 -0.000066901 9 6 -0.000247804 0.000266232 -0.000244791 10 1 -0.000014302 0.000033309 -0.000068450 11 1 0.000005119 0.000090526 -0.000028996 12 1 0.000004666 -0.000090567 -0.000029397 13 6 -0.000250281 -0.000135348 -0.000056259 14 1 0.000037415 0.000047096 -0.000023962 15 1 0.000019161 0.000070418 0.000043514 16 6 -0.000250263 0.000135563 -0.000058536 17 1 0.000038666 -0.000046620 -0.000024017 18 1 0.000018118 -0.000070399 0.000044902 19 8 0.000522287 -0.000190719 0.000157970 20 8 0.000526732 0.000193816 0.000162436 21 6 -0.000249819 -0.000002588 0.000264010 22 1 0.000059663 -0.000001100 -0.000268895 23 1 0.000110432 0.000000328 0.000057062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526732 RMS 0.000163801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384328 RMS 0.000087907 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= -3.06D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2566D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01046 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08223 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12400 0.15078 0.16000 Eigenvalues --- 0.16865 0.18519 0.21742 0.23578 0.24232 Eigenvalues --- 0.25352 0.25538 0.27284 0.28068 0.28763 Eigenvalues --- 0.29823 0.32490 0.32903 0.33019 0.33087 Eigenvalues --- 0.33193 0.33195 0.33349 0.33382 0.33760 Eigenvalues --- 0.33928 0.34899 0.35907 0.36217 0.36247 Eigenvalues --- 0.37208 0.39071 0.51355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98506359D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98612 0.03337 -0.01949 Iteration 1 RMS(Cart)= 0.00126315 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R4 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R13 2.93475 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69443 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R16 2.69441 -0.00038 -0.00026 -0.00112 -0.00138 2.69303 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 2.06757 R22 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67064 R24 2.07238 0.00001 0.00006 0.00024 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 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 1.88821 0.00005 0.00005 0.00069 0.00075 1.88895 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A10 1.90135 -0.00006 -0.00003 -0.00084 -0.00087 1.90048 A11 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88816 0.00005 0.00005 0.00071 0.00077 1.88893 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90723 0.00009 -0.00013 0.00092 0.00078 1.90802 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 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A23 1.87062 0.00008 0.00029 0.00065 0.00094 1.87155 A24 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90719 0.00009 -0.00013 0.00093 0.00080 1.90799 A27 1.98905 -0.00024 -0.00004 -0.00206 -0.00210 1.98695 A28 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87058 0.00008 0.00029 0.00066 0.00095 1.87153 A31 1.91176 0.00000 -0.00008 0.00022 0.00015 1.91190 A32 1.90669 -0.00006 -0.00009 -0.00029 -0.00038 1.90631 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A35 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91172 0.00000 -0.00008 0.00024 0.00016 1.91189 A39 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90633 A40 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89606 -0.00012 -0.00002 0.00094 0.00091 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00061 1.88486 A46 1.89993 -0.00009 0.00014 -0.00087 -0.00072 1.89921 A47 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A48 1.89990 -0.00009 0.00015 -0.00085 -0.00071 1.89919 A49 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91915 0.00019 -0.00056 0.00142 0.00086 1.92001 D1 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D2 -3.12521 -0.00001 -0.00001 -0.00027 -0.00028 -3.12549 D3 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D4 2.14602 0.00000 0.00007 -0.00077 -0.00071 2.14531 D5 0.01629 0.00002 -0.00001 -0.00025 -0.00025 0.01603 D6 -2.13235 -0.00006 -0.00009 -0.00090 -0.00099 -2.13334 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 3.14151 0.00004 0.00000 0.00002 0.00002 3.14154 D9 -3.14153 -0.00004 0.00000 -0.00001 -0.00002 -3.14155 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 3.09210 0.00004 -0.00026 0.00165 0.00139 3.09349 D12 0.94518 0.00001 -0.00005 0.00044 0.00039 0.94557 D13 -1.09922 0.00005 -0.00002 0.00179 0.00177 -1.09744 D14 -1.03251 0.00003 -0.00018 0.00139 0.00121 -1.03131 D15 3.10375 0.00000 0.00003 0.00018 0.00021 3.10396 D16 1.05936 0.00004 0.00007 0.00153 0.00159 1.06095 D17 1.06335 0.00004 -0.00024 0.00128 0.00104 1.06439 D18 -1.08357 0.00001 -0.00003 0.00007 0.00004 -1.08353 D19 -3.12797 0.00005 0.00001 0.00142 0.00143 -3.12654 D20 -0.95586 0.00009 0.00009 0.00081 0.00090 -0.95496 D21 -3.07866 0.00003 0.00013 0.00026 0.00039 -3.07827 D22 1.16707 0.00008 0.00011 0.00062 0.00072 1.16779 D23 1.08171 0.00002 0.00001 0.00017 0.00018 1.08188 D24 -1.04110 -0.00004 0.00005 -0.00038 -0.00033 -1.04143 D25 -3.07855 0.00000 0.00003 -0.00003 0.00000 -3.07856 D26 -3.12012 0.00002 -0.00003 0.00000 -0.00003 -3.12015 D27 1.04026 -0.00004 0.00002 -0.00055 -0.00054 1.03972 D28 -0.99720 0.00000 -0.00001 -0.00020 -0.00021 -0.99740 D29 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D30 -2.14607 0.00000 -0.00007 0.00079 0.00073 -2.14534 D31 3.12524 0.00002 0.00001 0.00026 0.00027 3.12552 D32 -0.01630 -0.00002 0.00001 0.00026 0.00026 -0.01604 D33 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D34 2.13231 0.00006 0.00009 0.00092 0.00101 2.13332 D35 -0.94496 -0.00001 0.00005 -0.00052 -0.00047 -0.94543 D36 -3.09187 -0.00004 0.00026 -0.00174 -0.00147 -3.09334 D37 1.09948 -0.00005 0.00002 -0.00189 -0.00187 1.09761 D38 -3.10357 0.00000 -0.00003 -0.00024 -0.00028 -3.10385 D39 1.03271 -0.00003 0.00018 -0.00146 -0.00128 1.03143 D40 -1.05914 -0.00004 -0.00007 -0.00161 -0.00168 -1.06081 D41 1.08376 -0.00001 0.00002 -0.00013 -0.00011 1.08365 D42 -1.06315 -0.00004 0.00024 -0.00135 -0.00111 -1.06426 D43 3.12820 -0.00005 -0.00001 -0.00150 -0.00151 3.12669 D44 3.07886 -0.00003 -0.00013 -0.00034 -0.00048 3.07838 D45 -1.16686 -0.00008 -0.00011 -0.00070 -0.00081 -1.16767 D46 0.95603 -0.00009 -0.00009 -0.00088 -0.00097 0.95506 D47 1.04126 0.00004 -0.00005 0.00031 0.00026 1.04152 D48 3.07873 0.00000 -0.00003 -0.00005 -0.00007 3.07865 D49 -1.08157 -0.00002 -0.00001 -0.00022 -0.00023 -1.08180 D50 -1.04008 0.00004 -0.00002 0.00048 0.00046 -1.03962 D51 0.99739 0.00000 0.00001 0.00012 0.00012 0.99751 D52 3.12027 -0.00002 0.00003 -0.00006 -0.00003 3.12024 D53 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00010 D54 2.11852 0.00010 -0.00022 0.00148 0.00126 2.11978 D55 -2.14174 0.00023 0.00004 0.00260 0.00264 -2.13910 D56 -2.11887 -0.00010 0.00022 -0.00135 -0.00113 -2.12001 D57 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D58 2.02272 0.00013 0.00026 0.00119 0.00145 2.02417 D59 2.14135 -0.00023 -0.00004 -0.00246 -0.00250 2.13885 D60 -2.02316 -0.00013 -0.00026 -0.00103 -0.00129 -2.02446 D61 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00016 D62 1.85771 -0.00004 -0.00001 0.00184 0.00183 1.85954 D63 -2.31309 -0.00002 0.00000 0.00217 0.00218 -2.31091 D64 -0.23297 0.00004 -0.00002 0.00322 0.00320 -0.22977 D65 -1.85734 0.00004 0.00000 -0.00197 -0.00196 -1.85931 D66 0.23337 -0.00004 0.00002 -0.00336 -0.00334 0.23003 D67 2.31349 0.00001 0.00000 -0.00231 -0.00232 2.31117 D68 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D69 2.10907 0.00004 -0.00009 0.00063 0.00054 2.10961 D70 -2.10478 0.00005 0.00007 0.00037 0.00044 -2.10435 D71 -2.10936 -0.00004 0.00009 -0.00050 -0.00042 -2.10977 D72 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00009 D73 2.06917 0.00001 0.00015 -0.00019 -0.00003 2.06914 D74 2.10448 -0.00005 -0.00007 -0.00024 -0.00031 2.10417 D75 -2.06951 -0.00001 -0.00015 0.00033 0.00018 -2.06933 D76 -0.00018 0.00000 0.00000 0.00008 0.00008 -0.00010 D77 0.38941 -0.00005 0.00007 -0.00552 -0.00546 0.38395 D78 2.44919 -0.00016 0.00037 -0.00672 -0.00635 2.44283 D79 -1.72394 -0.00001 -0.00017 -0.00560 -0.00577 -1.72971 D80 -0.38958 0.00005 -0.00006 0.00558 0.00551 -0.38406 D81 -2.44938 0.00016 -0.00036 0.00678 0.00642 -2.44296 D82 1.72375 0.00001 0.00017 0.00567 0.00584 1.72959 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005931 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-5.031783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627440 -0.669892 1.487089 2 6 0 0.732188 -1.294671 0.115243 3 6 0 0.732018 1.294664 0.116180 4 6 0 0.627338 0.668878 1.487572 5 1 0 0.558880 -1.278286 2.384840 6 1 0 0.558695 1.276614 2.385763 7 6 0 -0.434875 -0.776730 -0.762135 8 1 0 -0.337748 -1.187501 -1.774750 9 6 0 -0.434928 0.777210 -0.761641 10 1 0 -0.337699 1.188640 -1.773976 11 1 0 0.713031 2.387903 0.150875 12 1 0 0.713343 -2.387937 0.149151 13 6 0 2.038480 0.778387 -0.556474 14 1 0 2.103603 1.169090 -1.579931 15 1 0 2.902981 1.169752 -0.011904 16 6 0 2.038550 -0.777739 -0.557092 17 1 0 2.103612 -1.167621 -1.580866 18 1 0 2.903141 -1.169462 -0.012922 19 8 0 -1.724798 -1.143261 -0.279792 20 8 0 -1.724949 1.143338 -0.279270 21 6 0 -2.341781 -0.000126 0.276847 22 1 0 -3.402815 -0.000117 -0.001040 23 1 0 -2.239563 -0.000383 1.372042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.397876 2.589335 0.000000 4 C 1.338771 2.397875 1.511054 0.000000 5 H 1.086647 2.276264 3.434657 2.145047 0.000000 6 H 2.145048 3.434657 2.276264 1.086647 2.554900 7 C 2.489766 1.549222 2.534512 2.877371 3.338047 8 H 3.440799 2.174470 3.298660 3.875600 4.256099 9 C 2.877414 2.534516 1.549223 2.489800 3.887552 10 H 3.875588 3.298582 2.174448 3.440806 4.917859 11 H 3.338099 3.682796 1.093954 2.179254 4.295963 12 H 2.179251 1.093954 3.682796 3.338096 2.500698 13 C 2.874839 2.540703 1.557513 2.486250 3.882068 14 H 3.868788 3.290063 2.184903 3.440806 4.908689 15 H 3.287759 3.286623 2.178322 2.770894 4.151154 16 C 2.486270 1.557510 2.540704 2.874869 3.330906 17 H 3.440809 2.184888 3.289998 3.868776 4.257379 18 H 2.770996 2.178335 3.286694 3.287895 3.355095 19 O 2.979760 2.493142 3.483708 3.455426 3.511935 20 O 3.455656 3.483827 2.493185 2.979949 4.263522 21 C 3.275598 3.339348 3.339242 3.275528 3.806726 22 H 4.348112 4.334471 4.334402 4.348063 4.798038 23 H 2.946384 3.476496 3.476296 2.946248 3.238839 6 7 8 9 10 6 H 0.000000 7 C 3.887502 0.000000 8 H 4.917860 1.097067 0.000000 9 C 3.338090 1.553940 2.212673 0.000000 10 H 4.256136 2.212679 2.376141 1.097065 0.000000 11 H 2.500701 3.488005 4.194721 2.178263 2.499464 12 H 4.295961 2.178264 2.499446 3.488011 4.194640 13 C 3.330879 2.928852 3.315926 2.481903 2.701267 14 H 4.257350 3.301345 3.398775 2.695794 2.449079 15 H 3.354982 3.936105 4.377966 3.443520 3.688802 16 C 3.882105 2.481910 2.701368 2.928788 3.315723 17 H 4.908687 2.695744 2.449127 3.301164 3.398420 18 H 4.151313 3.443532 3.688864 3.936091 4.377785 19 O 4.263253 1.425097 2.039796 2.363081 3.097483 20 O 3.512150 2.363072 3.097353 1.425092 2.039771 21 C 3.806620 2.306271 3.104039 2.306251 3.104091 22 H 4.797961 3.160863 3.735046 3.160871 3.735155 23 H 3.238611 2.900745 3.863735 2.900683 3.863715 11 12 13 14 15 11 H 0.000000 12 H 4.775840 0.000000 13 C 2.201749 3.504212 0.000000 14 H 2.532762 4.192253 1.097430 0.000000 15 H 2.511228 4.180622 1.094114 1.760032 0.000000 16 C 3.504213 2.201746 1.556126 2.200131 2.199362 17 H 4.192183 2.532780 2.200130 2.336712 2.926422 18 H 4.180700 2.511207 2.199364 2.926363 2.339214 19 O 4.312494 2.770874 4.234566 4.657680 5.180554 20 O 2.770869 4.312623 3.791231 4.043537 4.635722 21 C 3.879487 3.879656 4.526277 4.957431 5.381404 22 H 4.760872 4.760987 5.524696 5.846416 6.413405 23 H 3.989106 3.989427 4.756817 5.380046 5.452548 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094113 1.760028 0.000000 19 O 3.791213 4.043528 4.635701 0.000000 20 O 4.234578 4.657528 5.180657 2.286599 0.000000 21 C 4.526305 4.957385 5.381497 1.413249 1.413242 22 H 5.524703 5.846337 6.413469 2.049444 2.049422 23 H 4.756899 5.380082 5.452730 2.073574 2.073585 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799586 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 0.633749 -0.669555 1.480039 2 6 0 0.730950 -1.294677 0.107794 3 6 0 0.730851 1.294658 0.108089 4 6 0 0.633683 0.669215 1.480191 5 1 0 0.570103 -1.277725 2.378304 6 1 0 0.569987 1.277176 2.378594 7 6 0 -0.440898 -0.776923 -0.763294 8 1 0 -0.349339 -1.187947 -1.776325 9 6 0 -0.440908 0.777017 -0.763185 10 1 0 -0.349227 1.188194 -1.776141 11 1 0 0.712082 2.387906 0.142617 12 1 0 0.712265 -2.387934 0.142076 13 6 0 2.033588 0.778180 -0.571597 14 1 0 2.093103 1.168627 -1.595492 15 1 0 2.901075 1.169657 -0.031877 16 6 0 2.033616 -0.777947 -0.571829 17 1 0 2.093049 -1.168084 -1.595848 18 1 0 2.901171 -1.169557 -0.032315 19 8 0 -1.728163 -1.143301 -0.273787 20 8 0 -1.728254 1.143299 -0.273832 21 6 0 -2.342052 -0.000010 0.285945 22 1 0 -3.404595 -0.000042 0.013886 23 1 0 -2.233825 0.000001 1.380563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400933 1.1622055 1.0594423 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 674.9025650851 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000435 0.000006 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) = -500.585707252 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000023388 0.000096751 0.000005004 2 6 0.000076836 -0.000026026 -0.000001334 3 6 0.000077693 0.000026626 -0.000001347 4 6 -0.000024216 -0.000096525 0.000004717 5 1 -0.000011883 -0.000044847 -0.000011859 6 1 -0.000012044 0.000044728 -0.000011895 7 6 0.000025004 0.000053009 -0.000166973 8 1 -0.000002115 0.000042310 0.000022552 9 6 0.000025166 -0.000053755 -0.000168972 10 1 -0.000002432 -0.000043246 0.000021638 11 1 -0.000004460 -0.000022666 -0.000017072 12 1 -0.000004601 0.000022637 -0.000017118 13 6 -0.000059628 -0.000033400 0.000041379 14 1 0.000009889 0.000025699 0.000013969 15 1 -0.000006402 0.000023021 -0.000016880 16 6 -0.000059398 0.000033616 0.000039976 17 1 0.000010442 -0.000025415 0.000014139 18 1 -0.000006869 -0.000023084 -0.000016093 19 8 0.000125882 -0.000130975 0.000145085 20 8 0.000128070 0.000132956 0.000148842 21 6 -0.000417758 -0.000001380 0.000186681 22 1 0.000082294 -0.000000608 -0.000078763 23 1 0.000073918 0.000000575 -0.000135676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417758 RMS 0.000083424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134528 RMS 0.000032660 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= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4915D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00723 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06674 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08780 0.09216 0.10140 0.10356 Eigenvalues --- 0.11746 0.12151 0.12554 0.15304 0.16000 Eigenvalues --- 0.16852 0.18523 0.21828 0.23893 0.24230 Eigenvalues --- 0.25539 0.25941 0.27246 0.28069 0.28840 Eigenvalues --- 0.29997 0.32697 0.32903 0.33019 0.33083 Eigenvalues --- 0.33195 0.33200 0.33364 0.33382 0.33872 Eigenvalues --- 0.34489 0.35558 0.35919 0.36217 0.37130 Eigenvalues --- 0.39082 0.39440 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41246650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39583 -0.35562 -0.06376 0.02356 Iteration 1 RMS(Cart)= 0.00121817 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 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 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R14 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69303 0.00006 -0.00030 0.00004 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00013 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 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67064 0.00013 0.00035 0.00009 0.00044 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 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 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 0.00011 0.00017 0.00027 1.85113 A9 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90048 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00011 0.00017 0.00028 1.85112 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90802 0.00003 0.00047 0.00003 0.00049 1.90851 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98690 -0.00007 -0.00070 -0.00046 -0.00116 1.98574 A22 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A23 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A25 1.91151 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90799 0.00003 0.00047 0.00003 0.00051 1.90849 A27 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98577 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A30 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00011 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 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93677 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 -0.00009 1.91179 A39 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 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 1.89697 0.00001 0.00049 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89921 0.00002 -0.00041 0.00048 0.00007 1.89928 A47 1.92987 -0.00004 -0.00012 -0.00060 -0.00072 1.92915 A48 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D2 -3.12549 0.00000 -0.00011 0.00010 -0.00002 -3.12551 D3 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D4 2.14531 -0.00002 -0.00041 -0.00074 -0.00115 2.14416 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D6 -2.13334 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D7 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14155 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 3.09349 0.00001 0.00081 -0.00021 0.00060 3.09409 D12 0.94557 0.00002 0.00022 0.00021 0.00042 0.94599 D13 -1.09744 0.00002 0.00072 0.00024 0.00097 -1.09648 D14 -1.03131 0.00000 0.00064 -0.00032 0.00032 -1.03099 D15 3.10396 0.00001 0.00004 0.00010 0.00014 3.10410 D16 1.06095 0.00000 0.00054 0.00014 0.00068 1.06163 D17 1.06439 0.00000 0.00064 -0.00031 0.00033 1.06472 D18 -1.08353 0.00001 0.00005 0.00010 0.00015 -1.08338 D19 -3.12654 0.00001 0.00055 0.00014 0.00069 -3.12585 D20 -0.95496 0.00001 0.00025 0.00001 0.00026 -0.95470 D21 -3.07827 0.00000 0.00002 -0.00003 -0.00001 -3.07828 D22 1.16779 0.00002 0.00013 0.00030 0.00043 1.16822 D23 1.08188 -0.00001 0.00007 -0.00019 -0.00012 1.08176 D24 -1.04143 -0.00002 -0.00016 -0.00023 -0.00039 -1.04182 D25 -3.07856 0.00000 -0.00005 0.00010 0.00005 -3.07850 D26 -3.12015 -0.00001 0.00003 -0.00025 -0.00021 -3.12036 D27 1.03972 -0.00002 -0.00019 -0.00029 -0.00048 1.03924 D28 -0.99740 0.00001 -0.00008 0.00004 -0.00004 -0.99745 D29 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D30 -2.14534 0.00002 0.00042 0.00075 0.00116 -2.14418 D31 3.12552 0.00000 0.00011 -0.00011 0.00000 3.12552 D32 -0.01604 0.00000 0.00014 0.00046 0.00061 -0.01543 D33 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D34 2.13332 0.00000 0.00033 0.00064 0.00096 2.13428 D35 -0.94543 -0.00002 -0.00025 -0.00025 -0.00050 -0.94593 D36 -3.09334 -0.00001 -0.00085 0.00016 -0.00069 -3.09403 D37 1.09761 -0.00002 -0.00076 -0.00030 -0.00106 1.09655 D38 -3.10385 -0.00001 -0.00007 -0.00014 -0.00021 -3.10405 D39 1.03143 0.00000 -0.00067 0.00028 -0.00039 1.03104 D40 -1.06081 0.00000 -0.00058 -0.00018 -0.00076 -1.06157 D41 1.08365 -0.00001 -0.00007 -0.00014 -0.00022 1.08343 D42 -1.06426 0.00000 -0.00067 0.00027 -0.00040 -1.06466 D43 3.12669 -0.00001 -0.00058 -0.00019 -0.00077 3.12591 D44 3.07838 0.00000 -0.00006 -0.00001 -0.00006 3.07832 D45 -1.16767 -0.00002 -0.00017 -0.00034 -0.00051 -1.16818 D46 0.95506 -0.00001 -0.00028 -0.00005 -0.00033 0.95473 D47 1.04152 0.00002 0.00013 0.00020 0.00033 1.04185 D48 3.07865 0.00000 0.00001 -0.00013 -0.00012 3.07854 D49 -1.08180 0.00001 -0.00010 0.00016 0.00007 -1.08174 D50 -1.03962 0.00002 0.00016 0.00026 0.00042 -1.03920 D51 0.99751 -0.00001 0.00005 -0.00008 -0.00003 0.99748 D52 3.12024 0.00001 -0.00006 0.00022 0.00016 3.12040 D53 -0.00010 0.00000 0.00002 0.00003 0.00006 -0.00004 D54 2.11978 0.00002 0.00073 -0.00013 0.00059 2.12037 D55 -2.13910 0.00006 0.00093 0.00047 0.00140 -2.13770 D56 -2.12001 -0.00002 -0.00067 0.00021 -0.00046 -2.12047 D57 -0.00013 0.00000 0.00003 0.00004 0.00007 -0.00006 D58 2.02417 0.00004 0.00024 0.00064 0.00088 2.02505 D59 2.13885 -0.00006 -0.00087 -0.00038 -0.00126 2.13759 D60 -2.02446 -0.00004 -0.00017 -0.00055 -0.00072 -2.02518 D61 -0.00016 0.00000 0.00004 0.00005 0.00009 -0.00007 D62 1.85954 0.00002 0.00092 0.00200 0.00292 1.86247 D63 -2.31091 0.00003 0.00109 0.00215 0.00324 -2.30767 D64 -0.22977 0.00003 0.00147 0.00207 0.00354 -0.22623 D65 -1.85931 -0.00002 -0.00097 -0.00208 -0.00305 -1.86236 D66 0.23003 -0.00003 -0.00153 -0.00215 -0.00368 0.22634 D67 2.31117 -0.00003 -0.00114 -0.00224 -0.00338 2.30779 D68 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00003 D69 2.10961 0.00000 0.00031 -0.00019 0.00012 2.10973 D70 -2.10435 0.00000 0.00007 -0.00004 0.00002 -2.10432 D71 -2.10977 0.00000 -0.00026 0.00025 -0.00001 -2.10979 D72 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00003 D73 2.06914 0.00000 -0.00021 0.00018 -0.00003 2.06910 D74 2.10417 0.00000 -0.00001 0.00010 0.00009 2.10426 D75 -2.06933 0.00000 0.00027 -0.00011 0.00016 -2.06917 D76 -0.00010 0.00000 0.00003 0.00004 0.00007 -0.00003 D77 0.38395 -0.00007 -0.00255 -0.00361 -0.00617 0.37779 D78 2.44283 -0.00007 -0.00320 -0.00272 -0.00592 2.43691 D79 -1.72971 0.00003 -0.00241 -0.00256 -0.00497 -1.73468 D80 -0.38406 0.00007 0.00258 0.00365 0.00623 -0.37784 D81 -2.44296 0.00007 0.00323 0.00276 0.00599 -2.43697 D82 1.72959 -0.00003 0.00243 0.00260 0.00504 1.73462 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008311 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.517270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627776 -0.669891 1.486888 2 6 0 0.732899 -1.294638 0.115170 3 6 0 0.732764 1.294648 0.116098 4 6 0 0.627701 0.668907 1.487367 5 1 0 0.558417 -1.278417 2.384458 6 1 0 0.558275 1.276783 2.385373 7 6 0 -0.434755 -0.776763 -0.761642 8 1 0 -0.338700 -1.187443 -1.774412 9 6 0 -0.434816 0.777281 -0.761114 10 1 0 -0.338736 1.188660 -1.773598 11 1 0 0.713807 2.387926 0.150581 12 1 0 0.714057 -2.387942 0.148872 13 6 0 2.038851 0.778326 -0.556806 14 1 0 2.103746 1.169249 -1.580212 15 1 0 2.903508 1.169880 -0.012535 16 6 0 2.038921 -0.777699 -0.557384 17 1 0 2.103819 -1.167855 -1.581082 18 1 0 2.903631 -1.169579 -0.013433 19 8 0 -1.723585 -1.143529 -0.276985 20 8 0 -1.723707 1.143612 -0.276300 21 6 0 -2.342940 -0.000156 0.277105 22 1 0 -3.402826 -0.000122 -0.005067 23 1 0 -2.243961 -0.000487 1.372469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.397811 2.589286 0.000000 4 C 1.338798 2.397811 1.510949 0.000000 5 H 1.086622 2.276044 3.434606 2.145144 0.000000 6 H 2.145145 3.434606 2.276043 1.086623 2.555200 7 C 2.489233 1.549326 2.534615 2.876946 3.337064 8 H 3.440642 2.174934 3.298915 3.875457 4.255502 9 C 2.876964 2.534617 1.549327 2.489248 3.886777 10 H 3.875451 3.298881 2.174924 3.440644 4.917396 11 H 3.338167 3.682784 1.093986 2.179320 4.296094 12 H 2.179319 1.093986 3.682784 3.338167 2.500624 13 C 2.874917 2.540520 1.557323 2.486355 3.882385 14 H 3.868852 3.290027 2.184671 3.440798 4.908943 15 H 3.288157 3.286594 2.178128 2.771277 4.152010 16 C 2.486362 1.557321 2.540521 2.874929 3.331223 17 H 3.440800 2.184666 3.290005 3.868850 4.257464 18 H 2.771312 2.178132 3.286619 3.288205 3.355855 19 O 2.977328 2.492174 3.483227 3.453463 3.508420 20 O 3.453563 3.483278 2.492196 2.977413 4.260745 21 C 3.276778 3.341061 3.341017 3.276749 3.806936 22 H 4.349744 4.335257 4.335229 4.349725 4.799512 23 H 2.950943 3.480994 3.480909 2.950886 3.241997 6 7 8 9 10 6 H 0.000000 7 C 3.886755 0.000000 8 H 4.917397 1.097082 0.000000 9 C 3.337082 1.554045 2.212725 0.000000 10 H 4.255518 2.212728 2.376103 1.097081 0.000000 11 H 2.500625 3.488067 4.194835 2.178234 2.499711 12 H 4.296094 2.178234 2.499703 3.488069 4.194800 13 C 3.331214 2.928991 3.316559 2.482090 2.702198 14 H 4.257453 3.301667 3.399596 2.696081 2.450202 15 H 3.355817 3.936315 4.378709 3.443677 3.689693 16 C 3.882399 2.482096 2.702246 2.928967 3.316474 17 H 4.908943 2.696070 2.450237 3.301601 3.399456 18 H 4.152066 3.443682 3.689726 3.936308 4.378632 19 O 4.260628 1.424953 2.040128 2.363222 3.097864 20 O 3.508516 2.363217 3.097806 1.424950 2.040117 21 C 3.806891 2.307223 3.104086 2.307216 3.104110 22 H 4.799481 3.159909 3.732182 3.159913 3.732232 23 H 3.241901 2.903490 3.865455 2.903464 3.865448 11 12 13 14 15 11 H 0.000000 12 H 4.775869 0.000000 13 C 2.201580 3.504043 0.000000 14 H 2.532341 4.192204 1.097447 0.000000 15 H 2.510982 4.180651 1.094155 1.759895 0.000000 16 C 3.504044 2.201579 1.556025 2.200224 2.199416 17 H 4.192180 2.532349 2.200223 2.337104 2.926575 18 H 4.180679 2.510974 2.199417 2.926556 2.339459 19 O 4.312177 2.769840 4.234117 4.657875 5.179940 20 O 2.769842 4.312231 3.790642 4.043543 4.634801 21 C 3.881063 3.881133 4.527862 4.958845 5.383130 22 H 4.761688 4.761734 5.524695 5.845583 6.413954 23 H 3.993234 3.993369 4.761421 5.384158 5.457511 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759893 0.000000 19 O 3.790634 4.043548 4.634789 0.000000 20 O 4.234125 4.657820 5.179982 2.287141 0.000000 21 C 4.527875 4.958834 5.383165 1.413477 1.413475 22 H 5.524699 5.845559 6.413978 2.049676 2.049667 23 H 4.761456 5.384180 5.457582 2.073170 2.073177 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099827 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 0.632583 -0.669475 1.479876 2 6 0 0.731233 -1.294647 0.107871 3 6 0 0.731191 1.294639 0.108005 4 6 0 0.632556 0.669323 1.479944 5 1 0 0.567425 -1.277723 2.377950 6 1 0 0.567376 1.277477 2.378081 7 6 0 -0.440515 -0.777000 -0.763599 8 1 0 -0.349237 -1.187993 -1.776684 9 6 0 -0.440519 0.777045 -0.763548 10 1 0 -0.349187 1.188109 -1.776599 11 1 0 0.712435 2.387929 0.142241 12 1 0 0.712511 -2.387941 0.141996 13 6 0 2.034082 0.778063 -0.570876 14 1 0 2.094176 1.168670 -1.594695 15 1 0 2.901301 1.169753 -0.030798 16 6 0 2.034095 -0.777961 -0.570976 17 1 0 2.094164 -1.168434 -1.594848 18 1 0 2.901340 -1.169706 -0.030978 19 8 0 -1.727063 -1.143571 -0.272774 20 8 0 -1.727104 1.143570 -0.272791 21 6 0 -2.343766 -0.000006 0.283871 22 1 0 -3.404968 -0.000020 0.006687 23 1 0 -2.239637 -0.000003 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404775 1.1623270 1.0593460 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 674.9087963281 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000234 0.000005 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) = -500.585709200 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014341 0.000121896 0.000036798 2 6 0.000010726 -0.000040798 -0.000101295 3 6 0.000011078 0.000041172 -0.000101408 4 6 -0.000014796 -0.000121965 0.000036660 5 1 -0.000004102 -0.000033821 0.000013951 6 1 -0.000004131 0.000033755 0.000013972 7 6 0.000045766 0.000166904 -0.000032643 8 1 0.000001645 0.000024636 0.000026210 9 6 0.000045834 -0.000167471 -0.000033700 10 1 0.000001427 -0.000025098 0.000025856 11 1 -0.000003034 -0.000043249 0.000003962 12 1 -0.000003041 0.000043226 0.000004007 13 6 0.000019148 0.000026517 0.000028458 14 1 0.000003037 -0.000002550 0.000007215 15 1 -0.000014820 -0.000007301 -0.000019221 16 6 0.000019327 -0.000026298 0.000027896 17 1 0.000003114 0.000002583 0.000007345 18 1 -0.000014908 0.000007304 -0.000019003 19 8 -0.000066053 -0.000092636 0.000070027 20 8 -0.000065355 0.000093449 0.000072172 21 6 0.000025636 -0.000000476 -0.000002406 22 1 0.000044746 -0.000000208 -0.000008145 23 1 -0.000026902 0.000000428 -0.000056712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167471 RMS 0.000050543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110875 RMS 0.000021314 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= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1533D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06880 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09270 0.10145 0.10584 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16846 0.18526 0.21787 0.24088 0.24229 Eigenvalues --- 0.25538 0.25925 0.27387 0.28069 0.28675 Eigenvalues --- 0.30308 0.32828 0.32903 0.33019 0.33152 Eigenvalues --- 0.33195 0.33212 0.33382 0.33386 0.33899 Eigenvalues --- 0.34223 0.35736 0.35932 0.36217 0.37030 Eigenvalues --- 0.39094 0.39554 0.52344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57022638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35027 -0.40348 0.04025 0.01301 -0.00004 Iteration 1 RMS(Cart)= 0.00072099 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 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00002 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 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00002 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 0.00017 -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 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00007 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 1.89986 -0.00002 -0.00018 -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 0.00018 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85112 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 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98574 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 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 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98533 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83095 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00017 -0.00003 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 0.00009 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 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 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90624 0.00001 -0.00003 0.00011 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 0.00046 0.00050 1.88557 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92915 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14416 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00026 0.00002 -0.00025 -2.13454 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09409 0.00001 0.00017 0.00005 0.00022 3.09431 D12 0.94599 0.00002 0.00013 0.00015 0.00027 0.94627 D13 -1.09648 0.00000 0.00025 -0.00006 0.00019 -1.09629 D14 -1.03099 -0.00001 0.00008 -0.00017 -0.00009 -1.03108 D15 3.10410 0.00000 0.00004 -0.00007 -0.00003 3.10407 D16 1.06163 -0.00002 0.00016 -0.00028 -0.00012 1.06151 D17 1.06472 -0.00001 0.00009 -0.00005 0.00004 1.06476 D18 -1.08338 0.00000 0.00005 0.00005 0.00010 -1.08328 D19 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D20 -0.95470 -0.00001 0.00004 -0.00005 -0.00001 -0.95470 D21 -3.07828 0.00000 -0.00004 0.00005 0.00001 -3.07827 D22 1.16822 0.00000 0.00013 -0.00006 0.00007 1.16829 D23 1.08176 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D24 -1.04182 -0.00001 -0.00014 -0.00001 -0.00015 -1.04197 D25 -3.07850 -0.00001 0.00003 -0.00012 -0.00009 -3.07860 D26 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D27 1.03924 0.00000 -0.00016 0.00011 -0.00006 1.03918 D28 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D30 -2.14418 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 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13428 -0.00001 0.00027 -0.00001 0.00025 2.13454 D35 -0.94593 -0.00002 -0.00015 -0.00016 -0.00031 -0.94625 D36 -3.09403 -0.00001 -0.00019 -0.00007 -0.00026 -3.09429 D37 1.09655 0.00000 -0.00027 0.00004 -0.00023 1.09631 D38 -3.10405 0.00000 -0.00006 0.00006 0.00000 -3.10405 D39 1.03104 0.00001 -0.00010 0.00015 0.00005 1.03109 D40 -1.06157 0.00002 -0.00018 0.00026 0.00008 -1.06149 D41 1.08343 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D42 -1.06466 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D43 3.12591 0.00002 -0.00019 0.00014 -0.00006 3.12586 D44 3.07832 0.00000 0.00002 -0.00006 -0.00004 3.07828 D45 -1.16818 0.00000 -0.00015 0.00005 -0.00010 -1.16828 D46 0.95473 0.00001 -0.00006 0.00004 -0.00002 0.95471 D47 1.04185 0.00001 0.00012 0.00000 0.00013 1.04197 D48 3.07854 0.00001 -0.00004 0.00011 0.00007 3.07860 D49 -1.08174 0.00002 0.00004 0.00010 0.00014 -1.08160 D50 -1.03920 0.00000 0.00015 -0.00012 0.00003 -1.03918 D51 0.99748 0.00000 -0.00002 -0.00001 -0.00003 0.99745 D52 3.12040 0.00001 0.00007 -0.00002 0.00004 3.12044 D53 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D54 2.12037 0.00000 0.00016 -0.00004 0.00012 2.12049 D55 -2.13770 0.00001 0.00038 0.00000 0.00038 -2.13732 D56 -2.12047 0.00000 -0.00013 0.00007 -0.00005 -2.12052 D57 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D58 2.02505 0.00001 0.00024 0.00006 0.00030 2.02535 D59 2.13759 -0.00001 -0.00034 0.00004 -0.00031 2.13729 D60 -2.02518 -0.00001 -0.00020 -0.00002 -0.00022 -2.02540 D61 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00002 D62 1.86247 0.00002 0.00082 0.00089 0.00171 1.86418 D63 -2.30767 0.00001 0.00089 0.00079 0.00168 -2.30599 D64 -0.22623 0.00001 0.00097 0.00078 0.00175 -0.22448 D65 -1.86236 -0.00002 -0.00086 -0.00092 -0.00179 -1.86414 D66 0.22634 -0.00001 -0.00101 -0.00081 -0.00183 0.22452 D67 2.30779 -0.00001 -0.00093 -0.00082 -0.00176 2.30603 D68 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 D69 2.10973 -0.00001 0.00002 0.00000 0.00001 2.10974 D70 -2.10432 -0.00001 0.00000 -0.00008 -0.00008 -2.10440 D71 -2.10979 0.00001 0.00001 0.00002 0.00003 -2.10975 D72 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D73 2.06910 0.00000 0.00000 -0.00007 -0.00007 2.06903 D74 2.10426 0.00001 0.00003 0.00010 0.00013 2.10439 D75 -2.06917 0.00000 0.00004 0.00009 0.00012 -2.06905 D76 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D77 0.37779 0.00000 -0.00169 -0.00126 -0.00295 0.37483 D78 2.43691 -0.00001 -0.00160 -0.00145 -0.00305 2.43386 D79 -1.73468 -0.00002 -0.00125 -0.00185 -0.00310 -1.73778 D80 -0.37784 0.00001 0.00171 0.00127 0.00299 -0.37485 D81 -2.43697 0.00001 0.00162 0.00147 0.00309 -2.43388 D82 1.73462 0.00003 0.00127 0.00187 0.00314 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005551 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.132782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628078 -0.669858 1.486932 2 6 0 0.733246 -1.294546 0.115112 3 6 0 0.733127 1.294565 0.116034 4 6 0 0.628015 0.668890 1.487409 5 1 0 0.558503 -1.278570 2.384394 6 1 0 0.558383 1.276957 2.385303 7 6 0 -0.434760 -0.776635 -0.761196 8 1 0 -0.339204 -1.187177 -1.774043 9 6 0 -0.434825 0.777171 -0.760652 10 1 0 -0.339286 1.188431 -1.773208 11 1 0 0.714115 2.387800 0.150486 12 1 0 0.714334 -2.387807 0.148786 13 6 0 2.039093 0.778298 -0.557025 14 1 0 2.103838 1.169208 -1.580446 15 1 0 2.903856 1.169888 -0.012985 16 6 0 2.039163 -0.777681 -0.557582 17 1 0 2.103938 -1.167851 -1.581285 18 1 0 2.903963 -1.169584 -0.013829 19 8 0 -1.723146 -1.143783 -0.275603 20 8 0 -1.723253 1.143869 -0.274832 21 6 0 -2.343473 -0.000172 0.277051 22 1 0 -3.402659 -0.000123 -0.007557 23 1 0 -2.246898 -0.000539 1.372547 --------------------------------------------------------------------- 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 3.434672 2.276056 1.086650 2.555527 7 C 2.488998 1.549318 2.534435 2.876675 3.336652 8 H 3.440525 2.174990 3.298685 3.875251 4.255212 9 C 2.876681 2.534436 1.549318 2.489002 3.886398 10 H 3.875248 3.298675 2.174987 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882627 14 H 3.868959 3.289912 2.184630 3.440946 4.909138 15 H 3.288402 3.286547 2.178131 2.771576 4.152476 16 C 2.486529 1.557269 2.540411 2.875047 3.331436 17 H 3.440947 2.184630 3.289909 3.868959 4.257609 18 H 2.771581 2.178131 3.286552 3.288411 3.356267 19 O 2.976473 2.491837 3.483130 3.452819 3.507089 20 O 3.452850 3.483147 2.491844 2.976501 4.259824 21 C 3.277561 3.341830 3.341816 3.277552 3.807448 22 H 4.350734 4.335469 4.335461 4.350728 4.800694 23 H 2.954075 3.483799 3.483772 2.954057 3.244607 6 7 8 9 10 6 H 0.000000 7 C 3.886391 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194490 2.178155 2.499747 12 H 4.296141 2.178155 2.499745 3.487797 4.194479 13 C 3.331435 2.929070 3.316704 2.482285 2.702591 14 H 4.257607 3.301811 3.399777 2.696399 2.450792 15 H 3.356262 3.936385 4.378872 3.443839 3.690080 16 C 3.882631 2.482288 2.702608 2.929064 3.316679 17 H 4.909139 2.696401 2.450810 3.301797 3.399741 18 H 4.152487 3.443841 3.690094 3.936383 4.378849 19 O 4.259787 1.424969 2.040221 2.363283 3.097921 20 O 3.507120 2.363282 3.097903 1.424968 2.040217 21 C 3.807433 2.307388 3.103717 2.307385 3.103725 22 H 4.800684 3.159014 3.730191 3.159015 3.730207 23 H 3.244576 2.905001 3.866321 2.904992 3.866318 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 4.192054 1.097449 0.000000 15 H 2.510975 4.180595 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192050 2.532279 2.200183 2.337058 2.926509 18 H 4.180600 2.510973 2.199388 2.926506 2.339473 19 O 4.312061 2.769298 4.234152 4.658149 5.179883 20 O 2.769300 4.312078 3.790584 4.043748 4.634585 21 C 3.881658 3.881679 4.528640 4.959468 5.384015 22 H 4.761825 4.761839 5.524539 5.844898 6.414132 23 H 3.995647 3.995689 4.764405 5.386779 5.460757 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 3.790582 4.043755 4.634580 0.000000 20 O 4.234156 4.658138 5.179895 2.287652 0.000000 21 C 4.528645 4.959470 5.384024 1.413534 1.413533 22 H 5.524541 5.844897 6.414138 2.049530 2.049526 23 H 4.764417 5.386790 5.460776 2.073095 2.073097 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 0.632222 -0.669400 1.479890 2 6 0 0.731382 -1.294557 0.107835 3 6 0 0.731368 1.294554 0.107880 4 6 0 0.632213 0.669349 1.479913 5 1 0 0.566538 -1.277805 2.377852 6 1 0 0.566522 1.277722 2.377896 7 6 0 -0.440414 -0.776895 -0.763546 8 1 0 -0.349293 -1.187784 -1.776661 9 6 0 -0.440416 0.776911 -0.763529 10 1 0 -0.349277 1.187825 -1.776631 11 1 0 0.712549 2.387802 0.142044 12 1 0 0.712574 -2.387805 0.141962 13 6 0 2.034367 0.778006 -0.570692 14 1 0 2.094663 1.168566 -1.594519 15 1 0 2.901509 1.169746 -0.030562 16 6 0 2.034373 -0.777973 -0.570723 17 1 0 2.094667 -1.168492 -1.594566 18 1 0 2.901521 -1.169727 -0.030613 19 8 0 -1.726685 -1.143826 -0.272215 20 8 0 -1.726699 1.143826 -0.272218 21 6 0 -2.344550 -0.000003 0.282752 22 1 0 -3.404968 -0.000007 0.002766 23 1 0 -2.243200 -0.000002 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 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 674.9066191602 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000089 0.000003 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=0.53D-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 -0.000001195 0.000043727 0.000021219 2 6 -0.000002210 -0.000024086 -0.000058520 3 6 -0.000002185 0.000024205 -0.000058592 4 6 -0.000001258 -0.000043686 0.000021154 5 1 -0.000001161 -0.000011022 0.000005504 6 1 -0.000001140 0.000010954 0.000005463 7 6 0.000055727 0.000081864 -0.000014167 8 1 0.000008439 0.000006796 0.000005201 9 6 0.000055934 -0.000081925 -0.000014565 10 1 0.000008359 -0.000006970 0.000005096 11 1 -0.000002382 -0.000015227 0.000005278 12 1 -0.000002363 0.000015168 0.000005292 13 6 0.000011568 0.000031940 0.000011199 14 1 -0.000003093 -0.000002664 0.000004439 15 1 -0.000009775 -0.000003226 -0.000003612 16 6 0.000011651 -0.000031790 0.000010992 17 1 -0.000003131 0.000002621 0.000004460 18 1 -0.000009763 0.000003208 -0.000003600 19 8 -0.000045454 0.000012132 0.000043247 20 8 -0.000045186 -0.000011917 0.000043900 21 6 0.000004588 -0.000000028 -0.000061411 22 1 -0.000015862 -0.000000142 0.000024673 23 1 -0.000010110 0.000000066 -0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081925 RMS 0.000026852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066579 RMS 0.000011593 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 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 0.05547 0.06535 0.06874 Eigenvalues --- 0.07562 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08784 0.09668 0.10147 0.10452 Eigenvalues --- 0.11750 0.12152 0.12471 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20200 0.24228 0.24775 Eigenvalues --- 0.25538 0.25807 0.27424 0.28068 0.28580 Eigenvalues --- 0.30133 0.32888 0.32903 0.33019 0.33193 Eigenvalues --- 0.33195 0.33230 0.33341 0.33382 0.33901 Eigenvalues --- 0.34493 0.35084 0.35939 0.36217 0.36342 Eigenvalues --- 0.39100 0.39341 0.51259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17679328D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12489 -0.02649 -0.18687 0.08270 0.00577 Iteration 1 RMS(Cart)= 0.00014340 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 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 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 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 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 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -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 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -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 1.98521 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00005 0.00000 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 1.98533 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 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 0.00000 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 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 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 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 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 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 -0.00002 0.00003 0.00000 3.09431 D12 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D13 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09628 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10407 0.00000 -0.00001 -0.00006 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D19 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D20 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16829 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 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 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D36 -3.09429 0.00000 0.00002 -0.00003 -0.00002 -3.09430 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D39 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D40 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D41 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D43 3.12586 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00001 -1.16826 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 0.00004 0.00009 -1.08150 D50 -1.03918 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D54 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D55 -2.13732 0.00000 -0.00003 0.00011 0.00008 -2.13724 D56 -2.12052 0.00000 0.00004 0.00001 0.00004 -2.12048 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 2.02535 0.00000 0.00000 0.00011 0.00011 2.02546 D59 2.13729 0.00000 0.00004 -0.00010 -0.00005 2.13723 D60 -2.02540 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D62 1.86418 0.00001 0.00029 0.00014 0.00043 1.86461 D63 -2.30599 0.00001 0.00028 0.00010 0.00038 -2.30561 D64 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D65 -1.86414 -0.00001 -0.00030 -0.00015 -0.00046 -1.86460 D66 0.22452 0.00000 -0.00025 -0.00017 -0.00042 0.22410 D67 2.30603 -0.00001 -0.00029 -0.00011 -0.00040 2.30563 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10974 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00001 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06903 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10439 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D78 2.43386 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D79 -1.73778 0.00000 -0.00029 -0.00028 -0.00056 -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 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.951874D-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) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -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) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7502 -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) 113.7508 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -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) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -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) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2908 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.217 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8128 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0763 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8499 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8201 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0063 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0675 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0973 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7005 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.372 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9379 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7877 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5408 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1493 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0753 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.216 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2897 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8141 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8491 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0772 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8191 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0685 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0985 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3724 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9375 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7008 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7007 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3908 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9708 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5404 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1497 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4952 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4594 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.497 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0443 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4574 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0466 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8096 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1236 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8619 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8076 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.864 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1257 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8794 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5734 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8799 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.547 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5728 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5475 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4764 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4498 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5674 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4509 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628078 -0.669858 1.486932 2 6 0 0.733246 -1.294546 0.115112 3 6 0 0.733127 1.294565 0.116034 4 6 0 0.628015 0.668890 1.487409 5 1 0 0.558503 -1.278570 2.384394 6 1 0 0.558383 1.276957 2.385303 7 6 0 -0.434760 -0.776635 -0.761196 8 1 0 -0.339204 -1.187177 -1.774043 9 6 0 -0.434825 0.777171 -0.760652 10 1 0 -0.339286 1.188431 -1.773208 11 1 0 0.714115 2.387800 0.150486 12 1 0 0.714334 -2.387807 0.148786 13 6 0 2.039093 0.778298 -0.557025 14 1 0 2.103838 1.169208 -1.580446 15 1 0 2.903856 1.169888 -0.012985 16 6 0 2.039163 -0.777681 -0.557582 17 1 0 2.103938 -1.167851 -1.581285 18 1 0 2.903963 -1.169584 -0.013829 19 8 0 -1.723146 -1.143783 -0.275603 20 8 0 -1.723253 1.143869 -0.274832 21 6 0 -2.343473 -0.000172 0.277051 22 1 0 -3.402659 -0.000123 -0.007557 23 1 0 -2.246898 -0.000539 1.372547 --------------------------------------------------------------------- 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 3.434672 2.276056 1.086650 2.555527 7 C 2.488998 1.549318 2.534435 2.876675 3.336652 8 H 3.440525 2.174990 3.298685 3.875251 4.255212 9 C 2.876681 2.534436 1.549318 2.489002 3.886398 10 H 3.875248 3.298675 2.174987 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882627 14 H 3.868959 3.289912 2.184630 3.440946 4.909138 15 H 3.288402 3.286547 2.178131 2.771576 4.152476 16 C 2.486529 1.557269 2.540411 2.875047 3.331436 17 H 3.440947 2.184630 3.289909 3.868959 4.257609 18 H 2.771581 2.178131 3.286552 3.288411 3.356267 19 O 2.976473 2.491837 3.483130 3.452819 3.507089 20 O 3.452850 3.483147 2.491844 2.976501 4.259824 21 C 3.277561 3.341830 3.341816 3.277552 3.807448 22 H 4.350734 4.335469 4.335461 4.350728 4.800694 23 H 2.954075 3.483799 3.483772 2.954057 3.244607 6 7 8 9 10 6 H 0.000000 7 C 3.886391 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194490 2.178155 2.499747 12 H 4.296141 2.178155 2.499745 3.487797 4.194479 13 C 3.331435 2.929070 3.316704 2.482285 2.702591 14 H 4.257607 3.301811 3.399777 2.696399 2.450792 15 H 3.356262 3.936385 4.378872 3.443839 3.690080 16 C 3.882631 2.482288 2.702608 2.929064 3.316679 17 H 4.909139 2.696401 2.450810 3.301797 3.399741 18 H 4.152487 3.443841 3.690094 3.936383 4.378849 19 O 4.259787 1.424969 2.040221 2.363283 3.097921 20 O 3.507120 2.363282 3.097903 1.424968 2.040217 21 C 3.807433 2.307388 3.103717 2.307385 3.103725 22 H 4.800684 3.159014 3.730191 3.159015 3.730207 23 H 3.244576 2.905001 3.866321 2.904992 3.866318 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 4.192054 1.097449 0.000000 15 H 2.510975 4.180595 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192050 2.532279 2.200183 2.337058 2.926509 18 H 4.180600 2.510973 2.199388 2.926506 2.339473 19 O 4.312061 2.769298 4.234152 4.658149 5.179883 20 O 2.769300 4.312078 3.790584 4.043748 4.634585 21 C 3.881658 3.881679 4.528640 4.959468 5.384015 22 H 4.761825 4.761839 5.524539 5.844898 6.414132 23 H 3.995647 3.995689 4.764405 5.386779 5.460757 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 3.790582 4.043755 4.634580 0.000000 20 O 4.234156 4.658138 5.179895 2.287652 0.000000 21 C 4.528645 4.959470 5.384024 1.413534 1.413533 22 H 5.524541 5.844897 6.414138 2.049530 2.049526 23 H 4.764417 5.386790 5.460776 2.073095 2.073097 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 0.632222 -0.669400 1.479890 2 6 0 0.731382 -1.294557 0.107835 3 6 0 0.731368 1.294554 0.107880 4 6 0 0.632213 0.669349 1.479913 5 1 0 0.566538 -1.277805 2.377852 6 1 0 0.566522 1.277722 2.377896 7 6 0 -0.440414 -0.776895 -0.763546 8 1 0 -0.349293 -1.187784 -1.776661 9 6 0 -0.440416 0.776911 -0.763529 10 1 0 -0.349277 1.187825 -1.776631 11 1 0 0.712549 2.387802 0.142044 12 1 0 0.712574 -2.387805 0.141962 13 6 0 2.034367 0.778006 -0.570692 14 1 0 2.094663 1.168566 -1.594519 15 1 0 2.901509 1.169746 -0.030562 16 6 0 2.034373 -0.777973 -0.570723 17 1 0 2.094667 -1.168492 -1.594566 18 1 0 2.901521 -1.169727 -0.030613 19 8 0 -1.726685 -1.143826 -0.272215 20 8 0 -1.726699 1.143826 -0.272218 21 6 0 -2.344550 -0.000003 0.282752 22 1 0 -3.404968 -0.000007 0.002766 23 1 0 -2.243200 -0.000002 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -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 0.00003 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 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -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 -0.00267 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 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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 0.05862 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 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 0.20268 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 5.082383 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082385 0.360506 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360506 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026688 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 -0.028432 -0.048107 0.343218 -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 0.001423 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026688 0.005960 -0.028432 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 0.343218 -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 4.892630 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 4.892628 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 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 -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 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 0.001236 -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 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -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 0.001423 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 -0.036361 -0.059602 0.003252 0.001236 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -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 -0.049625 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 -0.049625 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 0.211413 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 0.017081 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): = 1343.1039 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= -0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0003 XXXZ= -5.4137 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066191602D+02 E-N=-2.515053768706D+03 KE= 4.960199760207D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552676 32 O -0.380534 1.272571 33 O -0.377141 1.418576 34 O -0.348714 1.567189 35 O -0.344939 1.574099 36 O -0.325572 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612204 40 O -0.257652 2.138166 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647533 47 V 0.139418 1.036993 48 V 0.145294 1.227533 49 V 0.145501 1.326049 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462195 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720920 57 V 0.211609 1.642427 58 V 0.224739 1.678893 59 V 0.228396 1.345005 60 V 0.238405 2.262703 61 V 0.239835 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908814 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084141 67 V 0.414580 2.306839 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955142 71 V 0.535601 1.884543 72 V 0.540798 2.627003 73 V 0.559944 2.117043 74 V 0.564685 2.336903 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275310 78 V 0.616797 2.488705 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 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815877 91 V 0.838850 2.570425 92 V 0.841881 2.706110 93 V 0.854249 2.520599 94 V 0.856024 2.398275 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396607 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595915 107 V 1.070069 2.655765 108 V 1.107316 2.604105 109 V 1.108403 2.749575 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769838 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075325 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147532 136 V 1.878027 3.566522 137 V 1.928308 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421994 140 V 1.999321 3.447026 141 V 2.013071 3.952874 142 V 2.026601 3.614265 143 V 2.043207 3.410283 144 V 2.045763 3.629238 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626201 149 V 2.218586 3.817083 150 V 2.222345 3.630896 151 V 2.245368 3.718413 152 V 2.250941 3.954272 153 V 2.282064 3.635577 154 V 2.285167 3.656073 155 V 2.310644 3.676156 156 V 2.364173 3.797313 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967509 163 V 2.546862 4.033788 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105370 179 V 4.028668 10.807893 180 V 4.182259 10.211087 181 V 4.204135 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691718 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199760207D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|RWZ15|14-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.6280780253,-0. 6698582095,1.4869323891|C,0.7332461521,-1.2945459924,0.1151118101|C,0. 7331268971,1.2945645401,0.1160338428|C,0.6280146863,0.6688904877,1.487 4089475|H,0.5585032815,-1.2785700673,2.3843937113|H,0.5583828937,1.276 9567602,2.3853034725|C,-0.4347599432,-0.7766351379,-0.7611964404|H,-0. 3392041483,-1.1871770553,-1.7740428879|C,-0.4348254089,0.7771707101,-0 .7606522645|H,-0.3392856641,1.1884314495,-1.7732083217|H,0.7141146238, 2.3877995578,0.1504857257|H,0.7143338107,-2.3878069234,0.1487860145|C, 2.0390933737,0.7782979491,-0.5570247149|H,2.1038382767,1.1692075788,-1 .580446464|H,2.903855589,1.1698884916,-0.0129854623|C,2.0391627927,-0. 7776808823,-0.5575824412|H,2.103937589,-1.1678505383,-1.5812846919|H,2 .9039629694,-1.169584204,-0.0138288414|O,-1.7231463589,-1.1437830446,- 0.2756032609|O,-1.7232531543,1.1438685527,-0.2748315347|C,-2.343472531 6,-0.0001720675,0.2770514393|H,-3.4026593559,-0.000122808,-0.007557027 6|H,-2.2468983958,-0.0005391469,1.3725470007||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.5857096|RMSD=5.302e-009|RMSF=2.685e-005|Dipole=0.65 90042,0.0000202,0.0375453|Quadrupole=-0.6954753,-1.3340945,2.0295698,0 .0005303,-1.4607449,-0.0011885|PG=C01 [X(C9H12O2)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 6 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:22:39 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280780253,-0.6698582095,1.4869323891 C,0,0.7332461521,-1.2945459924,0.1151118101 C,0,0.7331268971,1.2945645401,0.1160338428 C,0,0.6280146863,0.6688904877,1.4874089475 H,0,0.5585032815,-1.2785700673,2.3843937113 H,0,0.5583828937,1.2769567602,2.3853034725 C,0,-0.4347599432,-0.7766351379,-0.7611964404 H,0,-0.3392041483,-1.1871770553,-1.7740428879 C,0,-0.4348254089,0.7771707101,-0.7606522645 H,0,-0.3392856641,1.1884314495,-1.7732083217 H,0,0.7141146238,2.3877995578,0.1504857257 H,0,0.7143338107,-2.3878069234,0.1487860145 C,0,2.0390933737,0.7782979491,-0.5570247149 H,0,2.1038382767,1.1692075788,-1.580446464 H,0,2.903855589,1.1698884916,-0.0129854623 C,0,2.0391627927,-0.7776808823,-0.5575824412 H,0,2.103937589,-1.1678505383,-1.5812846919 H,0,2.9039629694,-1.169584204,-0.0138288414 O,0,-1.7231463589,-1.1437830446,-0.2756032609 O,0,-1.7232531543,1.1438685527,-0.2748315347 C,0,-2.3434725316,-0.0001720675,0.2770514393 H,0,-3.4026593559,-0.000122808,-0.0075570276 H,0,-2.2468983958,-0.0005391469,1.3725470007 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) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8343 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2598 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) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3557 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7502 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) 113.7508 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 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) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 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) -57.1266 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.749 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8245 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9497 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2908 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.217 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8128 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0763 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8499 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8201 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0063 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0675 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0973 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7005 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.372 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9379 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.971 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3906 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7877 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5408 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1493 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0753 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.876 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7488 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.216 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2897 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8141 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8491 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0772 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8191 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0685 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0052 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0985 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3724 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9375 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7008 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7007 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3908 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9708 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5404 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1497 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.788 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0007 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4952 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4594 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.497 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0443 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4574 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0466 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0013 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8096 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1236 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8619 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8076 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.864 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1257 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8794 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5734 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8799 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.547 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5728 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5475 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4764 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4498 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5674 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4509 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5664 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 0.628078 -0.669858 1.486932 2 6 0 0.733246 -1.294546 0.115112 3 6 0 0.733127 1.294565 0.116034 4 6 0 0.628015 0.668890 1.487409 5 1 0 0.558503 -1.278570 2.384394 6 1 0 0.558383 1.276957 2.385303 7 6 0 -0.434760 -0.776635 -0.761196 8 1 0 -0.339204 -1.187177 -1.774043 9 6 0 -0.434825 0.777171 -0.760652 10 1 0 -0.339286 1.188431 -1.773208 11 1 0 0.714115 2.387800 0.150486 12 1 0 0.714334 -2.387807 0.148786 13 6 0 2.039093 0.778298 -0.557025 14 1 0 2.103838 1.169208 -1.580446 15 1 0 2.903856 1.169888 -0.012985 16 6 0 2.039163 -0.777681 -0.557582 17 1 0 2.103938 -1.167851 -1.581285 18 1 0 2.903963 -1.169584 -0.013829 19 8 0 -1.723146 -1.143783 -0.275603 20 8 0 -1.723253 1.143869 -0.274832 21 6 0 -2.343473 -0.000172 0.277051 22 1 0 -3.402659 -0.000123 -0.007557 23 1 0 -2.246898 -0.000539 1.372547 --------------------------------------------------------------------- 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 3.434672 2.276056 1.086650 2.555527 7 C 2.488998 1.549318 2.534435 2.876675 3.336652 8 H 3.440525 2.174990 3.298685 3.875251 4.255212 9 C 2.876681 2.534436 1.549318 2.489002 3.886398 10 H 3.875248 3.298675 2.174987 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882627 14 H 3.868959 3.289912 2.184630 3.440946 4.909138 15 H 3.288402 3.286547 2.178131 2.771576 4.152476 16 C 2.486529 1.557269 2.540411 2.875047 3.331436 17 H 3.440947 2.184630 3.289909 3.868959 4.257609 18 H 2.771581 2.178131 3.286552 3.288411 3.356267 19 O 2.976473 2.491837 3.483130 3.452819 3.507089 20 O 3.452850 3.483147 2.491844 2.976501 4.259824 21 C 3.277561 3.341830 3.341816 3.277552 3.807448 22 H 4.350734 4.335469 4.335461 4.350728 4.800694 23 H 2.954075 3.483799 3.483772 2.954057 3.244607 6 7 8 9 10 6 H 0.000000 7 C 3.886391 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194490 2.178155 2.499747 12 H 4.296141 2.178155 2.499745 3.487797 4.194479 13 C 3.331435 2.929070 3.316704 2.482285 2.702591 14 H 4.257607 3.301811 3.399777 2.696399 2.450792 15 H 3.356262 3.936385 4.378872 3.443839 3.690080 16 C 3.882631 2.482288 2.702608 2.929064 3.316679 17 H 4.909139 2.696401 2.450810 3.301797 3.399741 18 H 4.152487 3.443841 3.690094 3.936383 4.378849 19 O 4.259787 1.424969 2.040221 2.363283 3.097921 20 O 3.507120 2.363282 3.097903 1.424968 2.040217 21 C 3.807433 2.307388 3.103717 2.307385 3.103725 22 H 4.800684 3.159014 3.730191 3.159015 3.730207 23 H 3.244576 2.905001 3.866321 2.904992 3.866318 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 4.192054 1.097449 0.000000 15 H 2.510975 4.180595 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192050 2.532279 2.200183 2.337058 2.926509 18 H 4.180600 2.510973 2.199388 2.926506 2.339473 19 O 4.312061 2.769298 4.234152 4.658149 5.179883 20 O 2.769300 4.312078 3.790584 4.043748 4.634585 21 C 3.881658 3.881679 4.528640 4.959468 5.384015 22 H 4.761825 4.761839 5.524539 5.844898 6.414132 23 H 3.995647 3.995689 4.764405 5.386779 5.460757 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 3.790582 4.043755 4.634580 0.000000 20 O 4.234156 4.658138 5.179895 2.287652 0.000000 21 C 4.528645 4.959470 5.384024 1.413534 1.413533 22 H 5.524541 5.844897 6.414138 2.049530 2.049526 23 H 4.764417 5.386790 5.460776 2.073095 2.073097 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 0.632222 -0.669400 1.479890 2 6 0 0.731382 -1.294557 0.107835 3 6 0 0.731368 1.294554 0.107880 4 6 0 0.632213 0.669349 1.479913 5 1 0 0.566538 -1.277805 2.377852 6 1 0 0.566522 1.277722 2.377896 7 6 0 -0.440414 -0.776895 -0.763546 8 1 0 -0.349293 -1.187784 -1.776661 9 6 0 -0.440416 0.776911 -0.763529 10 1 0 -0.349277 1.187825 -1.776631 11 1 0 0.712549 2.387802 0.142044 12 1 0 0.712574 -2.387805 0.141962 13 6 0 2.034367 0.778006 -0.570692 14 1 0 2.094663 1.168566 -1.594519 15 1 0 2.901509 1.169746 -0.030562 16 6 0 2.034373 -0.777973 -0.570723 17 1 0 2.094667 -1.168492 -1.594566 18 1 0 2.901521 -1.169727 -0.030613 19 8 0 -1.726685 -1.143826 -0.272215 20 8 0 -1.726699 1.143826 -0.272218 21 6 0 -2.344550 -0.000003 0.282752 22 1 0 -3.404968 -0.000007 0.002766 23 1 0 -2.243200 -0.000002 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194726455002 -1.264982076240 2.796586123496 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 1.194726455002 -1.264982076240 2.796586123496 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 1.194726455002 -1.264982076240 2.796586123496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194726455002 -1.264982076240 2.796586123496 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382111683408 -2.446357392245 0.203779246037 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 1.382111683408 -2.446357392245 0.203779246037 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 1.382111683408 -2.446357392245 0.203779246037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382111683408 -2.446357392245 0.203779246037 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382085974739 2.446352756505 0.203863779809 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 1.382085974739 2.446352756505 0.203863779809 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 1.382085974739 2.446352756505 0.203863779809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382085974739 2.446352756505 0.203863779809 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194709993221 1.264886484977 2.796629476667 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 1.194709993221 1.264886484977 2.796629476667 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 1.194709993221 1.264886484977 2.796629476667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194709993221 1.264886484977 2.796629476667 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070601535974 -2.414700659006 4.493489389231 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 1.070601535974 -2.414700659006 4.493489389231 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070571094461 2.414545480815 4.493572259708 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 1.070571094461 2.414545480815 4.493572259708 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.832262416846 -1.468119026809 -1.442893545609 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 -0.832262416846 -1.468119026809 -1.442893545609 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 -0.832262416846 -1.468119026809 -1.442893545609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.832262416846 -1.468119026809 -1.442893545609 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.660067414095 -2.244586714885 -3.357402099781 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 -0.660067414095 -2.244586714885 -3.357402099781 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.832266388112 1.468148672024 -1.442860182966 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 -0.832266388112 1.468148672024 -1.442860182966 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 -0.832266388112 1.468148672024 -1.442860182966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.832266388112 1.468148672024 -1.442860182966 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.660038364269 2.244663037264 -3.357346374023 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 -0.660038364269 2.244663037264 -3.357346374023 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346523344777 4.512290943570 0.268424038076 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 1.346523344777 4.512290943570 0.268424038076 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346569300984 -4.512298003908 0.268269965092 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 1.346569300984 -4.512298003908 0.268269965092 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.844396352170 1.470218824192 -1.078452379158 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 3.844396352170 1.470218824192 -1.078452379158 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 3.844396352170 1.470218824192 -1.078452379158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.844396352170 1.470218824192 -1.078452379158 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.958340055716 2.208270580188 -3.013204730131 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 3.958340055716 2.208270580188 -3.013204730131 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.483057172240 2.210499484520 -0.057754601069 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 5.483057172240 2.210499484520 -0.057754601069 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.844407521017 -1.470155226921 -1.078509988450 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 3.844407521017 -1.470155226921 -1.078509988450 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 3.844407521017 -1.470155226921 -1.078509988450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.844407521017 -1.470155226921 -1.078509988450 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.958347465448 -2.208129504894 -3.013292220923 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 3.958347465448 -2.208129504894 -3.013292220923 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483079606648 -2.210463496363 -0.057850345746 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 5.483079606648 -2.210463496363 -0.057850345746 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262962084779 -2.161517858577 -0.514411106331 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 -3.262962084779 -2.161517858577 -0.514411106331 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 -3.262962084779 -2.161517858577 -0.514411106331 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262962084779 -2.161517858577 -0.514411106331 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262987848152 2.161517398364 -0.514417568357 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 -3.262987848152 2.161517398364 -0.514417568357 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 -3.262987848152 2.161517398364 -0.514417568357 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262987848152 2.161517398364 -0.514417568357 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430558127504 -0.000004789865 0.534324470465 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 -4.430558127504 -0.000004789865 0.534324470465 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 -4.430558127504 -0.000004789865 0.534324470465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430558127504 -0.000004789865 0.534324470465 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434457636326 -0.000012430527 0.005226512307 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 -6.434457636326 -0.000012430527 0.005226512307 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239032980691 -0.000004388777 2.603695603018 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 -4.239032980691 -0.000004388777 2.603695603018 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 674.9066191602 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd.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=0.54D-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= 2.13D-14 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 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -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 -0.00003 -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 -0.00015 0.00031 0.00020 -0.00182 -0.00268 23 3PY 0.00003 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00004 -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 -0.00001 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 32 2S 0.00006 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 -0.00002 -0.00110 0.00327 -0.00560 37 3PX 0.00020 0.00028 0.00020 -0.00182 0.00267 38 3PY 0.00006 0.00016 0.00067 -0.00047 0.00144 39 3PZ -0.00008 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 -0.00001 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 -0.00012 0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 48 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 49 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 50 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 51 3S -0.00007 0.00025 0.00091 0.00003 -0.00294 52 3PX 0.00002 -0.00003 -0.00005 0.00001 0.00009 53 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 54 3PZ 0.00000 -0.00019 -0.00044 -0.00042 0.00107 55 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 56 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 57 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 58 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 59 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00001 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 C 1S -0.00001 0.00000 -0.00018 0.70187 0.70291 66 2S -0.00010 0.00018 -0.00039 0.03512 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-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 0.05862 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 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 0.20268 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 0.42258 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 4.941695 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082382 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082385 0.360506 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360506 4.941699 -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 -0.026688 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 -0.028432 -0.048107 0.343218 -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 0.001423 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026688 0.005960 -0.028432 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 0.343218 -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 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 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 -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 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 0.001236 -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 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -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 0.001423 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 -0.036361 -0.059602 0.003252 0.001236 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -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 -0.049625 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 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113995 2 C -0.147983 3 C -0.147984 4 C -0.114000 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 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017082 2 C -0.016118 3 C -0.016119 4 C 0.017078 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 -0.035099 2 C 0.049087 3 C 0.049083 4 C -0.035103 5 H 0.011830 6 H 0.011831 7 C 0.434933 8 H -0.070863 9 C 0.434935 10 H -0.070860 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 -0.688288 20 O -0.688288 21 C 0.839485 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 -0.023269 2 C 0.005904 3 C 0.005900 4 C -0.023272 7 C 0.364070 9 C 0.364075 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 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= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0003 XXXZ= -5.4137 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066191602D+02 E-N=-2.515053767705D+03 KE= 4.960199759557D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025869 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418576 34 O -0.348714 1.567188 35 O -0.344939 1.574099 36 O -0.325571 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261941 1.612203 40 O -0.257652 2.138166 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036993 48 V 0.145294 1.227533 49 V 0.145501 1.326050 50 V 0.161939 1.279272 51 V 0.163583 1.437120 52 V 0.165199 1.462195 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720919 57 V 0.211609 1.642428 58 V 0.224739 1.678893 59 V 0.228396 1.345005 60 V 0.238405 2.262704 61 V 0.239835 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908814 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084137 67 V 0.414580 2.306844 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955142 71 V 0.535601 1.884544 72 V 0.540798 2.627003 73 V 0.559943 2.117044 74 V 0.564685 2.336902 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275310 78 V 0.616797 2.488705 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 0.686550 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570425 92 V 0.841881 2.706110 93 V 0.854249 2.520599 94 V 0.856024 2.398275 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396607 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604105 109 V 1.108403 2.749576 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769838 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566465 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075325 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147532 136 V 1.878027 3.566522 137 V 1.928308 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421994 140 V 1.999321 3.447026 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043207 3.410282 144 V 2.045763 3.629239 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626201 149 V 2.218586 3.817083 150 V 2.222345 3.630896 151 V 2.245368 3.718413 152 V 2.250941 3.954272 153 V 2.282064 3.635577 154 V 2.285167 3.656073 155 V 2.310644 3.676156 156 V 2.364173 3.797313 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967509 163 V 2.546862 4.033788 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105370 179 V 4.028668 10.807893 180 V 4.182259 10.211087 181 V 4.204135 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691717 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199759557D+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 --- -5.8840 -0.0008 -0.0006 -0.0006 8.7556 9.7010 Low frequencies --- 82.0108 179.8667 221.6559 Diagonal vibrational polarizability: 11.8387453 3.6652709 7.4612350 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 -- 82.0107 179.8621 221.6555 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1525 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 -- 223.0780 340.8099 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 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 -0.04 -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 482.8098 568.3996 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 -- 641.3394 652.8397 733.9140 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7867 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 791.6757 812.5853 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8486 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 -- 834.7069 859.3931 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 6 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 7 6 0.00 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 -- 916.2203 959.8044 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2332 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 -- 997.5423 999.6206 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1177 9.9722 3.6476 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 1050.6208 1055.8823 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1450 8.9830 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 -- 1108.7005 1114.8395 1140.4488 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0133 0.1834 165.7561 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 -- 1152.8560 1175.9757 1195.8858 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4139 112.9477 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 -- 1212.2295 1223.0183 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 -- 1271.8317 1284.1749 1326.5219 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.04 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 -- 1344.2453 1357.9294 1359.2494 Red. masses -- 1.3238 1.2299 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 -- 1369.1234 1377.1700 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 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 -- 1429.9337 1457.1118 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.04 -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 -- 1536.8576 1580.6855 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 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 -- 3017.0868 3042.4288 3046.0019 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7856 1.1417 32.8136 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 -- 3055.9045 3061.7871 3075.8349 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0153 102.5497 88.4847 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 -- 3093.4880 3098.4034 3099.9987 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4490 68.3984 10.5904 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 -- 3113.2461 3185.5561 3207.7022 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 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 -- 884.378811552.736131703.80695 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 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= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150374D-76 -76.822826 -176.891094 Total V=0 0.147909D+16 15.169995 34.930205 Vib (Bot) 0.372538D-90 -90.428830 -208.220076 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111675D+01 0.047955 0.110419 Vib (Bot) 3 0.891772D+00 -0.049746 -0.114545 Vib (Bot) 4 0.885552D+00 -0.052786 -0.121544 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366430D+02 1.563991 3.601223 Vib (V=0) 1 0.305970D+01 0.485679 1.118316 Vib (V=0) 2 0.172357D+01 0.236429 0.544397 Vib (V=0) 3 0.152238D+01 0.182522 0.420274 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 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 -0.000001189 0.000043509 0.000021147 2 6 -0.000002250 -0.000024075 -0.000058428 3 6 -0.000002159 0.000024237 -0.000058758 4 6 -0.000001262 -0.000043738 0.000021217 5 1 -0.000001159 -0.000010945 0.000005458 6 1 -0.000001149 0.000011019 0.000005521 7 6 0.000055759 0.000081831 -0.000014111 8 1 0.000008434 0.000006809 0.000005196 9 6 0.000055923 -0.000081943 -0.000014570 10 1 0.000008364 -0.000006954 0.000005087 11 1 -0.000002382 -0.000015189 0.000005299 12 1 -0.000002358 0.000015229 0.000005283 13 6 0.000011570 0.000031920 0.000011166 14 1 -0.000003094 -0.000002654 0.000004442 15 1 -0.000009758 -0.000003207 -0.000003591 16 6 0.000011625 -0.000031837 0.000011028 17 1 -0.000003124 0.000002635 0.000004463 18 1 -0.000009760 0.000003225 -0.000003613 19 8 -0.000045448 0.000012188 0.000043258 20 8 -0.000045208 -0.000011919 0.000043910 21 6 0.000004609 -0.000000091 -0.000061404 22 1 -0.000015865 -0.000000134 0.000024667 23 1 -0.000010117 0.000000084 -0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081943 RMS 0.000026852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066575 RMS 0.000011593 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= 64.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014963 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 -0.00002 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 -0.00010 -0.00010 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 0.00003 0.00003 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 -0.00010 -0.00010 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 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 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 1.88557 -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 0.00007 0.00007 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 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 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94627 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09632 D14 -1.03108 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D15 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D19 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D20 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16829 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 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99705 -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 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D37 1.09631 0.00000 0.00000 0.00001 0.00001 1.09633 D38 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D39 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D40 -1.06149 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D42 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D43 3.12586 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 0.95478 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 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12049 0.00000 0.00000 0.00002 0.00002 2.12052 D55 -2.13732 0.00000 0.00000 0.00008 0.00008 -2.13724 D56 -2.12052 0.00000 0.00000 0.00001 0.00001 -2.12052 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 2.02535 0.00000 0.00000 0.00007 0.00007 2.02542 D59 2.13729 0.00000 0.00000 -0.00004 -0.00004 2.13724 D60 -2.02540 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.86418 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -2.30599 0.00001 0.00000 0.00037 0.00037 -2.30562 D64 -0.22448 0.00000 0.00000 0.00038 0.00038 -0.22410 D65 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D66 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D67 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30563 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10974 0.00000 0.00000 -0.00003 -0.00003 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 2.06903 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10439 0.00000 0.00000 0.00002 0.00002 2.10441 D75 -2.06905 0.00000 0.00000 -0.00002 -0.00002 -2.06907 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 2.43386 0.00001 0.00000 -0.00035 -0.00035 2.43351 D79 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -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 0.001268 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.071882D-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) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -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) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7502 -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) 113.7508 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -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) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -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) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2908 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.217 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8128 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0763 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8499 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8201 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0063 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0675 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0973 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7005 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.372 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9379 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7877 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5408 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1493 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0753 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.216 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2897 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8141 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8491 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0772 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8191 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0685 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0985 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3724 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9375 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7008 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7007 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3908 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9708 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5404 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1497 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4952 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4594 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.497 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0443 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4574 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0466 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8096 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1236 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8619 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8076 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.864 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1257 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8794 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5734 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8799 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.547 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5728 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5475 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4764 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4498 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5674 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4509 -DE/DX = 0.0 ! ! 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:32:21 2017.