Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. 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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60059 0.67031 1.46993 C -0.72383 1.30234 0.09923 C -0.72425 -1.3024 0.09854 C -0.60051 -0.67112 1.46951 H -0.52247 1.309 2.33506 H -0.52259 -1.31029 2.33434 C 0.91961 0.95202 -1.18718 H 0.8966 1.40656 -2.19531 C 0.91948 -0.60656 -1.18752 H 0.89684 -1.06057 -2.19584 H -0.70695 -2.40846 0.14376 H -0.7071 2.4084 0.14516 C -2.04041 -0.77304 -0.53673 H -2.15638 -1.16472 -1.56106 H -2.90199 -1.15584 0.03852 C -2.0403 0.77353 -0.53611 H -2.15681 1.16612 -1.55998 H -2.90151 1.15602 0.04009 O 2.21444 1.3246 -0.66786 O 2.21403 -0.97966 -0.66762 C 2.81792 0.17241 -0.05021 H 3.88024 0.17231 -0.32808 H 2.60111 0.17277 1.02716 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 9 F B 2 7 F 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) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 2.1162 Frozen ! ! R5 R(2,12) 1.1071 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) 2.2 Frozen ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5586 estimate D2E/DX2 ! ! R14 R(7,19) 1.444 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) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 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) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0981 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6489 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0075 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3436 estimate D2E/DX2 ! ! A4 A(1,2,7) 114.7021 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2194 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2699 estimate D2E/DX2 ! ! A7 A(7,2,12) 100.3034 estimate D2E/DX2 ! ! A8 A(7,2,16) 110.6664 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.6914 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.6522 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2219 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2906 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.1589 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.6197 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7261 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6538 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3385 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0077 estimate D2E/DX2 ! ! A19 A(2,7,8) 118.0248 estimate D2E/DX2 ! ! A20 A(2,7,9) 99.5327 estimate D2E/DX2 ! ! A21 A(2,7,19) 115.7882 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2509 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9105 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9616 estimate D2E/DX2 ! ! A25 A(3,9,7) 108.4348 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.8172 estimate D2E/DX2 ! ! A27 A(3,9,20) 112.1857 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2479 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9641 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9162 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3471 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2469 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8972 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1805 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.828 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2706 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9022 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.356 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2271 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8319 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2702 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1824 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8828 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.883 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2929 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2774 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7301 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2886 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7486 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0361 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -65.6791 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2929 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6756 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 114.2952 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.6814 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.35 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0243 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.991 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9965 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0188 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.738 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 57.1239 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -54.7076 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.2945 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.5675 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 65.7359 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 59.7446 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -64.3935 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -176.225 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7644 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2939 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3326 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 71.0382 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -51.4913 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -167.8648 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1212 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3493 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0242 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 57.7796 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -122.2345 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2691 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.745 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6401 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3458 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -54.1374 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2811 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.3223 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4499 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.9686 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.9903 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.7086 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -65.8729 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.1683 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.249 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3732 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7335 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 59.8297 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 176.2075 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -62.6857 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.355 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0227 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1295 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.006 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7657 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.0667 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7346 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0251 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1927 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1048 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1355 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0321 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 93.7957 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1135 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8368 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -102.7642 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.7839 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.061 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0169 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2645 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4515 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2136 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.034 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.318 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.5068 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2456 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0384 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.326 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.8555 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.2819 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.3031 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.8249 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.2926 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.919608 0.952021 -1.187176 8 1 0 0.896602 1.406561 -2.195315 9 6 0 0.919481 -0.606556 -1.187519 10 1 0 0.896843 -1.060573 -2.195840 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 2.214441 1.324596 -0.667864 20 8 0 2.214027 -0.979656 -0.667620 21 6 0 2.817917 0.172410 -0.050215 22 1 0 3.880235 0.172314 -0.328081 23 1 0 2.601112 0.172768 1.027164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514426 0.000000 3 C 2.405747 2.604742 0.000000 4 C 1.341437 2.405711 1.514391 0.000000 5 H 1.078177 2.244892 3.444148 2.162443 0.000000 6 H 2.162426 3.444139 2.244892 1.078213 2.619293 7 C 3.074180 2.116235 3.072092 3.464581 3.822716 8 H 4.027118 2.810976 3.902230 4.470910 4.748428 9 C 3.317085 2.828442 2.200000 3.061752 4.261118 10 H 4.321592 3.671142 2.819680 3.978505 5.306445 11 H 3.353934 3.711106 1.107118 2.187980 4.319178 12 H 2.187995 1.107136 3.711130 3.353912 2.457325 13 C 2.860606 2.538706 1.554372 2.471581 3.858266 14 H 3.869721 3.300777 2.196407 3.442194 4.895782 15 H 3.268060 3.284918 2.183484 2.753085 4.124516 16 C 2.471357 1.554467 2.538551 2.860508 3.291521 17 H 3.442092 2.196572 3.300979 3.869793 4.226439 18 H 2.752199 2.183385 3.284463 3.267461 3.309096 19 O 3.594809 3.036836 4.015520 4.058965 4.063061 20 O 3.900460 3.798234 3.053629 3.547410 4.662878 21 C 3.774246 3.720627 3.839813 3.834937 4.259054 22 H 4.853724 4.759936 4.853668 4.900998 5.269551 23 H 3.270241 3.632115 3.754534 3.340389 3.571886 6 7 8 9 10 6 H 0.000000 7 C 4.427084 0.000000 8 H 5.469294 1.106110 0.000000 9 C 3.870181 1.558577 2.251403 0.000000 10 H 4.753911 2.251323 2.467134 1.106054 0.000000 11 H 2.457352 3.963570 4.753632 2.768469 3.140488 12 H 4.319171 2.557797 3.008877 3.675832 4.481814 13 C 3.291730 3.487210 4.015919 3.035163 3.385674 14 H 4.226652 3.752610 4.041591 3.148333 3.120251 15 H 3.310012 4.533208 5.097564 4.050739 4.408234 16 C 3.858137 3.035918 3.432067 3.330057 3.839982 17 H 4.895813 3.106306 3.128060 3.569963 3.832393 18 H 4.123780 4.018545 4.414228 4.383337 4.933571 19 O 4.842232 1.443984 2.019040 2.382501 3.124069 20 O 4.075556 2.382611 3.124659 1.444073 2.019153 21 C 4.363886 2.346071 3.133055 2.346126 3.132807 22 H 5.354576 3.179827 3.729879 3.179833 3.729499 23 H 3.696715 2.887558 3.848632 2.887914 3.848820 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.217164 3.516279 0.000000 14 H 2.560110 4.216484 1.102772 0.000000 15 H 2.529494 4.187203 1.104425 1.764836 0.000000 16 C 3.516407 2.216824 1.546570 2.195638 2.189787 17 H 4.216921 2.559762 2.195655 2.330837 2.915812 18 H 4.187168 2.528812 2.189858 2.916286 2.311863 19 O 4.809254 3.220410 4.745635 5.108675 5.729690 20 O 3.351402 4.546703 4.261466 4.464632 5.167520 21 C 4.373004 4.178944 4.973324 5.367886 5.872768 22 H 5.284434 5.125201 5.999276 6.304650 6.920759 23 H 4.287933 4.089042 4.988395 5.578665 5.746887 16 17 18 19 20 16 C 0.000000 17 H 1.102731 0.000000 18 H 1.104525 1.764905 0.000000 19 O 4.292300 4.464166 5.167449 0.000000 20 O 4.603287 4.950235 5.588440 2.304252 0.000000 21 C 4.919318 5.292892 5.804089 1.439863 1.439836 22 H 5.954616 6.241080 6.862598 2.053795 2.053916 23 H 4.934310 5.506163 5.676260 2.085508 2.085715 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.098977 1.863557 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 -1.067990 0.457921 1.549659 2 6 0 -0.899520 1.261432 0.277072 3 6 0 -1.079394 -1.312566 -0.079102 4 6 0 -1.160322 -0.867701 1.366210 5 1 0 -1.102456 0.976147 2.494497 6 1 0 -1.283035 -1.612254 2.136357 7 6 0 0.919865 0.921695 -0.749021 8 1 0 1.109440 1.496271 -1.674982 9 6 0 0.812345 -0.618506 -0.962054 10 1 0 0.939673 -0.941818 -2.012107 11 1 0 -1.146778 -2.412740 -0.182961 12 1 0 -0.815082 2.347334 0.475658 13 6 0 -2.220594 -0.590959 -0.849179 14 1 0 -2.177686 -0.842146 -1.922105 15 1 0 -3.195677 -0.960526 -0.485328 16 6 0 -2.113964 0.937342 -0.637509 17 1 0 -2.017597 1.461197 -1.603068 18 1 0 -3.036095 1.323922 -0.168249 19 8 0 2.123116 1.107558 0.027336 20 8 0 1.963798 -1.169597 -0.286923 21 6 0 2.525131 -0.161989 0.574913 22 1 0 3.617483 -0.225603 0.482995 23 1 0 2.119158 -0.273473 1.590052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9238992 0.8963556 0.8505316 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7893298720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.670015855271E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13727 -1.07061 -1.04146 -0.95041 -0.94082 Alpha occ. eigenvalues -- -0.91337 -0.84019 -0.78163 -0.76223 -0.75900 Alpha occ. eigenvalues -- -0.64214 -0.62778 -0.61581 -0.60915 -0.58216 Alpha occ. eigenvalues -- -0.55272 -0.52861 -0.51674 -0.50680 -0.49258 Alpha occ. eigenvalues -- -0.48629 -0.47899 -0.45645 -0.44560 -0.43865 Alpha occ. eigenvalues -- -0.41807 -0.41163 -0.38763 -0.32474 -0.31723 Alpha virt. eigenvalues -- 0.00563 0.01389 0.05884 0.07400 0.08809 Alpha virt. eigenvalues -- 0.12308 0.13867 0.13962 0.14270 0.15840 Alpha virt. eigenvalues -- 0.15946 0.16718 0.17552 0.18940 0.19413 Alpha virt. eigenvalues -- 0.19689 0.20003 0.20882 0.21031 0.21191 Alpha virt. eigenvalues -- 0.21680 0.22698 0.22738 0.22765 0.22940 Alpha virt. eigenvalues -- 0.23260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175948 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.054341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853736 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855025 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.963867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.954372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880459 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883149 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.280651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865586 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859954 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.276527 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866086 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858937 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.451815 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.452464 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.793287 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.863286 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.880246 Mulliken charges: 1 1 C -0.175948 2 C -0.050019 3 C -0.054341 4 C -0.169158 5 H 0.146264 6 H 0.144975 7 C 0.036133 8 H 0.149009 9 C 0.045628 10 H 0.139905 11 H 0.119541 12 H 0.116851 13 C -0.280651 14 H 0.134414 15 H 0.140046 16 C -0.276527 17 H 0.133914 18 H 0.141063 19 O -0.451815 20 O -0.452464 21 C 0.206713 22 H 0.136714 23 H 0.119754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029683 2 C 0.066833 3 C 0.065200 4 C -0.024183 7 C 0.185142 9 C 0.185533 13 C -0.006192 16 C -0.001551 19 O -0.451815 20 O -0.452464 21 C 0.463180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1405 Y= 0.1441 Z= -0.2493 Tot= 2.1598 N-N= 3.697893298720D+02 E-N=-6.644041399798D+02 KE=-3.696700880521D+01 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 0.013564276 0.007351411 -0.031265657 2 6 0.021526133 0.010044225 -0.012464214 3 6 0.014488479 0.014218437 -0.006572051 4 6 0.011443038 -0.008520979 -0.031544156 5 1 0.001141385 0.000546916 -0.000510987 6 1 0.001311045 -0.000408149 -0.000208176 7 6 -0.034174758 -0.041947618 0.042043920 8 1 -0.014456052 0.005347290 0.017202959 9 6 -0.020356667 0.016453570 0.030561157 10 1 -0.013539077 -0.005182818 0.016193491 11 1 0.012076136 0.011064357 -0.010279800 12 1 0.006654159 -0.008618541 -0.006116089 13 6 0.026508836 0.001903998 -0.004487364 14 1 0.000992436 0.000323159 0.000059028 15 1 0.001202435 -0.000885793 0.000777082 16 6 0.027367923 -0.002789391 -0.005525446 17 1 0.000857991 -0.000369585 0.000001538 18 1 0.001561268 0.000944432 0.000938276 19 8 -0.028056957 0.000052244 -0.000525701 20 8 -0.026982852 0.000853077 -0.001317296 21 6 -0.002946782 -0.000389004 0.002952509 22 1 0.000003235 0.000077600 0.000013452 23 1 -0.000185631 -0.000068838 0.000073525 ------------------------------------------------------------------- Cartesian Forces: Max 0.042043920 RMS 0.014497058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090056704 RMS 0.012667350 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 --- 0.00357 0.00583 0.01207 0.01319 0.01662 Eigenvalues --- 0.01927 0.01933 0.02820 0.03124 0.03504 Eigenvalues --- 0.04092 0.04465 0.04655 0.04834 0.04958 Eigenvalues --- 0.04993 0.05190 0.05779 0.06236 0.06807 Eigenvalues --- 0.07432 0.07801 0.07844 0.07847 0.08037 Eigenvalues --- 0.08325 0.09330 0.10002 0.10151 0.10384 Eigenvalues --- 0.11377 0.11800 0.12846 0.16000 0.16000 Eigenvalues --- 0.17059 0.18621 0.20053 0.24094 0.25513 Eigenvalues --- 0.25690 0.27428 0.28059 0.30137 0.32905 Eigenvalues --- 0.32907 0.33015 0.33021 0.33187 0.33197 Eigenvalues --- 0.33377 0.33382 0.33796 0.33898 0.35796 Eigenvalues --- 0.35981 0.36211 0.36216 0.39006 0.39099 Eigenvalues --- 0.512741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.49067823D-02 EMin= 3.57209943D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.05965715 RMS(Int)= 0.00190917 Iteration 2 RMS(Cart)= 0.00218188 RMS(Int)= 0.00113012 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00113012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113012 Iteration 1 RMS(Cart)= 0.00009394 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00003599 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003644 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 -0.02931 0.00000 -0.06764 -0.06692 2.79493 R2 2.53495 0.00579 0.00000 0.00858 0.00954 2.54449 R3 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 3.99910 -0.09006 0.00000 0.00000 0.00000 3.99910 R5 2.09218 -0.00876 0.00000 -0.01962 -0.01962 2.07256 R6 2.93752 -0.02391 0.00000 -0.06003 -0.05951 2.87801 R7 2.86178 -0.02814 0.00000 -0.06729 -0.06717 2.79461 R8 4.15740 -0.08723 0.00000 0.00000 0.00000 4.15740 R9 2.09215 -0.01128 0.00000 -0.02527 -0.02527 2.06688 R10 2.93734 -0.02269 0.00000 -0.05964 -0.05996 2.87737 R11 2.03753 0.00017 0.00000 0.00035 0.00035 2.03788 R12 2.09025 -0.01318 0.00000 -0.02943 -0.02943 2.06081 R13 2.94528 -0.02916 0.00000 -0.09402 -0.09476 2.85053 R14 2.72873 -0.02460 0.00000 -0.04995 -0.04996 2.67877 R15 2.09014 -0.01236 0.00000 -0.02759 -0.02759 2.06255 R16 2.72890 -0.02535 0.00000 -0.04997 -0.04969 2.67921 R17 2.08394 -0.00027 0.00000 -0.00061 -0.00061 2.08333 R18 2.08706 -0.00023 0.00000 -0.00050 -0.00050 2.08656 R19 2.92259 -0.00242 0.00000 -0.00168 -0.00141 2.92118 R20 2.08386 -0.00022 0.00000 -0.00049 -0.00049 2.08336 R21 2.08725 -0.00040 0.00000 -0.00089 -0.00089 2.08636 R22 2.72095 -0.00291 0.00000 0.00042 -0.00002 2.72092 R23 2.72090 -0.00325 0.00000 -0.00038 -0.00072 2.72018 R24 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 R25 2.07677 0.00011 0.00000 0.00024 0.00024 2.07700 A1 2.00100 -0.00051 0.00000 0.01893 0.01879 2.01979 A2 2.07707 -0.00044 0.00000 -0.01230 -0.01223 2.06484 A3 2.20511 0.00095 0.00000 -0.00663 -0.00656 2.19855 A4 2.00193 -0.01263 0.00000 -0.07102 -0.06974 1.93219 A5 1.95860 0.00228 0.00000 0.03639 0.03393 1.99252 A6 1.87221 0.01461 0.00000 0.05913 0.05356 1.92577 A7 1.75062 0.00419 0.00000 -0.00161 -0.00068 1.74994 A8 1.93149 -0.01193 0.00000 -0.06509 -0.06364 1.86786 A9 1.94938 0.00212 0.00000 0.03720 0.03478 1.98416 A10 1.91379 -0.01002 0.00000 -0.05257 -0.05133 1.86246 A11 1.95864 0.00353 0.00000 0.04060 0.03704 1.99568 A12 1.87257 0.01254 0.00000 0.05627 0.05200 1.92457 A13 1.90518 -0.00102 0.00000 -0.04194 -0.04113 1.86405 A14 1.86086 -0.00955 0.00000 -0.05000 -0.04831 1.81256 A15 1.94999 0.00369 0.00000 0.04268 0.03929 1.98928 A16 2.00109 0.00089 0.00000 0.02038 0.01967 2.02075 A17 2.20502 -0.00006 0.00000 -0.00860 -0.00824 2.19678 A18 2.07708 -0.00083 0.00000 -0.01178 -0.01142 2.06565 A19 2.05992 -0.01009 0.00000 -0.07124 -0.07220 1.98772 A20 1.73717 0.01123 0.00000 0.04074 0.04136 1.77853 A21 2.02089 -0.01255 0.00000 -0.05843 -0.05954 1.96134 A22 1.99405 0.00133 0.00000 0.03855 0.03913 2.03318 A23 1.81358 0.00769 0.00000 0.04166 0.03743 1.85101 A24 1.83192 0.00335 0.00000 0.01775 0.01868 1.85060 A25 1.89254 0.00258 0.00000 -0.00307 -0.00432 1.88823 A26 1.96903 -0.00733 0.00000 -0.05673 -0.05551 1.91352 A27 1.95801 -0.01228 0.00000 -0.04915 -0.04883 1.90917 A28 1.99400 0.00438 0.00000 0.04860 0.04795 2.04196 A29 1.83197 0.00758 0.00000 0.02275 0.02262 1.85458 A30 1.81368 0.00551 0.00000 0.04236 0.03886 1.85254 A31 1.92592 -0.00078 0.00000 -0.00592 -0.00556 1.92036 A32 1.90672 -0.00089 0.00000 -0.01189 -0.01184 1.89488 A33 1.91807 0.00067 0.00000 0.01727 0.01650 1.93456 A34 1.85320 0.00053 0.00000 0.00315 0.00298 1.85618 A35 1.93431 0.00028 0.00000 0.00003 0.00045 1.93476 A36 1.92458 0.00015 0.00000 -0.00356 -0.00345 1.92113 A37 1.91816 -0.00028 0.00000 0.01783 0.01795 1.93611 A38 1.92608 0.00052 0.00000 -0.00392 -0.00420 1.92187 A39 1.90637 -0.00172 0.00000 -0.01498 -0.01483 1.89154 A40 1.93438 0.00007 0.00000 -0.00174 -0.00140 1.93298 A41 1.92458 0.00098 0.00000 -0.00163 -0.00197 1.92261 A42 1.85323 0.00042 0.00000 0.00348 0.00345 1.85668 A43 1.90036 -0.00204 0.00000 -0.01521 -0.01567 1.88469 A44 1.90037 -0.00421 0.00000 -0.01736 -0.01717 1.88320 A45 1.85516 -0.00509 0.00000 -0.00800 -0.00812 1.84704 A46 1.87234 0.00157 0.00000 0.00270 0.00311 1.87546 A47 1.91515 0.00070 0.00000 0.00017 -0.00018 1.91497 A48 1.87254 0.00105 0.00000 0.00264 0.00309 1.87563 A49 1.91547 0.00123 0.00000 0.00029 -0.00010 1.91537 A50 2.02521 0.00001 0.00000 0.00134 0.00134 2.02655 D1 -1.14632 0.00214 0.00000 0.00651 0.00607 -1.14025 D2 -3.12925 0.00342 0.00000 0.02974 0.03016 -3.09909 D3 1.00663 -0.01076 0.00000 -0.08082 -0.08243 0.92420 D4 1.99483 0.00322 0.00000 0.00994 0.00973 2.00456 D5 0.01189 0.00449 0.00000 0.03318 0.03382 0.04572 D6 -2.13541 -0.00968 0.00000 -0.07738 -0.07877 -2.21418 D7 -0.00042 0.00106 0.00000 0.00307 0.00263 0.00221 D8 3.14143 0.00140 0.00000 0.00475 0.00481 -3.13695 D9 -3.14153 -0.00011 0.00000 -0.00067 -0.00135 3.14030 D10 0.00033 0.00023 0.00000 0.00102 0.00082 0.00115 D11 -3.11957 0.00511 0.00000 0.02905 0.02831 -3.09126 D12 0.99700 0.00061 0.00000 -0.01041 -0.00934 0.98766 D13 -0.95483 -0.00522 0.00000 -0.03329 -0.03111 -0.98594 D14 -1.01743 0.00444 0.00000 0.03755 0.03585 -0.98158 D15 3.09914 -0.00005 0.00000 -0.00191 -0.00180 3.09734 D16 1.14731 -0.00588 0.00000 -0.02478 -0.02357 1.12374 D17 1.04274 0.00421 0.00000 0.05277 0.04982 1.09256 D18 -1.12388 -0.00028 0.00000 0.01331 0.01217 -1.11171 D19 -3.07571 -0.00611 0.00000 -0.00956 -0.00960 -3.08531 D20 -0.95582 0.00957 0.00000 0.07591 0.07760 -0.87822 D21 -3.09436 0.00933 0.00000 0.06874 0.07006 -3.02431 D22 1.15772 0.00952 0.00000 0.07557 0.07684 1.23456 D23 1.23985 -0.00402 0.00000 -0.01504 -0.01461 1.22524 D24 -0.89869 -0.00427 0.00000 -0.02220 -0.02215 -0.92084 D25 -2.92979 -0.00407 0.00000 -0.01538 -0.01537 -2.94516 D26 -3.10880 -0.00456 0.00000 -0.03339 -0.03380 3.14058 D27 1.03584 -0.00481 0.00000 -0.04055 -0.04134 0.99450 D28 -0.99526 -0.00461 0.00000 -0.03373 -0.03456 -1.02982 D29 1.00844 0.00046 0.00000 0.02004 0.02027 1.02872 D30 -2.13339 0.00015 0.00000 0.01849 0.01827 -2.11512 D31 3.12884 -0.00547 0.00000 -0.04277 -0.04331 3.08553 D32 -0.01300 -0.00578 0.00000 -0.04433 -0.04531 -0.05831 D33 -1.00601 0.01007 0.00000 0.07551 0.07700 -0.92901 D34 2.13534 0.00976 0.00000 0.07396 0.07500 2.21033 D35 -0.94488 -0.00272 0.00000 -0.00768 -0.00734 -0.95222 D36 3.11159 -0.00506 0.00000 -0.02698 -0.02594 3.08566 D37 1.07028 0.00117 0.00000 -0.00953 -0.00936 1.06092 D38 -3.09709 0.00007 0.00000 0.00345 0.00335 -3.09374 D39 0.95938 -0.00227 0.00000 -0.01584 -0.01525 0.94414 D40 -1.08193 0.00396 0.00000 0.00160 0.00133 -1.08060 D41 1.07702 0.00179 0.00000 0.00487 0.00451 1.08152 D42 -1.14970 -0.00055 0.00000 -0.01443 -0.01409 -1.16379 D43 3.09217 0.00568 0.00000 0.00302 0.00249 3.09466 D44 3.09358 -0.00885 0.00000 -0.06402 -0.06530 3.02827 D45 -1.15843 -0.00917 0.00000 -0.07059 -0.07169 -1.23013 D46 0.95528 -0.00913 0.00000 -0.07170 -0.07325 0.88203 D47 1.04423 0.00136 0.00000 -0.00579 -0.00567 1.03855 D48 3.07540 0.00104 0.00000 -0.01235 -0.01206 3.06334 D49 -1.09407 0.00108 0.00000 -0.01346 -0.01362 -1.10769 D50 -1.03594 0.00647 0.00000 0.05226 0.05308 -0.98286 D51 0.99523 0.00615 0.00000 0.04569 0.04670 1.04193 D52 3.10895 0.00618 0.00000 0.04458 0.04514 -3.12910 D53 0.00011 0.00015 0.00000 -0.00011 0.00000 0.00011 D54 2.21248 -0.00421 0.00000 -0.04148 -0.04193 2.17055 D55 -2.09556 0.00910 0.00000 0.04653 0.04711 -2.04845 D56 -2.21194 0.00406 0.00000 0.03811 0.03783 -2.17410 D57 0.00044 -0.00030 0.00000 -0.00326 -0.00410 -0.00366 D58 1.97558 0.01300 0.00000 0.08475 0.08494 2.06052 D59 2.09622 -0.00783 0.00000 -0.04118 -0.04127 2.05495 D60 -1.97459 -0.01219 0.00000 -0.08256 -0.08321 -2.05779 D61 0.00056 0.00112 0.00000 0.00545 0.00583 0.00639 D62 1.63704 0.00785 0.00000 0.02803 0.02763 1.66467 D63 -2.35818 -0.00848 0.00000 -0.07555 -0.07794 -2.43612 D64 -0.25895 -0.00201 0.00000 -0.00537 -0.00513 -0.26408 D65 -1.79357 -0.00132 0.00000 0.01153 0.01263 -1.78094 D66 0.25803 0.00000 0.00000 -0.00378 -0.00441 0.25362 D67 2.35726 0.01079 0.00000 0.08025 0.08179 2.43905 D68 0.00029 -0.00097 0.00000 -0.00277 -0.00240 -0.00211 D69 2.13392 -0.00045 0.00000 0.00322 0.00363 2.13755 D70 -2.10227 0.00072 0.00000 0.00544 0.00580 -2.09647 D71 -2.13303 -0.00063 0.00000 -0.00703 -0.00697 -2.14000 D72 0.00059 -0.00011 0.00000 -0.00104 -0.00093 -0.00034 D73 2.04759 0.00106 0.00000 0.00118 0.00124 2.04882 D74 2.10324 -0.00155 0.00000 -0.00873 -0.00877 2.09447 D75 -2.04632 -0.00103 0.00000 -0.00274 -0.00274 -2.04906 D76 0.00067 0.00014 0.00000 -0.00052 -0.00057 0.00010 D77 0.42457 0.00022 0.00000 -0.00124 -0.00218 0.42239 D78 2.42349 -0.00027 0.00000 -0.00077 -0.00107 2.42242 D79 -1.64553 0.00128 0.00000 0.00286 0.00262 -1.64291 D80 -0.42417 0.00119 0.00000 0.00575 0.00660 -0.41757 D81 -2.42295 0.00132 0.00000 0.00524 0.00548 -2.41747 D82 1.64572 -0.00022 0.00000 0.00156 0.00175 1.64747 Item Value Threshold Converged? Maximum Force 0.033684 0.000450 NO RMS Force 0.007738 0.000300 NO Maximum Displacement 0.254828 0.001800 NO RMS Displacement 0.059802 0.001200 NO Predicted change in Energy=-2.666791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528521 0.680461 1.431806 2 6 0 -0.738625 1.325159 0.117387 3 6 0 -0.730406 -1.306469 0.111411 4 6 0 -0.525863 -0.666019 1.428593 5 1 0 -0.396015 1.311908 2.295619 6 1 0 -0.391655 -1.299640 2.290832 7 6 0 0.876984 0.911936 -1.185497 8 1 0 0.799208 1.404359 -2.155415 9 6 0 0.890412 -0.596404 -1.195784 10 1 0 0.818086 -1.085878 -2.168644 11 1 0 -0.668951 -2.398381 0.126593 12 1 0 -0.694169 2.420722 0.142475 13 6 0 -1.992758 -0.766874 -0.547175 14 1 0 -2.079629 -1.158148 -1.574189 15 1 0 -2.868714 -1.148702 0.006066 16 6 0 -1.996494 0.778943 -0.545082 17 1 0 -2.084967 1.170746 -1.571777 18 1 0 -2.873669 1.156531 0.008926 19 8 0 2.124028 1.310842 -0.642182 20 8 0 2.139760 -0.985995 -0.650404 21 6 0 2.719727 0.163916 -0.007459 22 1 0 3.790557 0.172180 -0.250322 23 1 0 2.466263 0.158549 1.062005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479013 0.000000 3 C 2.394179 2.631648 0.000000 4 C 1.346486 2.393600 1.478846 0.000000 5 H 1.078173 2.205052 3.426147 2.163513 0.000000 6 H 2.162742 3.425467 2.205601 1.078398 2.611556 7 C 2.979815 2.116235 3.031005 3.360266 3.728093 8 H 3.892948 2.745328 3.850559 4.345962 4.609643 9 C 3.247765 2.840877 2.200000 2.982957 4.181679 10 H 4.230431 3.669113 2.764984 3.862978 5.210861 11 H 3.347024 3.724204 1.093745 2.171810 4.306439 12 H 2.172170 1.096751 3.727497 3.348193 2.440163 13 C 2.855719 2.528061 1.522640 2.462847 3.866834 14 H 3.849990 3.290370 2.164174 3.416589 4.889903 15 H 3.294704 3.266445 2.146707 2.783077 4.172637 16 C 2.464291 1.522975 2.526442 2.854132 3.303812 17 H 3.418247 2.165584 3.287028 3.847951 4.222468 18 H 2.784053 2.144438 3.266566 3.293833 3.375186 19 O 3.425613 2.961745 3.945379 3.901028 3.870568 20 O 3.772585 3.770416 2.986791 3.395609 4.515481 21 C 3.590183 3.650243 3.752276 3.644845 4.041028 22 H 4.662868 4.688077 4.770363 4.706678 5.030724 23 H 3.062332 3.539010 3.642609 3.125239 3.323353 6 7 8 9 10 6 H 0.000000 7 C 4.311076 0.000000 8 H 5.338433 1.090536 0.000000 9 C 3.780836 1.508434 2.220869 0.000000 10 H 4.625591 2.227399 2.490343 1.091455 0.000000 11 H 2.442961 3.881970 4.671603 2.725328 3.033489 12 H 4.306744 2.551170 2.922921 3.661267 4.463679 13 C 3.301765 3.385451 3.885326 2.960139 3.260640 14 H 4.219912 3.630136 3.897688 3.046291 2.958945 15 H 3.373241 4.438051 4.964249 3.985035 4.280865 16 C 3.865026 2.946980 3.286376 3.263314 3.746382 17 H 4.887725 2.998224 2.951893 3.480958 3.725094 18 H 4.171362 3.943839 4.270341 4.323472 4.837279 19 O 4.663245 1.417546 2.013397 2.337920 3.127273 20 O 3.893238 2.341596 3.126648 1.417777 2.015403 21 C 4.135799 2.311495 3.137006 2.310107 3.138302 22 H 5.110246 3.148127 3.754439 3.145706 3.754764 23 H 3.435698 2.853887 3.831828 2.854973 3.834342 11 12 13 14 15 11 H 0.000000 12 H 4.819195 0.000000 13 C 2.206410 3.510372 0.000000 14 H 2.533939 4.204134 1.102452 0.000000 15 H 2.532821 4.181870 1.104159 1.766338 0.000000 16 C 3.508406 2.205498 1.545823 2.195062 2.186401 17 H 4.198598 2.536812 2.193782 2.328902 2.912676 18 H 4.184738 2.523139 2.187404 2.914531 2.305240 19 O 4.706388 3.128859 4.612360 4.963395 5.603308 20 O 3.238428 4.501725 4.139611 4.322761 5.053933 21 C 4.250468 4.095161 4.833754 5.218842 5.740542 22 H 5.161111 5.032196 5.866573 6.162912 6.793847 23 H 4.152403 3.993907 4.829983 5.417411 5.593379 16 17 18 19 20 16 C 0.000000 17 H 1.102469 0.000000 18 H 1.104053 1.766599 0.000000 19 O 4.155846 4.312704 5.042295 0.000000 20 O 4.498300 4.832058 5.491776 2.296906 0.000000 21 C 4.786443 5.152270 5.680813 1.439851 1.439457 22 H 5.826235 6.104520 6.741518 2.056070 2.055861 23 H 4.783704 5.354909 5.533518 2.085464 2.085409 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.099103 1.864442 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 -0.957938 0.502353 1.527898 2 6 0 -0.909379 1.284893 0.273804 3 6 0 -1.067517 -1.326223 -0.013658 4 6 0 -1.040348 -0.833493 1.380424 5 1 0 -0.928295 1.035401 2.464615 6 1 0 -1.089151 -1.555598 2.179877 7 6 0 0.867590 0.870762 -0.798262 8 1 0 0.980551 1.458594 -1.709834 9 6 0 0.786654 -0.625859 -0.968403 10 1 0 0.843074 -1.012394 -1.987560 11 1 0 -1.078866 -2.415958 -0.106547 12 1 0 -0.800094 2.365922 0.423127 13 6 0 -2.168633 -0.626776 -0.798993 14 1 0 -2.111459 -0.909522 -1.863035 15 1 0 -3.145582 -0.988678 -0.433254 16 6 0 -2.074436 0.907041 -0.631359 17 1 0 -1.969137 1.401341 -1.611164 18 1 0 -3.004460 1.298636 -0.183427 19 8 0 2.032072 1.114754 -0.027620 20 8 0 1.902968 -1.164577 -0.280130 21 6 0 2.442137 -0.131699 0.565148 22 1 0 3.536575 -0.185788 0.494381 23 1 0 2.017758 -0.219361 1.575220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327960 0.9491778 0.8968522 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.8800939308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.014260 -0.008472 -0.003372 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.366990406882E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0010 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 0.008608881 0.006331325 -0.016682735 2 6 0.034312362 0.005855238 -0.020808157 3 6 0.027287511 0.012738822 -0.014334210 4 6 0.007590392 -0.007267402 -0.017424575 5 1 0.002599163 -0.000185347 0.001827803 6 1 0.002901814 0.000176208 0.001921622 7 6 -0.043006993 -0.020244368 0.037215053 8 1 -0.012701328 0.007213152 0.009867472 9 6 -0.031251963 0.000322820 0.027878216 10 1 -0.011863380 -0.006616340 0.009782321 11 1 0.009020450 0.004563713 -0.008412912 12 1 0.005127394 -0.003509668 -0.005233773 13 6 0.013406502 0.002557202 -0.007599933 14 1 -0.000515355 0.000493595 -0.001422628 15 1 -0.001552169 -0.000688668 0.000431001 16 6 0.013538451 -0.003053613 -0.008236556 17 1 -0.000550796 -0.000392730 -0.001372756 18 1 -0.001562274 0.000541434 0.000470865 19 8 -0.012365986 0.005518974 0.003849958 20 8 -0.012984887 -0.004478693 0.002298685 21 6 0.004035892 0.000101499 0.005582032 22 1 0.000073433 0.000102039 0.000195512 23 1 -0.000147115 -0.000079191 0.000207696 ------------------------------------------------------------------- Cartesian Forces: Max 0.043006993 RMS 0.012493008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079112405 RMS 0.009823850 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-02 DEPred=-2.67D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3551D+00 Trust test= 1.14D+00 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00570 0.01193 0.01323 0.01674 Eigenvalues --- 0.01876 0.01914 0.02917 0.03164 0.03404 Eigenvalues --- 0.03537 0.04030 0.04189 0.04840 0.04896 Eigenvalues --- 0.04966 0.05245 0.05484 0.06124 0.06415 Eigenvalues --- 0.07596 0.07734 0.08001 0.08035 0.08060 Eigenvalues --- 0.08449 0.09314 0.10179 0.10215 0.10663 Eigenvalues --- 0.11326 0.11786 0.12365 0.16000 0.16015 Eigenvalues --- 0.16595 0.18934 0.19769 0.23330 0.25554 Eigenvalues --- 0.26041 0.28168 0.28274 0.30886 0.32852 Eigenvalues --- 0.32907 0.32972 0.33023 0.33192 0.33302 Eigenvalues --- 0.33380 0.33598 0.33797 0.33898 0.35790 Eigenvalues --- 0.35926 0.36213 0.36257 0.38976 0.42454 Eigenvalues --- 0.512631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72669445D-02 EMin= 3.52781293D-03 Quartic linear search produced a step of 1.41975. Iteration 1 RMS(Cart)= 0.11849355 RMS(Int)= 0.00997666 Iteration 2 RMS(Cart)= 0.00934792 RMS(Int)= 0.00680709 Iteration 3 RMS(Cart)= 0.00005142 RMS(Int)= 0.00680684 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00680684 Iteration 1 RMS(Cart)= 0.00048929 RMS(Int)= 0.00016714 Iteration 2 RMS(Cart)= 0.00010686 RMS(Int)= 0.00018224 Iteration 3 RMS(Cart)= 0.00002766 RMS(Int)= 0.00019051 Iteration 4 RMS(Cart)= 0.00000717 RMS(Int)= 0.00019289 Iteration 5 RMS(Cart)= 0.00000186 RMS(Int)= 0.00019353 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79493 -0.01192 -0.09501 0.02374 -0.06759 2.72734 R2 2.54449 0.00668 0.01355 0.01880 0.03695 2.58144 R3 2.03745 0.00168 -0.00001 0.01006 0.01005 2.04750 R4 3.99910 -0.07911 0.00000 0.00000 0.00000 3.99911 R5 2.07256 -0.00342 -0.02786 0.00653 -0.02133 2.05123 R6 2.87801 -0.00459 -0.08449 0.05925 -0.02273 2.85527 R7 2.79461 -0.01199 -0.09537 0.01772 -0.07702 2.71759 R8 4.15740 -0.07644 0.00000 0.00000 0.00000 4.15740 R9 2.06688 -0.00417 -0.03588 0.00995 -0.02592 2.04096 R10 2.87737 -0.00433 -0.08513 0.05613 -0.03108 2.84629 R11 2.03788 0.00179 0.00050 0.01025 0.01074 2.04862 R12 2.06081 -0.00461 -0.04178 0.01324 -0.02854 2.03227 R13 2.85053 -0.01048 -0.13453 0.02205 -0.11397 2.73655 R14 2.67877 -0.00524 -0.07093 0.03855 -0.03207 2.64670 R15 2.06255 -0.00497 -0.03917 0.00821 -0.03096 2.03160 R16 2.67921 -0.00698 -0.07055 0.03119 -0.03749 2.64172 R17 2.08333 0.00119 -0.00086 0.00861 0.00775 2.09108 R18 2.08656 0.00169 -0.00071 0.01172 0.01101 2.09757 R19 2.92118 0.00048 -0.00201 0.01324 0.01180 2.93299 R20 2.08336 0.00118 -0.00070 0.00840 0.00769 2.09106 R21 2.08636 0.00166 -0.00126 0.01215 0.01089 2.09724 R22 2.72092 0.00308 -0.00003 0.02757 0.02451 2.74544 R23 2.72018 0.00360 -0.00102 0.03084 0.02719 2.74737 R24 2.07503 0.00003 0.00000 0.00019 0.00019 2.07521 R25 2.07700 0.00024 0.00034 0.00116 0.00150 2.07850 A1 2.01979 -0.00078 0.02667 0.01143 0.03653 2.05632 A2 2.06484 0.00187 -0.01737 0.01798 0.00080 2.06564 A3 2.19855 -0.00109 -0.00931 -0.02925 -0.03811 2.16044 A4 1.93219 -0.00920 -0.09901 -0.05238 -0.14285 1.78934 A5 1.99252 0.00094 0.04817 0.02761 0.06099 2.05351 A6 1.92577 0.01026 0.07604 0.04418 0.08811 2.01389 A7 1.74994 0.00340 -0.00097 -0.01419 -0.01130 1.73864 A8 1.86786 -0.00877 -0.09035 -0.04195 -0.12264 1.74522 A9 1.98416 0.00097 0.04937 0.02094 0.05502 2.03918 A10 1.86246 -0.00732 -0.07288 -0.04097 -0.10652 1.75594 A11 1.99568 0.00156 0.05258 0.03007 0.06048 2.05616 A12 1.92457 0.00924 0.07382 0.04847 0.09712 2.02169 A13 1.86405 -0.00045 -0.05840 -0.04275 -0.09630 1.76775 A14 1.81256 -0.00709 -0.06858 -0.03328 -0.09166 1.72090 A15 1.98928 0.00186 0.05578 0.02203 0.05624 2.04552 A16 2.02075 0.00017 0.02792 0.01202 0.03545 2.05620 A17 2.19678 -0.00163 -0.01171 -0.02842 -0.03828 2.15849 A18 2.06565 0.00146 -0.01622 0.01650 0.00218 2.06783 A19 1.98772 -0.00977 -0.10251 -0.08844 -0.19451 1.79321 A20 1.77853 0.00925 0.05872 0.02619 0.08718 1.86572 A21 1.96134 -0.00914 -0.08454 -0.04417 -0.13305 1.82829 A22 2.03318 0.00242 0.05555 0.06080 0.11785 2.15103 A23 1.85101 0.00563 0.05314 0.04384 0.06374 1.91475 A24 1.85060 0.00145 0.02652 0.00250 0.03266 1.88327 A25 1.88823 0.00232 -0.00613 -0.00733 -0.01932 1.86890 A26 1.91352 -0.00705 -0.07881 -0.07080 -0.13979 1.77373 A27 1.90917 -0.00806 -0.06933 -0.02854 -0.09594 1.81324 A28 2.04196 0.00426 0.06808 0.06080 0.12130 2.16326 A29 1.85458 0.00385 0.03211 -0.00072 0.02758 1.88216 A30 1.85254 0.00407 0.05518 0.04488 0.07575 1.92829 A31 1.92036 0.00043 -0.00790 0.01468 0.00917 1.92952 A32 1.89488 0.00038 -0.01681 0.01583 -0.00011 1.89477 A33 1.93456 -0.00010 0.02342 0.00884 0.02714 1.96170 A34 1.85618 -0.00010 0.00423 -0.01071 -0.00758 1.84860 A35 1.93476 -0.00048 0.00064 -0.01481 -0.01254 1.92223 A36 1.92113 -0.00011 -0.00490 -0.01404 -0.01796 1.90317 A37 1.93611 -0.00085 0.02549 0.00657 0.03193 1.96804 A38 1.92187 0.00112 -0.00597 0.01304 0.00622 1.92809 A39 1.89154 0.00016 -0.02106 0.02045 0.00050 1.89204 A40 1.93298 -0.00044 -0.00199 -0.01409 -0.01495 1.91804 A41 1.92261 0.00028 -0.00280 -0.01490 -0.01919 1.90342 A42 1.85668 -0.00021 0.00489 -0.01110 -0.00657 1.85011 A43 1.88469 -0.00046 -0.02225 0.00603 -0.01693 1.86776 A44 1.88320 -0.00124 -0.02438 0.01028 -0.01091 1.87229 A45 1.84704 -0.00339 -0.01153 -0.00036 -0.01328 1.83376 A46 1.87546 0.00141 0.00442 0.00832 0.01459 1.89005 A47 1.91497 0.00015 -0.00026 -0.00731 -0.00890 1.90607 A48 1.87563 0.00125 0.00439 0.01005 0.01653 1.89216 A49 1.91537 0.00035 -0.00014 -0.00842 -0.01013 1.90524 A50 2.02655 -0.00010 0.00190 -0.00165 0.00025 2.02680 D1 -1.14025 0.00228 0.00861 0.00036 0.00691 -1.13334 D2 -3.09909 0.00337 0.04282 0.03518 0.08018 -3.01891 D3 0.92420 -0.00788 -0.11703 -0.05650 -0.17978 0.74442 D4 2.00456 0.00200 0.01381 -0.04929 -0.03726 1.96729 D5 0.04572 0.00309 0.04802 -0.01446 0.03601 0.08173 D6 -2.21418 -0.00815 -0.11183 -0.10615 -0.22395 -2.43813 D7 0.00221 0.00054 0.00374 -0.00621 -0.00456 -0.00235 D8 -3.13695 -0.00020 0.00682 -0.05386 -0.04677 3.09947 D9 3.14030 0.00085 -0.00192 0.04790 0.04231 -3.10057 D10 0.00115 0.00011 0.00117 0.00025 0.00010 0.00125 D11 -3.09126 0.00455 0.04019 0.04177 0.07408 -3.01718 D12 0.98766 0.00077 -0.01326 -0.00024 -0.00813 0.97954 D13 -0.98594 -0.00218 -0.04416 0.00068 -0.03023 -1.01616 D14 -0.98158 0.00348 0.05090 0.04298 0.08194 -0.89964 D15 3.09734 -0.00030 -0.00255 0.00097 -0.00026 3.09708 D16 1.12374 -0.00325 -0.03346 0.00188 -0.02236 1.10138 D17 1.09256 0.00279 0.07073 0.04412 0.09619 1.18875 D18 -1.11171 -0.00099 0.01728 0.00211 0.01399 -1.09772 D19 -3.08531 -0.00394 -0.01363 0.00303 -0.00811 -3.09342 D20 -0.87822 0.00720 0.11017 0.05730 0.17369 -0.70453 D21 -3.02431 0.00757 0.09946 0.06166 0.16596 -2.85834 D22 1.23456 0.00712 0.10909 0.05617 0.17015 1.40471 D23 1.22524 -0.00341 -0.02074 -0.00640 -0.02552 1.19972 D24 -0.92084 -0.00304 -0.03145 -0.00204 -0.03325 -0.95409 D25 -2.94516 -0.00350 -0.02182 -0.00754 -0.02907 -2.97423 D26 3.14058 -0.00394 -0.04799 -0.03740 -0.08704 3.05354 D27 0.99450 -0.00357 -0.05870 -0.03304 -0.09477 0.89972 D28 -1.02982 -0.00402 -0.04907 -0.03853 -0.09059 -1.12041 D29 1.02872 -0.00022 0.02878 0.02861 0.05691 1.08563 D30 -2.11512 0.00046 0.02594 0.07243 0.09681 -2.01831 D31 3.08553 -0.00478 -0.06148 -0.03449 -0.09929 2.98624 D32 -0.05831 -0.00410 -0.06433 0.00933 -0.05939 -0.11770 D33 -0.92901 0.00748 0.10932 0.06579 0.18112 -0.74790 D34 2.21033 0.00816 0.10648 0.10961 0.22101 2.43134 D35 -0.95222 -0.00221 -0.01042 -0.01265 -0.02018 -0.97240 D36 3.08566 -0.00433 -0.03682 -0.03492 -0.06600 3.01966 D37 1.06092 -0.00066 -0.01329 -0.03264 -0.04430 1.01662 D38 -3.09374 0.00023 0.00475 -0.00203 0.00209 -3.09165 D39 0.94414 -0.00189 -0.02165 -0.02429 -0.04373 0.90041 D40 -1.08060 0.00178 0.00189 -0.02201 -0.02203 -1.10263 D41 1.08152 0.00185 0.00640 0.00930 0.01379 1.09531 D42 -1.16379 -0.00028 -0.02000 -0.01296 -0.03202 -1.19581 D43 3.09466 0.00340 0.00353 -0.01068 -0.01033 3.08433 D44 3.02827 -0.00721 -0.09272 -0.06303 -0.16128 2.86700 D45 -1.23013 -0.00688 -0.10179 -0.05875 -0.16538 -1.39550 D46 0.88203 -0.00684 -0.10399 -0.06039 -0.17079 0.71125 D47 1.03855 0.00084 -0.00806 -0.01981 -0.02623 1.01232 D48 3.06334 0.00117 -0.01713 -0.01553 -0.03033 3.03300 D49 -1.10769 0.00122 -0.01933 -0.01718 -0.03574 -1.14343 D50 -0.98286 0.00482 0.07537 0.04107 0.11943 -0.86343 D51 1.04193 0.00515 0.06630 0.04535 0.11533 1.15726 D52 -3.12910 0.00520 0.06409 0.04370 0.10992 -3.01918 D53 0.00011 0.00011 0.00001 -0.00078 -0.00035 -0.00024 D54 2.17055 -0.00426 -0.05953 -0.05700 -0.12088 2.04967 D55 -2.04845 0.00634 0.06688 0.03649 0.10623 -1.94222 D56 -2.17410 0.00411 0.05371 0.05526 0.10835 -2.06575 D57 -0.00366 -0.00026 -0.00582 -0.00096 -0.01218 -0.01585 D58 2.06052 0.01034 0.12059 0.09253 0.21493 2.27545 D59 2.05495 -0.00544 -0.05859 -0.03748 -0.09695 1.95800 D60 -2.05779 -0.00982 -0.11813 -0.09369 -0.21748 -2.27527 D61 0.00639 0.00078 0.00828 -0.00021 0.00963 0.01602 D62 1.66467 0.00667 0.03923 0.03279 0.06980 1.73447 D63 -2.43612 -0.00750 -0.11066 -0.07575 -0.19847 -2.63459 D64 -0.26408 -0.00079 -0.00728 0.02099 0.01521 -0.24887 D65 -1.78094 -0.00133 0.01793 0.00266 0.02491 -1.75604 D66 0.25362 -0.00058 -0.00626 -0.02066 -0.03014 0.22348 D67 2.43905 0.00890 0.11612 0.07604 0.19789 2.63694 D68 -0.00211 -0.00048 -0.00341 0.00198 0.00024 -0.00187 D69 2.13755 0.00004 0.00515 0.01337 0.01997 2.15752 D70 -2.09647 -0.00032 0.00824 -0.01808 -0.00812 -2.10460 D71 -2.14000 -0.00063 -0.00989 -0.01261 -0.02169 -2.16169 D72 -0.00034 -0.00010 -0.00133 -0.00121 -0.00196 -0.00230 D73 2.04882 -0.00046 0.00176 -0.03267 -0.03005 2.01877 D74 2.09447 -0.00015 -0.01245 0.01828 0.00557 2.10004 D75 -2.04906 0.00038 -0.00389 0.02968 0.02530 -2.02376 D76 0.00010 0.00002 -0.00080 -0.00178 -0.00279 -0.00269 D77 0.42239 -0.00080 -0.00309 -0.03609 -0.04305 0.37935 D78 2.42242 -0.00034 -0.00152 -0.02098 -0.02390 2.39852 D79 -1.64291 0.00060 0.00372 -0.02219 -0.01953 -1.66244 D80 -0.41757 0.00152 0.00938 0.03460 0.04732 -0.37025 D81 -2.41747 0.00095 0.00779 0.02067 0.02951 -2.38796 D82 1.64747 -0.00002 0.00249 0.02143 0.02463 1.67210 Item Value Threshold Converged? Maximum Force 0.014793 0.000450 NO RMS Force 0.004305 0.000300 NO Maximum Displacement 0.612134 0.001800 NO RMS Displacement 0.120451 0.001200 NO Predicted change in Energy=-3.043146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384385 0.706856 1.366164 2 6 0 -0.763757 1.384513 0.149690 3 6 0 -0.742711 -1.325905 0.138663 4 6 0 -0.372998 -0.659109 1.358004 5 1 0 -0.088639 1.306754 2.218577 6 1 0 -0.067727 -1.262723 2.205175 7 6 0 0.791762 0.845467 -1.180062 8 1 0 0.583923 1.449174 -2.045448 9 6 0 0.834528 -0.601642 -1.213284 10 1 0 0.649651 -1.187598 -2.095474 11 1 0 -0.594138 -2.394245 0.083581 12 1 0 -0.660350 2.464667 0.121373 13 6 0 -1.936499 -0.758685 -0.583656 14 1 0 -1.977495 -1.136693 -1.622834 15 1 0 -2.858109 -1.129312 -0.088342 16 6 0 -1.948124 0.793333 -0.578829 17 1 0 -1.992465 1.172802 -1.617323 18 1 0 -2.876271 1.147231 -0.083869 19 8 0 1.963616 1.296712 -0.559785 20 8 0 2.020036 -1.009374 -0.594774 21 6 0 2.568554 0.148257 0.092744 22 1 0 3.651082 0.179048 -0.089270 23 1 0 2.255107 0.124213 1.146759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443244 0.000000 3 C 2.401515 2.710521 0.000000 4 C 1.366037 2.406056 1.438088 0.000000 5 H 1.083490 2.177642 3.418295 2.164732 0.000000 6 H 2.164129 3.423059 2.174872 1.084084 2.569597 7 C 2.808167 2.116235 2.967911 3.172096 3.540994 8 H 3.623225 2.576636 3.772448 4.116314 4.319089 9 C 3.138705 2.890851 2.200000 2.841292 4.033842 10 H 4.079354 3.695164 2.636127 3.640278 5.037648 11 H 3.362416 3.783140 1.080027 2.164198 4.302456 12 H 2.171534 1.085462 3.791506 3.371914 2.462900 13 C 2.891137 2.550768 1.506192 2.494894 3.941210 14 H 3.856265 3.312322 2.159482 3.418756 4.928960 15 H 3.406819 3.280592 2.136607 2.913552 4.350432 16 C 2.497151 1.510946 2.541454 2.888241 3.398054 17 H 3.421144 2.162609 3.299835 3.851123 4.284463 18 H 2.916509 2.138590 3.273836 3.407087 3.619060 19 O 3.093593 2.819508 3.832773 3.600405 3.454149 20 O 3.545696 3.746255 2.875916 3.108478 4.210214 21 C 3.263967 3.554697 3.624877 3.302340 3.594712 22 H 4.322252 4.582691 4.649973 4.357790 4.536893 23 H 2.711923 3.419948 3.479369 2.750483 2.835550 6 7 8 9 10 6 H 0.000000 7 C 4.079585 0.000000 8 H 5.083978 1.075431 0.000000 9 C 3.596798 1.448122 2.227363 0.000000 10 H 4.360718 2.234173 2.638066 1.075074 0.000000 11 H 2.461424 3.743427 4.548897 2.633699 2.784113 12 H 4.311249 2.534596 2.697139 3.663089 4.468731 13 C 3.394693 3.220623 3.655681 2.845994 3.026174 14 H 4.279807 3.434209 3.664174 2.891623 2.669808 15 H 3.614450 4.291057 4.725087 3.896087 4.041826 16 C 3.938774 2.805562 2.998727 3.176734 3.601769 17 H 4.924215 2.837300 2.626300 3.362111 3.575038 18 H 4.351496 3.840205 3.988974 4.254899 4.682960 19 O 4.280428 1.400574 2.033222 2.303399 3.202599 20 O 3.501807 2.300359 3.195518 1.397938 2.040054 21 C 3.661039 2.294150 3.194215 2.296716 3.202342 22 H 4.601383 3.132036 3.853222 3.131431 3.860203 23 H 2.905064 2.841774 3.839083 2.848633 3.848430 11 12 13 14 15 11 H 0.000000 12 H 4.859510 0.000000 13 C 2.218602 3.537742 0.000000 14 H 2.531198 4.212709 1.106553 0.000000 15 H 2.599072 4.217915 1.109985 1.769238 0.000000 16 C 3.526006 2.223061 1.552070 2.194495 2.182938 17 H 4.191923 2.542933 2.191402 2.309550 2.896007 18 H 4.216423 2.586130 2.182997 2.896985 2.276620 19 O 4.536429 2.951829 4.408642 4.752251 5.418199 20 O 3.035117 4.445930 3.964485 4.129573 4.905829 21 C 4.057957 3.973965 4.644950 5.026018 5.577961 22 H 4.967253 4.884350 5.687251 5.980290 6.639381 23 H 3.948566 3.876730 4.619893 5.213007 5.407567 16 17 18 19 20 16 C 0.000000 17 H 1.106541 0.000000 18 H 1.109814 1.770099 0.000000 19 O 3.944042 4.096867 4.865526 0.000000 20 O 4.358475 4.680563 5.374550 2.307041 0.000000 21 C 4.611672 4.977642 5.538525 1.452822 1.453844 22 H 5.654037 5.930609 6.598769 2.078004 2.080431 23 H 4.592661 5.175090 5.375133 2.090935 2.091223 21 22 23 21 C 0.000000 22 H 1.098155 0.000000 23 H 1.099897 1.865347 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 -0.702704 0.607478 1.492737 2 6 0 -0.924733 1.344552 0.271927 3 6 0 -1.031809 -1.361444 0.157704 4 6 0 -0.755629 -0.756211 1.432661 5 1 0 -0.466207 1.162174 2.392921 6 1 0 -0.566464 -1.403062 2.281801 7 6 0 0.729527 0.771841 -0.917140 8 1 0 0.639026 1.414406 -1.774737 9 6 0 0.706447 -0.673597 -1.002180 10 1 0 0.583794 -1.219053 -1.920449 11 1 0 -0.929495 -2.433515 0.076130 12 1 0 -0.767665 2.418321 0.295996 13 6 0 -2.118274 -0.709587 -0.656722 14 1 0 -2.072204 -1.049544 -1.708752 15 1 0 -3.101745 -1.049045 -0.269917 16 6 0 -2.056387 0.839928 -0.592754 17 1 0 -1.977630 1.256164 -1.614995 18 1 0 -3.011808 1.223972 -0.178788 19 8 0 1.852998 1.141107 -0.166765 20 8 0 1.802751 -1.162324 -0.285595 21 6 0 2.333641 -0.058322 0.497347 22 1 0 3.429239 -0.076932 0.424796 23 1 0 1.914693 -0.101983 1.513393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9170422 1.0416628 0.9732368 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2763676149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998948 0.033290 -0.030141 -0.009329 Ang= 5.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.587779065523E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0002 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 -0.002812928 0.008476913 -0.008416362 2 6 0.028913568 -0.014672706 -0.016588984 3 6 0.025601739 0.017881889 -0.013128644 4 6 -0.002197121 -0.007134876 -0.008135092 5 1 0.003227232 -0.001372599 0.000409855 6 1 0.003658988 0.001454579 0.000297388 7 6 -0.034442774 0.002498648 0.022206105 8 1 -0.006927674 0.004795080 0.002880567 9 6 -0.028133871 -0.006182518 0.019672697 10 1 -0.006625436 -0.005066150 0.004104415 11 1 0.002385138 -0.001541621 -0.004300051 12 1 0.000996221 -0.000046876 -0.002873548 13 6 0.003326369 0.004122128 -0.004668009 14 1 -0.000199740 0.000372904 0.000335052 15 1 0.000245481 -0.000293027 -0.000234376 16 6 0.002969050 -0.002636662 -0.004341270 17 1 -0.000286281 -0.000086235 0.000467971 18 1 0.000298562 0.000167810 -0.000307075 19 8 0.005360280 0.002766807 0.007762892 20 8 0.004281012 -0.003748652 0.006574294 21 6 0.001582263 0.000575709 -0.000039457 22 1 -0.001881137 -0.000173856 -0.001065362 23 1 0.000661061 -0.000156687 -0.000613005 ------------------------------------------------------------------- Cartesian Forces: Max 0.034442774 RMS 0.009436778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046798266 RMS 0.005627587 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.08D-02 DEPred=-3.04D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 8.4853D-01 2.9735D+00 Trust test= 1.01D+00 RLast= 9.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00546 0.01137 0.01285 0.01675 Eigenvalues --- 0.01745 0.01836 0.02861 0.03034 0.03118 Eigenvalues --- 0.03348 0.03458 0.03748 0.03857 0.04834 Eigenvalues --- 0.04917 0.05685 0.06274 0.06306 0.06977 Eigenvalues --- 0.07632 0.07862 0.08253 0.08337 0.08380 Eigenvalues --- 0.09618 0.10008 0.10246 0.10559 0.11226 Eigenvalues --- 0.11286 0.12119 0.12364 0.15682 0.15977 Eigenvalues --- 0.16078 0.19517 0.19973 0.23192 0.25643 Eigenvalues --- 0.26072 0.28272 0.28447 0.30265 0.32884 Eigenvalues --- 0.32933 0.32992 0.33050 0.33192 0.33299 Eigenvalues --- 0.33380 0.33559 0.33799 0.33909 0.35907 Eigenvalues --- 0.36057 0.36213 0.36334 0.39036 0.43024 Eigenvalues --- 0.510681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44690239D-03 EMin= 3.41985593D-03 Quartic linear search produced a step of 0.57515. Iteration 1 RMS(Cart)= 0.07485883 RMS(Int)= 0.00726515 Iteration 2 RMS(Cart)= 0.00497947 RMS(Int)= 0.00508560 Iteration 3 RMS(Cart)= 0.00002881 RMS(Int)= 0.00508549 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00508549 Iteration 1 RMS(Cart)= 0.00034250 RMS(Int)= 0.00011518 Iteration 2 RMS(Cart)= 0.00007539 RMS(Int)= 0.00012566 Iteration 3 RMS(Cart)= 0.00001985 RMS(Int)= 0.00013150 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00013322 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00013368 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72734 -0.00904 -0.03888 -0.03286 -0.06923 2.65810 R2 2.58144 0.00186 0.02125 0.00189 0.02630 2.60774 R3 2.04750 0.00044 0.00578 -0.00056 0.00522 2.05272 R4 3.99911 -0.04680 0.00000 0.00000 0.00000 3.99910 R5 2.05123 0.00012 -0.01227 0.00353 -0.00874 2.04249 R6 2.85527 -0.00105 -0.01307 -0.00683 -0.01831 2.83696 R7 2.71759 -0.00811 -0.04430 -0.02522 -0.06896 2.64863 R8 4.15740 -0.04583 0.00000 0.00000 0.00000 4.15740 R9 2.04096 0.00207 -0.01491 0.01305 -0.00186 2.03910 R10 2.84629 -0.00004 -0.01788 0.00195 -0.01722 2.82907 R11 2.04862 0.00045 0.00618 -0.00065 0.00553 2.05416 R12 2.03227 0.00171 -0.01642 0.01152 -0.00490 2.02737 R13 2.73655 0.00143 -0.06555 0.01313 -0.05235 2.68420 R14 2.64670 0.00853 -0.01845 0.03509 0.01728 2.66398 R15 2.03160 0.00053 -0.01780 0.00685 -0.01095 2.02064 R16 2.64172 0.00714 -0.02156 0.03054 0.01058 2.65230 R17 2.09108 -0.00043 0.00446 -0.00393 0.00052 2.09161 R18 2.09757 -0.00021 0.00633 -0.00369 0.00264 2.10021 R19 2.93299 -0.00373 0.00679 -0.02211 -0.01494 2.91804 R20 2.09106 -0.00046 0.00443 -0.00401 0.00041 2.09147 R21 2.09724 -0.00033 0.00626 -0.00427 0.00199 2.09924 R22 2.74544 -0.00001 0.01410 -0.00394 0.00723 2.75267 R23 2.74737 0.00019 0.01564 -0.00464 0.00835 2.75572 R24 2.07521 -0.00168 0.00011 -0.00763 -0.00752 2.06769 R25 2.07850 -0.00077 0.00086 -0.00383 -0.00296 2.07554 A1 2.05632 -0.00059 0.02101 -0.00418 0.01523 2.07155 A2 2.06564 0.00220 0.00046 0.01348 0.01053 2.07617 A3 2.16044 -0.00167 -0.02192 -0.01306 -0.03740 2.12304 A4 1.78934 -0.00188 -0.08216 0.00539 -0.07017 1.71917 A5 2.05351 -0.00042 0.03508 0.00749 0.03269 2.08620 A6 2.01389 0.00375 0.05068 0.01611 0.04684 2.06073 A7 1.73864 0.00087 -0.00650 -0.01515 -0.02092 1.71772 A8 1.74522 -0.00276 -0.07054 -0.00205 -0.06679 1.67843 A9 2.03918 -0.00108 0.03165 -0.01661 0.00439 2.04358 A10 1.75594 -0.00166 -0.06126 -0.00090 -0.05679 1.69915 A11 2.05616 0.00013 0.03478 0.01631 0.03521 2.09136 A12 2.02169 0.00307 0.05586 0.01434 0.05317 2.07486 A13 1.76775 -0.00006 -0.05539 -0.01887 -0.07205 1.69570 A14 1.72090 -0.00263 -0.05272 -0.00918 -0.05619 1.66471 A15 2.04552 -0.00066 0.03235 -0.01371 0.00241 2.04793 A16 2.05620 -0.00075 0.02039 -0.00317 0.01406 2.07026 A17 2.15849 -0.00162 -0.02202 -0.01354 -0.03703 2.12146 A18 2.06783 0.00231 0.00125 0.01352 0.01313 2.08096 A19 1.79321 -0.00588 -0.11187 -0.05373 -0.16450 1.62871 A20 1.86572 0.00305 0.05014 -0.00802 0.04257 1.90829 A21 1.82829 -0.00050 -0.07652 0.01904 -0.05841 1.76988 A22 2.15103 0.00273 0.06778 0.03082 0.09610 2.24712 A23 1.91475 0.00147 0.03666 0.01518 0.02234 1.93709 A24 1.88327 -0.00144 0.01879 -0.00677 0.01261 1.89587 A25 1.86890 0.00114 -0.01111 -0.00636 -0.02051 1.84839 A26 1.77373 -0.00511 -0.08040 -0.06220 -0.13213 1.64160 A27 1.81324 -0.00039 -0.05518 0.01683 -0.03660 1.77663 A28 2.16326 0.00298 0.06976 0.03154 0.08960 2.25285 A29 1.88216 -0.00003 0.01586 0.00515 0.01652 1.89868 A30 1.92829 0.00058 0.04357 0.00862 0.02994 1.95823 A31 1.92952 0.00046 0.00527 0.00121 0.00790 1.93742 A32 1.89477 0.00002 -0.00007 -0.00531 -0.00445 1.89032 A33 1.96170 -0.00070 0.01561 0.00014 0.01206 1.97376 A34 1.84860 -0.00020 -0.00436 -0.00152 -0.00658 1.84201 A35 1.92223 -0.00013 -0.00721 0.00140 -0.00451 1.91771 A36 1.90317 0.00059 -0.01033 0.00391 -0.00591 1.89726 A37 1.96804 -0.00128 0.01837 -0.00730 0.01056 1.97860 A38 1.92809 0.00055 0.00358 -0.00007 0.00337 1.93147 A39 1.89204 0.00022 0.00029 -0.00152 -0.00065 1.89139 A40 1.91804 0.00019 -0.00860 0.00520 -0.00266 1.91537 A41 1.90342 0.00073 -0.01104 0.00582 -0.00604 1.89737 A42 1.85011 -0.00035 -0.00378 -0.00179 -0.00582 1.84429 A43 1.86776 0.00042 -0.00974 0.00974 -0.00046 1.86730 A44 1.87229 0.00012 -0.00627 0.00356 -0.00069 1.87160 A45 1.83376 0.00145 -0.00764 0.02149 0.01041 1.84417 A46 1.89005 -0.00034 0.00839 -0.00762 0.00195 1.89200 A47 1.90607 -0.00029 -0.00512 -0.00015 -0.00498 1.90109 A48 1.89216 -0.00068 0.00951 -0.01131 -0.00052 1.89165 A49 1.90524 -0.00049 -0.00583 -0.00377 -0.00943 1.89581 A50 2.02680 0.00048 0.00015 0.00339 0.00350 2.03030 D1 -1.13334 0.00125 0.00397 -0.00261 0.00070 -1.13263 D2 -3.01891 0.00155 0.04612 0.00917 0.05783 -2.96107 D3 0.74442 -0.00161 -0.10340 0.00423 -0.10203 0.64239 D4 1.96729 -0.00035 -0.02143 -0.10088 -0.12426 1.84303 D5 0.08173 -0.00005 0.02071 -0.08911 -0.06713 0.01460 D6 -2.43813 -0.00322 -0.12881 -0.09405 -0.22699 -2.66513 D7 -0.00235 0.00001 -0.00262 -0.01143 -0.01499 -0.01734 D8 3.09947 -0.00162 -0.02690 -0.10688 -0.13171 2.96776 D9 -3.10057 0.00161 0.02433 0.09194 0.11221 -2.98836 D10 0.00125 -0.00003 0.00006 -0.00350 -0.00451 -0.00325 D11 -3.01718 0.00207 0.04261 0.00723 0.04403 -2.97315 D12 0.97954 0.00063 -0.00467 0.00736 0.00535 0.98489 D13 -1.01616 0.00118 -0.01738 0.00980 0.00110 -1.01506 D14 -0.89964 0.00131 0.04713 0.01160 0.05107 -0.84857 D15 3.09708 -0.00012 -0.00015 0.01172 0.01240 3.10947 D16 1.10138 0.00042 -0.01286 0.01417 0.00815 1.10953 D17 1.18875 -0.00038 0.05533 -0.01111 0.03298 1.22173 D18 -1.09772 -0.00182 0.00805 -0.01098 -0.00570 -1.10341 D19 -3.09342 -0.00127 -0.00466 -0.00854 -0.00994 -3.10336 D20 -0.70453 0.00161 0.09990 -0.00227 0.10018 -0.60435 D21 -2.85834 0.00188 0.09545 -0.00371 0.09337 -2.76497 D22 1.40471 0.00187 0.09786 -0.00064 0.09888 1.50359 D23 1.19972 -0.00081 -0.01468 0.00849 -0.00516 1.19456 D24 -0.95409 -0.00055 -0.01912 0.00705 -0.01197 -0.96606 D25 -2.97423 -0.00056 -0.01672 0.01011 -0.00646 -2.98069 D26 3.05354 -0.00174 -0.05006 -0.01590 -0.06569 2.98785 D27 0.89972 -0.00148 -0.05451 -0.01733 -0.07250 0.82722 D28 -1.12041 -0.00149 -0.05210 -0.01427 -0.06699 -1.18741 D29 1.08563 -0.00081 0.03273 0.01564 0.04671 1.13234 D30 -2.01831 0.00083 0.05568 0.10662 0.16185 -1.85647 D31 2.98624 -0.00186 -0.05711 -0.00124 -0.06253 2.92371 D32 -0.11770 -0.00022 -0.03416 0.08974 0.05261 -0.06510 D33 -0.74790 0.00215 0.10417 0.02211 0.12929 -0.61861 D34 2.43134 0.00379 0.12711 0.11309 0.24443 2.67577 D35 -0.97240 -0.00078 -0.01161 -0.00541 -0.01435 -0.98675 D36 3.01966 -0.00190 -0.03796 -0.00247 -0.03817 2.98150 D37 1.01662 -0.00052 -0.02548 0.00529 -0.01934 0.99728 D38 -3.09165 -0.00032 0.00120 -0.01619 -0.01467 -3.10632 D39 0.90041 -0.00145 -0.02515 -0.01326 -0.03848 0.86193 D40 -1.10263 -0.00007 -0.01267 -0.00550 -0.01966 -1.12229 D41 1.09531 0.00123 0.00793 0.00675 0.01384 1.10916 D42 -1.19581 0.00011 -0.01842 0.00968 -0.00997 -1.20578 D43 3.08433 0.00149 -0.00594 0.01745 0.00886 3.09319 D44 2.86700 -0.00230 -0.09276 -0.01522 -0.11069 2.75630 D45 -1.39550 -0.00228 -0.09512 -0.01944 -0.11684 -1.51235 D46 0.71125 -0.00197 -0.09823 -0.01805 -0.11965 0.59160 D47 1.01232 0.00012 -0.01509 -0.01344 -0.02694 0.98538 D48 3.03300 0.00015 -0.01745 -0.01766 -0.03309 2.99992 D49 -1.14343 0.00046 -0.02056 -0.01627 -0.03589 -1.17932 D50 -0.86343 0.00195 0.06869 0.01839 0.08730 -0.77613 D51 1.15726 0.00197 0.06633 0.01417 0.08115 1.23841 D52 -3.01918 0.00228 0.06322 0.01557 0.07834 -2.94083 D53 -0.00024 0.00009 -0.00020 -0.00056 -0.00077 -0.00101 D54 2.04967 -0.00389 -0.06953 -0.07102 -0.14764 1.90202 D55 -1.94222 0.00003 0.06110 -0.01921 0.04320 -1.89903 D56 -2.06575 0.00356 0.06232 0.05961 0.12535 -1.94040 D57 -0.01585 -0.00042 -0.00701 -0.01085 -0.02152 -0.03737 D58 2.27545 0.00350 0.12362 0.04096 0.16932 2.44477 D59 1.95800 0.00030 -0.05576 0.01438 -0.04189 1.91612 D60 -2.27527 -0.00369 -0.12508 -0.05609 -0.18876 -2.46403 D61 0.01602 0.00023 0.00554 -0.00427 0.00208 0.01810 D62 1.73447 0.00323 0.04014 0.04623 0.08444 1.81891 D63 -2.63459 -0.00310 -0.11415 0.00032 -0.11778 -2.75237 D64 -0.24887 0.00063 0.00875 0.04933 0.05861 -0.19025 D65 -1.75604 -0.00217 0.01433 -0.04570 -0.02871 -1.78475 D66 0.22348 -0.00107 -0.01733 -0.04306 -0.06194 0.16154 D67 2.63694 0.00359 0.11382 0.01355 0.12671 2.76365 D68 -0.00187 -0.00001 0.00014 0.00760 0.00827 0.00640 D69 2.15752 -0.00006 0.01148 0.00616 0.01828 2.17579 D70 -2.10460 0.00004 -0.00467 0.01023 0.00645 -2.09814 D71 -2.16169 -0.00001 -0.01248 0.00488 -0.00737 -2.16906 D72 -0.00230 -0.00006 -0.00113 0.00345 0.00264 0.00034 D73 2.01877 0.00004 -0.01729 0.00751 -0.00919 2.00958 D74 2.10004 -0.00003 0.00320 0.00368 0.00635 2.10639 D75 -2.02376 -0.00008 0.01455 0.00224 0.01636 -2.00740 D76 -0.00269 0.00002 -0.00161 0.00630 0.00453 0.00184 D77 0.37935 -0.00081 -0.02476 -0.07034 -0.09629 0.28306 D78 2.39852 -0.00102 -0.01375 -0.07615 -0.09075 2.30777 D79 -1.66244 -0.00086 -0.01123 -0.07724 -0.08840 -1.75084 D80 -0.37025 0.00103 0.02721 0.06931 0.09745 -0.27280 D81 -2.38796 0.00101 0.01697 0.07254 0.09021 -2.29774 D82 1.67210 0.00122 0.01417 0.07866 0.09257 1.76467 Item Value Threshold Converged? Maximum Force 0.008581 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.397184 0.001800 NO RMS Displacement 0.076056 0.001200 NO Predicted change in Energy=-6.953326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360711 0.726426 1.329091 2 6 0 -0.802921 1.402328 0.177504 3 6 0 -0.772623 -1.324128 0.168462 4 6 0 -0.335912 -0.653270 1.318987 5 1 0 0.093810 1.298664 2.132768 6 1 0 0.142453 -1.219383 2.114146 7 6 0 0.740224 0.810845 -1.144353 8 1 0 0.430814 1.494646 -1.910949 9 6 0 0.802265 -0.607477 -1.190263 10 1 0 0.524851 -1.269005 -1.983219 11 1 0 -0.577380 -2.379369 0.055848 12 1 0 -0.671950 2.472732 0.104759 13 6 0 -1.909017 -0.747518 -0.617274 14 1 0 -1.898371 -1.117721 -1.660304 15 1 0 -2.860403 -1.119107 -0.179142 16 6 0 -1.929477 0.796483 -0.608365 17 1 0 -1.929115 1.176385 -1.647881 18 1 0 -2.889014 1.137616 -0.164580 19 8 0 1.882592 1.289938 -0.471474 20 8 0 1.965841 -1.030638 -0.529247 21 6 0 2.534696 0.136766 0.134151 22 1 0 3.602471 0.180931 -0.100635 23 1 0 2.271466 0.097596 1.199750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406607 0.000000 3 C 2.391966 2.726639 0.000000 4 C 1.379956 2.397199 1.401597 0.000000 5 H 1.086252 2.153585 3.389431 2.157996 0.000000 6 H 2.157698 3.393771 2.152678 1.087012 2.518586 7 C 2.708709 2.116235 2.927507 3.061003 3.375698 8 H 3.422649 2.427397 3.703741 3.953972 4.062465 9 C 3.078791 2.913198 2.200000 2.755700 3.895872 10 H 3.967034 3.683438 2.513207 3.467651 4.870325 11 H 3.363637 3.790369 1.079044 2.152497 4.276917 12 H 2.155328 1.080838 3.798728 3.370335 2.465287 13 C 2.891038 2.544987 1.497081 2.496528 3.970002 14 H 3.834287 3.305782 2.157382 3.396052 4.918852 15 H 3.453869 3.273845 2.126425 2.972279 4.462949 16 C 2.493927 1.501255 2.537472 2.890661 3.443790 17 H 3.394807 2.156709 3.299870 3.832524 4.289579 18 H 2.965205 2.130464 3.263466 3.453487 3.768419 19 O 2.931209 2.765100 3.780612 3.450154 3.159413 20 O 3.457389 3.752980 2.841148 2.975977 4.002059 21 C 3.187313 3.569763 3.615764 3.204432 3.361904 22 H 4.248352 4.580027 4.634551 4.268732 4.306752 23 H 2.709338 3.492730 3.514446 2.715960 2.656176 6 7 8 9 10 6 H 0.000000 7 C 3.885482 0.000000 8 H 4.863177 1.072841 0.000000 9 C 3.424749 1.420420 2.253060 0.000000 10 H 4.115470 2.252967 2.766194 1.069279 0.000000 11 H 2.469882 3.654316 4.460127 2.568232 2.570139 12 H 4.281659 2.513242 2.497162 3.652133 4.448885 13 C 3.448456 3.118459 3.489370 2.774704 2.839272 14 H 4.292060 3.308740 3.508901 2.788319 2.449319 15 H 3.779731 4.197721 4.545653 3.833963 3.838893 16 C 3.970980 2.723012 2.784803 3.126040 3.490013 17 H 4.917718 2.740900 2.395780 3.294240 3.480565 18 H 4.465180 3.773341 3.768094 4.209860 4.555628 19 O 4.001276 1.409716 2.054665 2.298683 3.267571 20 O 3.216815 2.295986 3.262279 1.403537 2.060899 21 C 3.388562 2.304145 3.233046 2.304189 3.240205 22 H 4.340260 3.111044 3.881042 3.106449 3.888211 23 H 2.665193 2.889332 3.875073 2.892722 3.879375 11 12 13 14 15 11 H 0.000000 12 H 4.853269 0.000000 13 C 2.211174 3.524440 0.000000 14 H 2.506382 4.184604 1.106831 0.000000 15 H 2.618334 4.215594 1.111383 1.766168 0.000000 16 C 3.515023 2.213534 1.544163 2.184427 2.172634 17 H 4.168126 2.516491 2.182649 2.294346 2.879891 18 H 4.214431 2.602009 2.172339 2.881859 2.256951 19 O 4.448971 2.873452 4.306830 4.637437 5.327753 20 O 2.937581 4.430971 3.886185 4.027283 4.839734 21 C 4.002760 3.967389 4.592733 4.944279 5.548194 22 H 4.904159 4.854401 5.612971 5.863304 6.592799 23 H 3.944590 3.937508 4.635972 5.200427 5.451402 16 17 18 19 20 16 C 0.000000 17 H 1.106760 0.000000 18 H 1.110868 1.767227 0.000000 19 O 3.846311 3.990731 4.783890 0.000000 20 O 4.303270 4.614432 5.329533 2.322788 0.000000 21 C 4.573336 4.917526 5.523366 1.456649 1.458262 22 H 5.589199 5.829524 6.561914 2.079760 2.080906 23 H 4.626624 5.188224 5.438160 2.089471 2.087043 21 22 23 21 C 0.000000 22 H 1.094174 0.000000 23 H 1.098328 1.862664 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 -0.595759 0.683289 1.448083 2 6 0 -0.956135 1.361981 0.269928 3 6 0 -1.013348 -1.364022 0.283766 4 6 0 -0.614977 -0.696532 1.450054 5 1 0 -0.164952 1.248365 2.269690 6 1 0 -0.196641 -1.270019 2.273282 7 6 0 0.633069 0.709238 -0.965714 8 1 0 0.385703 1.395246 -1.752601 9 6 0 0.651620 -0.710710 -0.997273 10 1 0 0.394163 -1.370558 -1.798319 11 1 0 -0.846702 -2.425958 0.189644 12 1 0 -0.787148 2.426942 0.195692 13 6 0 -2.088646 -0.759029 -0.564156 14 1 0 -2.036318 -1.139240 -1.602316 15 1 0 -3.072791 -1.096011 -0.172909 16 6 0 -2.059737 0.784857 -0.568380 17 1 0 -1.993667 1.154699 -1.609422 18 1 0 -3.029326 1.160517 -0.177477 19 8 0 1.754175 1.158108 -0.238435 20 8 0 1.765411 -1.164385 -0.273695 21 6 0 2.336746 -0.009433 0.409087 22 1 0 3.416050 -0.001472 0.229484 23 1 0 2.017939 -0.030125 1.459924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9374732 1.0853903 1.0024144 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1947470348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 0.022887 -0.020677 -0.007327 Ang= 3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.315361828689E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9999 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 -0.000783256 0.019828243 -0.001922155 2 6 0.012234705 -0.010999477 -0.001752518 3 6 0.013565863 0.008101349 -0.002659608 4 6 -0.000793301 -0.018830328 -0.001982126 5 1 0.000786055 -0.000793383 0.001231319 6 1 0.000808590 0.000829766 0.000848115 7 6 -0.006502873 -0.004736662 0.005484625 8 1 -0.002648423 0.001428515 0.000942847 9 6 -0.007966277 0.009009421 0.007581175 10 1 -0.003258035 -0.003038569 0.002304590 11 1 -0.000264043 -0.003874586 -0.001162479 12 1 -0.000060172 0.003338014 -0.001242593 13 6 -0.003611045 0.000978789 -0.004900685 14 1 -0.000381195 -0.000488941 0.000016717 15 1 -0.000019252 -0.000756775 0.000023342 16 6 -0.004102208 0.000186290 -0.005287833 17 1 -0.000901694 0.000550719 -0.000146732 18 1 0.000025234 0.000745364 0.000077172 19 8 0.003217848 -0.001412829 0.003496996 20 8 0.002365918 -0.000580910 0.003236195 21 6 -0.002603895 0.000422457 -0.002929024 22 1 0.000040695 0.000028590 -0.001190870 23 1 0.000850760 0.000064943 -0.000066469 ------------------------------------------------------------------- Cartesian Forces: Max 0.019828243 RMS 0.005103606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013573211 RMS 0.002285349 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.03D-03 DEPred=-6.95D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 1.4270D+00 2.4478D+00 Trust test= 1.30D+00 RLast= 8.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00533 0.01011 0.01254 0.01661 Eigenvalues --- 0.01668 0.01817 0.02076 0.02617 0.02909 Eigenvalues --- 0.03165 0.03321 0.03542 0.03656 0.04753 Eigenvalues --- 0.04816 0.05339 0.06762 0.06887 0.07419 Eigenvalues --- 0.07577 0.07984 0.08349 0.08466 0.08513 Eigenvalues --- 0.10153 0.10267 0.10538 0.10856 0.11313 Eigenvalues --- 0.11494 0.12431 0.12639 0.15159 0.15720 Eigenvalues --- 0.15969 0.19812 0.20077 0.23313 0.25676 Eigenvalues --- 0.26057 0.28116 0.28603 0.30613 0.32906 Eigenvalues --- 0.32967 0.33018 0.33058 0.33192 0.33310 Eigenvalues --- 0.33380 0.33737 0.33804 0.33953 0.35678 Eigenvalues --- 0.36140 0.36213 0.36314 0.39219 0.43319 Eigenvalues --- 0.522221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43921129D-03 EMin= 3.35092785D-03 Quartic linear search produced a step of 0.37454. Iteration 1 RMS(Cart)= 0.04743491 RMS(Int)= 0.00232727 Iteration 2 RMS(Cart)= 0.00203852 RMS(Int)= 0.00158222 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00158222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158222 Iteration 1 RMS(Cart)= 0.00007623 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002377 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65810 -0.00316 -0.02593 -0.01485 -0.04044 2.61766 R2 2.60774 0.01357 0.00985 0.03825 0.04856 2.65630 R3 2.05272 0.00082 0.00196 0.00329 0.00524 2.05796 R4 3.99910 -0.01140 0.00000 0.00000 0.00000 3.99911 R5 2.04249 0.00338 -0.00327 0.01121 0.00794 2.05043 R6 2.83696 0.00606 -0.00686 0.02464 0.01827 2.85523 R7 2.64863 -0.00308 -0.02583 -0.01453 -0.04024 2.60839 R8 4.15740 -0.01295 0.00000 0.00000 0.00000 4.15740 R9 2.03910 0.00386 -0.00070 0.01186 0.01116 2.05026 R10 2.82907 0.00626 -0.00645 0.02512 0.01863 2.84771 R11 2.05416 0.00054 0.00207 0.00232 0.00439 2.05855 R12 2.02737 0.00100 -0.00183 0.00000 -0.00183 2.02554 R13 2.68420 -0.00439 -0.01961 -0.04636 -0.06571 2.61850 R14 2.66398 0.00274 0.00647 0.00158 0.00836 2.67234 R15 2.02064 0.00102 -0.00410 0.00051 -0.00359 2.01705 R16 2.65230 0.00259 0.00396 0.00071 0.00520 2.65750 R17 2.09161 0.00014 0.00020 0.00099 0.00119 2.09279 R18 2.10021 0.00028 0.00099 0.00160 0.00259 2.10280 R19 2.91804 0.00112 -0.00560 0.00838 0.00335 2.92139 R20 2.09147 0.00033 0.00016 0.00173 0.00189 2.09336 R21 2.09924 0.00024 0.00075 0.00144 0.00219 2.10142 R22 2.75267 -0.00303 0.00271 -0.00809 -0.00642 2.74625 R23 2.75572 -0.00263 0.00313 -0.00684 -0.00470 2.75102 R24 2.06769 0.00030 -0.00282 0.00173 -0.00109 2.06660 R25 2.07554 -0.00027 -0.00111 -0.00072 -0.00184 2.07370 A1 2.07155 -0.00187 0.00570 -0.00755 -0.00226 2.06929 A2 2.07617 0.00238 0.00394 0.01531 0.01767 2.09384 A3 2.12304 -0.00060 -0.01401 -0.00653 -0.02178 2.10126 A4 1.71917 0.00016 -0.02628 0.00115 -0.02305 1.69612 A5 2.08620 -0.00105 0.01224 0.00083 0.01092 2.09712 A6 2.06073 0.00283 0.01754 0.01824 0.03228 2.09301 A7 1.71772 0.00074 -0.00783 -0.00404 -0.01236 1.70536 A8 1.67843 -0.00127 -0.02501 -0.00512 -0.02937 1.64906 A9 2.04358 -0.00161 0.00165 -0.01551 -0.01618 2.02740 A10 1.69915 -0.00014 -0.02127 -0.00045 -0.01996 1.67920 A11 2.09136 -0.00073 0.01319 0.00332 0.01301 2.10437 A12 2.07486 0.00233 0.01992 0.01433 0.03071 2.10557 A13 1.69570 0.00142 -0.02699 0.00236 -0.02481 1.67089 A14 1.66471 -0.00175 -0.02105 -0.01003 -0.03051 1.63420 A15 2.04793 -0.00142 0.00090 -0.01456 -0.01738 2.03054 A16 2.07026 -0.00180 0.00527 -0.00635 -0.00170 2.06857 A17 2.12146 -0.00048 -0.01387 -0.00693 -0.02200 2.09946 A18 2.08096 0.00217 0.00492 0.01262 0.01614 2.09710 A19 1.62871 -0.00239 -0.06161 -0.04308 -0.10251 1.52620 A20 1.90829 0.00065 0.01595 -0.00121 0.01449 1.92278 A21 1.76988 0.00141 -0.02188 0.01401 -0.00740 1.76248 A22 2.24712 0.00075 0.03599 0.01348 0.04646 2.29358 A23 1.93709 0.00016 0.00837 0.00415 0.00452 1.94162 A24 1.89587 -0.00049 0.00472 0.00545 0.00920 1.90508 A25 1.84839 0.00287 -0.00768 0.01080 0.00279 1.85118 A26 1.64160 -0.00414 -0.04949 -0.06257 -0.10796 1.53364 A27 1.77663 0.00041 -0.01371 0.00813 -0.00497 1.77166 A28 2.25285 0.00100 0.03356 0.01972 0.04696 2.29982 A29 1.89868 0.00007 0.00619 0.01219 0.01652 1.91520 A30 1.95823 -0.00048 0.01121 -0.00278 0.00066 1.95889 A31 1.93742 0.00024 0.00296 0.00320 0.00634 1.94376 A32 1.89032 -0.00045 -0.00167 -0.00655 -0.00794 1.88238 A33 1.97376 -0.00033 0.00452 -0.00446 -0.00077 1.97299 A34 1.84201 -0.00029 -0.00247 -0.00480 -0.00738 1.83463 A35 1.91771 -0.00028 -0.00169 0.00686 0.00562 1.92334 A36 1.89726 0.00113 -0.00221 0.00557 0.00330 1.90056 A37 1.97860 -0.00118 0.00395 -0.00952 -0.00581 1.97279 A38 1.93147 0.00062 0.00126 0.00876 0.01010 1.94157 A39 1.89139 -0.00015 -0.00024 -0.00708 -0.00726 1.88413 A40 1.91537 0.00000 -0.00100 0.00862 0.00788 1.92325 A41 1.89737 0.00131 -0.00226 0.00525 0.00277 1.90014 A42 1.84429 -0.00052 -0.00218 -0.00611 -0.00831 1.83598 A43 1.86730 0.00024 -0.00017 0.00122 -0.00061 1.86670 A44 1.87160 -0.00015 -0.00026 -0.00313 -0.00459 1.86701 A45 1.84417 0.00046 0.00390 0.00642 0.00743 1.85160 A46 1.89200 -0.00052 0.00073 -0.00389 -0.00280 1.88920 A47 1.90109 0.00019 -0.00187 0.00022 -0.00070 1.90038 A48 1.89165 -0.00051 -0.00019 -0.00362 -0.00333 1.88832 A49 1.89581 0.00023 -0.00353 0.00110 -0.00161 1.89420 A50 2.03030 0.00018 0.00131 0.00044 0.00170 2.03200 D1 -1.13263 0.00104 0.00026 -0.00468 -0.00375 -1.13638 D2 -2.96107 0.00038 0.02166 -0.00085 0.02225 -2.93883 D3 0.64239 0.00040 -0.03821 -0.00517 -0.04382 0.59857 D4 1.84303 0.00041 -0.04654 0.00279 -0.04406 1.79897 D5 0.01460 -0.00026 -0.02514 0.00662 -0.01807 -0.00347 D6 -2.66513 -0.00024 -0.08502 0.00230 -0.08413 -2.74926 D7 -0.01734 0.00010 -0.00562 0.00792 0.00217 -0.01518 D8 2.96776 -0.00048 -0.04933 0.00418 -0.04406 2.92370 D9 -2.98836 0.00046 0.04203 -0.00191 0.03874 -2.94962 D10 -0.00325 -0.00012 -0.00169 -0.00565 -0.00749 -0.01075 D11 -2.97315 0.00131 0.01649 -0.00272 0.01339 -2.95976 D12 0.98489 0.00148 0.00200 0.00556 0.00764 0.99253 D13 -1.01506 0.00110 0.00041 -0.00682 -0.00473 -1.01979 D14 -0.84857 0.00045 0.01913 -0.00263 0.01585 -0.83272 D15 3.10947 0.00061 0.00464 0.00565 0.01011 3.11958 D16 1.10953 0.00024 0.00305 -0.00673 -0.00227 1.10726 D17 1.22173 -0.00135 0.01235 -0.02061 -0.00914 1.21259 D18 -1.10341 -0.00118 -0.00213 -0.01233 -0.01489 -1.11830 D19 -3.10336 -0.00156 -0.00372 -0.02471 -0.02727 -3.13062 D20 -0.60435 -0.00085 0.03752 -0.00137 0.03657 -0.56778 D21 -2.76497 -0.00045 0.03497 -0.01242 0.02265 -2.74232 D22 1.50359 -0.00007 0.03703 -0.00581 0.03134 1.53492 D23 1.19456 -0.00073 -0.00193 0.00132 -0.00059 1.19397 D24 -0.96606 -0.00033 -0.00448 -0.00974 -0.01451 -0.98057 D25 -2.98069 0.00005 -0.00242 -0.00312 -0.00582 -2.98651 D26 2.98785 -0.00094 -0.02460 -0.00963 -0.03349 2.95435 D27 0.82722 -0.00054 -0.02716 -0.02069 -0.04741 0.77981 D28 -1.18741 -0.00016 -0.02509 -0.01407 -0.03872 -1.22613 D29 1.13234 -0.00173 0.01750 -0.01098 0.00542 1.13776 D30 -1.85647 -0.00093 0.06062 -0.00559 0.05507 -1.80140 D31 2.92371 -0.00033 -0.02342 -0.00760 -0.03312 2.89059 D32 -0.06510 0.00047 0.01970 -0.00221 0.01653 -0.04857 D33 -0.61861 -0.00015 0.04842 -0.00235 0.04658 -0.57203 D34 2.67577 0.00065 0.09155 0.00305 0.09622 2.77199 D35 -0.98675 -0.00128 -0.00538 -0.00607 -0.01057 -0.99732 D36 2.98150 -0.00153 -0.01429 -0.00332 -0.01827 2.96322 D37 0.99728 -0.00003 -0.00724 0.01440 0.00655 1.00383 D38 -3.10632 -0.00082 -0.00550 -0.00994 -0.01466 -3.12098 D39 0.86193 -0.00107 -0.01441 -0.00718 -0.02236 0.83957 D40 -1.12229 0.00043 -0.00736 0.01054 0.00246 -1.11982 D41 1.10916 0.00073 0.00518 0.00649 0.01187 1.12103 D42 -1.20578 0.00048 -0.00373 0.00924 0.00417 -1.20161 D43 3.09319 0.00198 0.00332 0.02696 0.02899 3.12218 D44 2.75630 0.00015 -0.04146 0.00530 -0.03654 2.71976 D45 -1.51235 -0.00032 -0.04376 -0.00254 -0.04659 -1.55893 D46 0.59160 0.00058 -0.04481 -0.00288 -0.04837 0.54323 D47 0.98538 0.00084 -0.01009 0.00869 -0.00076 0.98462 D48 2.99992 0.00037 -0.01239 0.00085 -0.01081 2.98911 D49 -1.17932 0.00128 -0.01344 0.00050 -0.01259 -1.19192 D50 -0.77613 0.00045 0.03270 0.01430 0.04629 -0.72984 D51 1.23841 -0.00002 0.03039 0.00646 0.03624 1.27465 D52 -2.94083 0.00089 0.02934 0.00612 0.03446 -2.90638 D53 -0.00101 -0.00005 -0.00029 0.00190 0.00148 0.00046 D54 1.90202 -0.00257 -0.05530 -0.06473 -0.12391 1.77811 D55 -1.89903 -0.00185 0.01618 -0.01733 -0.00112 -1.90015 D56 -1.94040 0.00227 0.04695 0.05651 0.10641 -1.83400 D57 -0.03737 -0.00026 -0.00806 -0.01011 -0.01898 -0.05635 D58 2.44477 0.00046 0.06342 0.03728 0.10381 2.54857 D59 1.91612 0.00167 -0.01569 0.02034 0.00463 1.92075 D60 -2.46403 -0.00085 -0.07070 -0.04629 -0.12076 -2.58479 D61 0.01810 -0.00013 0.00078 0.00111 0.00203 0.02013 D62 1.81891 0.00154 0.03163 0.04736 0.07839 1.89730 D63 -2.75237 -0.00046 -0.04411 0.00680 -0.03599 -2.78835 D64 -0.19025 0.00034 0.02195 0.04010 0.06207 -0.12818 D65 -1.78475 -0.00362 -0.01075 -0.06219 -0.07225 -1.85699 D66 0.16154 -0.00021 -0.02320 -0.04214 -0.06543 0.09610 D67 2.76365 0.00095 0.04746 0.00473 0.04945 2.81309 D68 0.00640 0.00003 0.00310 0.00376 0.00681 0.01321 D69 2.17579 -0.00002 0.00685 0.01492 0.02190 2.19769 D70 -2.09814 0.00008 0.00242 0.01522 0.01781 -2.08033 D71 -2.16906 0.00017 -0.00276 -0.00243 -0.00533 -2.17439 D72 0.00034 0.00012 0.00099 0.00873 0.00976 0.01009 D73 2.00958 0.00022 -0.00344 0.00903 0.00567 2.01525 D74 2.10639 0.00004 0.00238 -0.00352 -0.00142 2.10497 D75 -2.00740 -0.00002 0.00613 0.00764 0.01367 -1.99373 D76 0.00184 0.00008 0.00170 0.00794 0.00958 0.01143 D77 0.28306 -0.00034 -0.03606 -0.06493 -0.10065 0.18241 D78 2.30777 -0.00094 -0.03399 -0.06771 -0.10207 2.20570 D79 -1.75084 -0.00095 -0.03311 -0.06968 -0.10233 -1.85316 D80 -0.27280 0.00032 0.03650 0.06629 0.10217 -0.17063 D81 -2.29774 0.00092 0.03379 0.06925 0.10324 -2.19451 D82 1.76467 0.00089 0.03467 0.07041 0.10443 1.86910 Item Value Threshold Converged? Maximum Force 0.014034 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.255371 0.001800 NO RMS Displacement 0.047601 0.001200 NO Predicted change in Energy=-2.531650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375288 0.741266 1.328222 2 6 0 -0.824983 1.403668 0.197826 3 6 0 -0.793850 -1.323178 0.189469 4 6 0 -0.351129 -0.664147 1.318588 5 1 0 0.126622 1.295535 2.119961 6 1 0 0.178827 -1.209917 2.098291 7 6 0 0.726688 0.789472 -1.103533 8 1 0 0.353379 1.505183 -1.808731 9 6 0 0.792414 -0.593866 -1.149137 10 1 0 0.449706 -1.298465 -1.873974 11 1 0 -0.580329 -2.377244 0.046390 12 1 0 -0.681307 2.474728 0.100352 13 6 0 -1.902232 -0.745209 -0.652146 14 1 0 -1.855017 -1.118977 -1.693556 15 1 0 -2.868377 -1.124673 -0.251165 16 6 0 -1.927876 0.800469 -0.640423 17 1 0 -1.903821 1.191194 -1.676707 18 1 0 -2.900795 1.140876 -0.223108 19 8 0 1.862094 1.285693 -0.422052 20 8 0 1.948339 -1.036553 -0.481671 21 6 0 2.567693 0.136105 0.118794 22 1 0 3.607229 0.183150 -0.217523 23 1 0 2.406602 0.098630 1.203616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385206 0.000000 3 C 2.394553 2.727037 0.000000 4 C 1.405654 2.399272 1.380302 0.000000 5 H 1.089026 2.147521 3.381084 2.170437 0.000000 6 H 2.169601 3.383819 2.145352 1.089337 2.506089 7 C 2.670226 2.116236 2.906404 3.023469 3.317693 8 H 3.309834 2.329188 3.648091 3.870717 3.940811 9 C 3.046870 2.901796 2.199999 2.720716 3.834072 10 H 3.885252 3.635755 2.409324 3.352036 4.773336 11 H 3.377906 3.791845 1.084951 2.146095 4.276539 12 H 2.146206 1.085041 3.800618 3.383142 2.474281 13 C 2.909128 2.549626 1.506942 2.509240 3.995680 14 H 3.844639 3.316931 2.171072 3.397287 4.929469 15 H 3.491659 3.281701 2.130076 3.002124 4.522130 16 C 2.507907 1.510921 2.546491 2.910147 3.476459 17 H 3.401241 2.173226 3.322155 3.850316 4.306770 18 H 2.990736 2.134301 3.268180 3.483638 3.831337 19 O 2.892359 2.760172 3.772825 3.424918 3.077952 20 O 3.440291 3.756023 2.837637 2.944005 3.940276 21 C 3.238838 3.622597 3.665307 3.255676 3.362703 22 H 4.308279 4.615917 4.669493 4.329682 4.337725 23 H 2.857871 3.627379 3.645947 2.863587 2.733236 6 7 8 9 10 6 H 0.000000 7 C 3.814366 0.000000 8 H 4.760994 1.071870 0.000000 9 C 3.361815 1.385649 2.243618 0.000000 10 H 3.982475 2.242717 2.806061 1.067379 0.000000 11 H 2.479773 3.613684 4.403013 2.548361 2.431570 12 H 4.278808 2.504371 2.378064 3.626202 4.406147 13 C 3.480182 3.077371 3.389651 2.744270 2.707502 14 H 4.303823 3.264277 3.431690 2.753366 2.318732 15 H 3.848723 4.161126 4.440931 3.806508 3.697755 16 C 3.997550 2.694680 2.658136 3.098860 3.402950 17 H 4.934913 2.722037 2.282755 3.276347 3.431677 18 H 4.516547 3.749302 3.638210 4.184095 4.461121 19 O 3.926015 1.414142 2.060892 2.281580 3.283411 20 O 3.133278 2.283311 3.281068 1.406288 2.062281 21 C 3.381843 2.304402 3.239277 2.300461 3.242681 22 H 4.365498 3.074111 3.855808 3.065101 3.861213 23 H 2.734177 2.936377 3.907474 2.936086 3.905494 11 12 13 14 15 11 H 0.000000 12 H 4.853323 0.000000 13 C 2.213350 3.524898 0.000000 14 H 2.497094 4.184545 1.107459 0.000000 15 H 2.625384 4.226408 1.112751 1.762788 0.000000 16 C 3.519298 2.214909 1.545936 2.190587 2.177668 17 H 4.177851 2.509968 2.190749 2.310747 2.885442 18 H 4.223075 2.609582 2.176814 2.891852 2.265955 19 O 4.427412 2.855800 4.283416 4.606091 5.311913 20 O 2.910405 4.425254 3.865337 3.992615 4.823033 21 C 4.028921 4.003185 4.620745 4.941680 5.592610 22 H 4.915375 4.872773 5.604008 5.806061 6.606437 23 H 4.048566 4.049471 4.766757 5.295052 5.606984 16 17 18 19 20 16 C 0.000000 17 H 1.107758 0.000000 18 H 1.112026 1.763360 0.000000 19 O 3.827140 3.970542 4.769242 0.000000 20 O 4.292423 4.607613 5.321856 2.324612 0.000000 21 C 4.607377 4.932694 5.570532 1.453250 1.455777 22 H 5.585456 5.789391 6.578119 2.074351 2.075902 23 H 4.762432 5.298085 5.593772 2.085283 2.082988 21 22 23 21 C 0.000000 22 H 1.093599 0.000000 23 H 1.097357 1.862334 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 -0.575388 0.705266 1.444023 2 6 0 -0.971043 1.362688 0.290745 3 6 0 -1.017128 -1.363775 0.322497 4 6 0 -0.590869 -0.700257 1.455317 5 1 0 -0.082572 1.257283 2.243014 6 1 0 -0.100904 -1.248688 2.258943 7 6 0 0.601919 0.685631 -0.952573 8 1 0 0.270994 1.400674 -1.679285 9 6 0 0.629703 -0.699537 -0.976246 10 1 0 0.289619 -1.405239 -1.701246 11 1 0 -0.829323 -2.425452 0.201297 12 1 0 -0.794070 2.427706 0.182444 13 6 0 -2.082188 -0.767941 -0.561529 14 1 0 -2.013542 -1.158694 -1.595485 15 1 0 -3.070617 -1.114110 -0.185512 16 6 0 -2.064270 0.777850 -0.572796 17 1 0 -1.997209 1.151927 -1.613323 18 1 0 -3.039526 1.151624 -0.190996 19 8 0 1.729423 1.160250 -0.243158 20 8 0 1.751472 -1.164138 -0.266722 21 6 0 2.385086 -0.000238 0.335902 22 1 0 3.435409 0.012615 0.031572 23 1 0 2.189647 -0.016675 1.415590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515233 1.0897062 1.0019501 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7365378141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.003131 -0.006944 -0.001526 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.566937631777E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 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 -0.000184263 0.009816806 0.001296528 2 6 -0.004944640 -0.003746150 0.003392343 3 6 -0.001728078 0.000385895 0.000042633 4 6 0.000617968 -0.008929885 0.001195345 5 1 -0.000465500 -0.001403751 0.000092253 6 1 -0.000648073 0.001296323 0.000153394 7 6 0.007433406 0.006353845 -0.005591943 8 1 -0.000746903 0.001504879 -0.000865966 9 6 0.003435753 -0.002181219 -0.003581361 10 1 -0.001728081 -0.003066505 0.000117880 11 1 -0.001725633 -0.002195872 0.000553267 12 1 -0.000829219 0.002242776 -0.000223736 13 6 -0.001620189 0.000919437 -0.000423331 14 1 0.000274551 0.000056220 0.000935726 15 1 0.000765553 -0.000053325 0.000062306 16 6 -0.001533922 -0.000468689 -0.000465381 17 1 0.000034487 -0.000154320 0.001056342 18 1 0.000762727 0.000206606 0.000194945 19 8 0.001512892 0.000732276 0.001379379 20 8 0.001589335 -0.001535293 0.001707148 21 6 -0.001715749 0.000032640 -0.000705841 22 1 0.001240230 0.000107949 -0.000651775 23 1 0.000203350 0.000079357 0.000329846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009816806 RMS 0.002556914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008176718 RMS 0.001330854 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.52D-03 DEPred=-2.53D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 2.4000D+00 1.4711D+00 Trust test= 9.94D-01 RLast= 4.90D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00524 0.01022 0.01241 0.01651 Eigenvalues --- 0.01667 0.01813 0.01990 0.02402 0.02822 Eigenvalues --- 0.03020 0.03254 0.03434 0.03859 0.04653 Eigenvalues --- 0.04814 0.05272 0.06903 0.07024 0.07546 Eigenvalues --- 0.07625 0.07956 0.08060 0.08424 0.08474 Eigenvalues --- 0.10072 0.10198 0.10700 0.11036 0.11364 Eigenvalues --- 0.11597 0.12689 0.12795 0.14999 0.15484 Eigenvalues --- 0.15875 0.19922 0.20511 0.25112 0.25683 Eigenvalues --- 0.26415 0.28098 0.28692 0.30825 0.32479 Eigenvalues --- 0.32919 0.33029 0.33124 0.33192 0.33290 Eigenvalues --- 0.33380 0.33800 0.33898 0.33936 0.35749 Eigenvalues --- 0.36213 0.36296 0.36624 0.39361 0.43410 Eigenvalues --- 0.484841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05321684D-03 EMin= 3.32886503D-03 Quartic linear search produced a step of 0.01247. Iteration 1 RMS(Cart)= 0.01466356 RMS(Int)= 0.00017126 Iteration 2 RMS(Cart)= 0.00017147 RMS(Int)= 0.00007667 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007667 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61766 -0.00009 -0.00050 -0.00397 -0.00448 2.61318 R2 2.65630 0.00630 0.00061 0.01680 0.01738 2.67368 R3 2.05796 -0.00086 0.00007 -0.00220 -0.00214 2.05582 R4 3.99911 0.00818 0.00000 0.00000 0.00000 3.99911 R5 2.05043 0.00212 0.00010 0.00766 0.00776 2.05819 R6 2.85523 0.00037 0.00023 -0.00064 -0.00037 2.85486 R7 2.60839 0.00046 -0.00050 -0.00124 -0.00177 2.60662 R8 4.15740 0.00541 0.00000 0.00000 0.00000 4.15740 R9 2.05026 0.00172 0.00014 0.00654 0.00668 2.05694 R10 2.84771 0.00061 0.00023 0.00107 0.00131 2.84901 R11 2.05855 -0.00085 0.00005 -0.00231 -0.00226 2.05629 R12 2.02554 0.00183 -0.00002 0.00513 0.00511 2.03065 R13 2.61850 0.00693 -0.00082 0.02517 0.02436 2.64285 R14 2.67234 0.00121 0.00010 0.00305 0.00315 2.67550 R15 2.01705 0.00250 -0.00004 0.00728 0.00723 2.02429 R16 2.65750 0.00177 0.00006 0.00429 0.00437 2.66187 R17 2.09279 -0.00089 0.00001 -0.00283 -0.00281 2.08998 R18 2.10280 -0.00062 0.00003 -0.00203 -0.00199 2.10080 R19 2.92139 0.00032 0.00004 -0.00512 -0.00502 2.91638 R20 2.09336 -0.00104 0.00002 -0.00319 -0.00317 2.09019 R21 2.10142 -0.00053 0.00003 -0.00179 -0.00176 2.09966 R22 2.74625 0.00088 -0.00008 -0.00064 -0.00075 2.74550 R23 2.75102 0.00109 -0.00006 0.00007 -0.00002 2.75100 R24 2.06660 0.00138 -0.00001 0.00420 0.00419 2.07079 R25 2.07370 0.00029 -0.00002 0.00068 0.00066 2.07437 A1 2.06929 -0.00050 -0.00003 -0.00621 -0.00619 2.06310 A2 2.09384 0.00145 0.00022 0.01280 0.01297 2.10681 A3 2.10126 -0.00085 -0.00027 -0.00430 -0.00464 2.09662 A4 1.69612 0.00133 -0.00029 0.00869 0.00840 1.70452 A5 2.09712 -0.00020 0.00014 -0.00029 -0.00024 2.09688 A6 2.09301 -0.00029 0.00040 0.00429 0.00458 2.09759 A7 1.70536 -0.00063 -0.00015 0.00159 0.00147 1.70683 A8 1.64906 0.00027 -0.00037 0.00883 0.00842 1.65748 A9 2.02740 0.00011 -0.00020 -0.01139 -0.01161 2.01578 A10 1.67920 0.00097 -0.00025 0.00324 0.00299 1.68218 A11 2.10437 -0.00006 0.00016 0.00085 0.00083 2.10521 A12 2.10557 -0.00054 0.00038 0.00233 0.00267 2.10824 A13 1.67089 0.00020 -0.00031 0.01667 0.01644 1.68733 A14 1.63420 -0.00004 -0.00038 0.00263 0.00219 1.63639 A15 2.03054 0.00024 -0.00022 -0.01019 -0.01047 2.02007 A16 2.06857 -0.00048 -0.00002 -0.00496 -0.00496 2.06360 A17 2.09946 -0.00078 -0.00027 -0.00442 -0.00475 2.09471 A18 2.09710 0.00136 0.00020 0.01148 0.01165 2.10875 A19 1.52620 0.00079 -0.00128 -0.01010 -0.01127 1.51493 A20 1.92278 -0.00250 0.00018 -0.01450 -0.01427 1.90851 A21 1.76248 0.00182 -0.00009 0.00716 0.00706 1.76955 A22 2.29358 0.00027 0.00058 0.01008 0.01040 2.30398 A23 1.94162 0.00023 0.00006 0.00448 0.00447 1.94608 A24 1.90508 -0.00028 0.00011 -0.00267 -0.00260 1.90248 A25 1.85118 0.00067 0.00003 0.00477 0.00481 1.85599 A26 1.53364 -0.00158 -0.00135 -0.03480 -0.03590 1.49775 A27 1.77166 0.00083 -0.00006 -0.00052 -0.00050 1.77116 A28 2.29982 0.00078 0.00059 0.01733 0.01760 2.31742 A29 1.91520 -0.00076 0.00021 -0.00137 -0.00128 1.91392 A30 1.95889 0.00013 0.00001 0.00020 -0.00016 1.95873 A31 1.94376 -0.00042 0.00008 -0.00263 -0.00254 1.94123 A32 1.88238 -0.00054 -0.00010 -0.00560 -0.00571 1.87668 A33 1.97299 0.00070 -0.00001 -0.00039 -0.00042 1.97257 A34 1.83463 0.00020 -0.00009 0.00128 0.00117 1.83580 A35 1.92334 0.00016 0.00007 0.00385 0.00391 1.92724 A36 1.90056 -0.00015 0.00004 0.00354 0.00360 1.90416 A37 1.97279 0.00064 -0.00007 -0.00208 -0.00213 1.97067 A38 1.94157 -0.00032 0.00013 0.00029 0.00040 1.94197 A39 1.88413 -0.00059 -0.00009 -0.00723 -0.00732 1.87681 A40 1.92325 0.00009 0.00010 0.00435 0.00444 1.92769 A41 1.90014 -0.00003 0.00003 0.00415 0.00415 1.90429 A42 1.83598 0.00015 -0.00010 0.00055 0.00043 1.83641 A43 1.86670 -0.00054 -0.00001 0.00057 0.00039 1.86708 A44 1.86701 -0.00058 -0.00006 -0.00117 -0.00137 1.86564 A45 1.85160 0.00226 0.00009 0.01083 0.01076 1.86236 A46 1.88920 -0.00054 -0.00003 -0.00316 -0.00315 1.88605 A47 1.90038 -0.00058 -0.00001 -0.00178 -0.00177 1.89861 A48 1.88832 -0.00040 -0.00004 -0.00249 -0.00247 1.88586 A49 1.89420 -0.00051 -0.00002 -0.00056 -0.00058 1.89362 A50 2.03200 0.00002 0.00002 -0.00151 -0.00150 2.03050 D1 -1.13638 -0.00074 -0.00005 -0.00949 -0.00956 -1.14594 D2 -2.93883 -0.00077 0.00028 -0.01675 -0.01651 -2.95534 D3 0.59857 0.00031 -0.00055 0.00709 0.00655 0.60513 D4 1.79897 -0.00037 -0.00055 0.00240 0.00186 1.80083 D5 -0.00347 -0.00040 -0.00023 -0.00486 -0.00509 -0.00857 D6 -2.74926 0.00068 -0.00105 0.01898 0.01797 -2.73129 D7 -0.01518 -0.00003 0.00003 0.00223 0.00224 -0.01293 D8 2.92370 0.00070 -0.00055 0.01523 0.01460 2.93830 D9 -2.94962 -0.00069 0.00048 -0.01179 -0.01126 -2.96088 D10 -0.01075 0.00004 -0.00009 0.00121 0.00110 -0.00965 D11 -2.95976 0.00043 0.00017 0.00778 0.00806 -2.95170 D12 0.99253 0.00049 0.00010 0.00552 0.00561 0.99814 D13 -1.01979 0.00087 -0.00006 0.01061 0.01061 -1.00918 D14 -0.83272 0.00039 0.00020 0.00992 0.01019 -0.82253 D15 3.11958 0.00045 0.00013 0.00766 0.00773 3.12731 D16 1.10726 0.00083 -0.00003 0.01275 0.01273 1.11999 D17 1.21259 0.00046 -0.00011 0.00023 0.00020 1.21279 D18 -1.11830 0.00051 -0.00019 -0.00203 -0.00226 -1.12056 D19 -3.13062 0.00089 -0.00034 0.00307 0.00274 -3.12788 D20 -0.56778 -0.00066 0.00046 -0.01159 -0.01115 -0.57893 D21 -2.74232 -0.00102 0.00028 -0.01602 -0.01574 -2.75806 D22 1.53492 -0.00070 0.00039 -0.01264 -0.01225 1.52267 D23 1.19397 0.00100 -0.00001 0.00470 0.00473 1.19870 D24 -0.98057 0.00063 -0.00018 0.00028 0.00014 -0.98043 D25 -2.98651 0.00096 -0.00007 0.00365 0.00363 -2.98288 D26 2.95435 0.00044 -0.00042 0.00906 0.00860 2.96295 D27 0.77981 0.00008 -0.00059 0.00464 0.00401 0.78382 D28 -1.22613 0.00041 -0.00048 0.00801 0.00750 -1.21863 D29 1.13776 0.00032 0.00007 -0.00133 -0.00134 1.13642 D30 -1.80140 -0.00015 0.00069 -0.01241 -0.01182 -1.81322 D31 2.89059 0.00114 -0.00041 0.02057 0.02018 2.91078 D32 -0.04857 0.00067 0.00021 0.00949 0.00970 -0.03886 D33 -0.57203 -0.00013 0.00058 -0.00687 -0.00628 -0.57831 D34 2.77199 -0.00060 0.00120 -0.01795 -0.01676 2.75524 D35 -0.99732 -0.00018 -0.00013 -0.00479 -0.00488 -1.00220 D36 2.96322 -0.00058 -0.00023 -0.01174 -0.01202 2.95120 D37 1.00383 -0.00042 0.00008 -0.00480 -0.00478 0.99906 D38 -3.12098 -0.00033 -0.00018 -0.00942 -0.00956 -3.13054 D39 0.83957 -0.00074 -0.00028 -0.01637 -0.01671 0.82286 D40 -1.11982 -0.00058 0.00003 -0.00943 -0.00946 -1.12928 D41 1.12103 -0.00059 0.00015 -0.00152 -0.00137 1.11966 D42 -1.20161 -0.00100 0.00005 -0.00848 -0.00852 -1.21013 D43 3.12218 -0.00084 0.00036 -0.00154 -0.00127 3.12091 D44 2.71976 0.00086 -0.00046 0.00737 0.00687 2.72663 D45 -1.55893 0.00056 -0.00058 0.00425 0.00363 -1.55530 D46 0.54323 0.00043 -0.00060 0.00461 0.00399 0.54722 D47 0.98462 -0.00017 -0.00001 0.00158 0.00158 0.98620 D48 2.98911 -0.00047 -0.00013 -0.00154 -0.00166 2.98745 D49 -1.19192 -0.00060 -0.00016 -0.00118 -0.00130 -1.19322 D50 -0.72984 -0.00041 0.00058 -0.01712 -0.01650 -0.74634 D51 1.27465 -0.00071 0.00045 -0.02024 -0.01974 1.25491 D52 -2.90638 -0.00083 0.00043 -0.01987 -0.01938 -2.92575 D53 0.00046 -0.00004 0.00002 0.00122 0.00124 0.00171 D54 1.77811 -0.00127 -0.00154 -0.03537 -0.03715 1.74096 D55 -1.90015 -0.00099 -0.00001 0.00012 0.00007 -1.90008 D56 -1.83400 0.00117 0.00133 0.02452 0.02600 -1.80799 D57 -0.05635 -0.00006 -0.00024 -0.01207 -0.01239 -0.06874 D58 2.54857 0.00021 0.00129 0.02341 0.02483 2.57340 D59 1.92075 0.00070 0.00006 0.00097 0.00109 1.92184 D60 -2.58479 -0.00053 -0.00151 -0.03561 -0.03730 -2.62209 D61 0.02013 -0.00025 0.00003 -0.00013 -0.00008 0.02005 D62 1.89730 -0.00143 0.00098 0.00484 0.00573 1.90303 D63 -2.78835 0.00019 -0.00045 -0.00245 -0.00288 -2.79123 D64 -0.12818 0.00062 0.00077 0.01876 0.01942 -0.10876 D65 -1.85699 -0.00108 -0.00090 -0.02318 -0.02398 -1.88098 D66 0.09610 -0.00021 -0.00082 -0.01856 -0.01929 0.07682 D67 2.81309 0.00029 0.00062 0.01537 0.01578 2.82887 D68 0.01321 0.00003 0.00008 0.00405 0.00415 0.01736 D69 2.19769 0.00017 0.00027 0.00627 0.00654 2.20424 D70 -2.08033 0.00039 0.00022 0.01165 0.01188 -2.06845 D71 -2.17439 -0.00006 -0.00007 0.00481 0.00476 -2.16963 D72 0.01009 0.00007 0.00012 0.00703 0.00716 0.01725 D73 2.01525 0.00029 0.00007 0.01241 0.01249 2.02774 D74 2.10497 -0.00031 -0.00002 -0.00083 -0.00085 2.10413 D75 -1.99373 -0.00017 0.00017 0.00139 0.00155 -1.99218 D76 0.01143 0.00005 0.00012 0.00676 0.00689 0.01832 D77 0.18241 -0.00042 -0.00125 -0.02803 -0.02934 0.15307 D78 2.20570 0.00000 -0.00127 -0.02695 -0.02827 2.17744 D79 -1.85316 -0.00073 -0.00128 -0.03221 -0.03348 -1.88664 D80 -0.17063 0.00029 0.00127 0.02822 0.02952 -0.14111 D81 -2.19451 -0.00004 0.00129 0.02760 0.02891 -2.16560 D82 1.86910 0.00054 0.00130 0.03153 0.03281 1.90192 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.086963 0.001800 NO RMS Displacement 0.014676 0.001200 NO Predicted change in Energy=-5.433277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381799 0.743262 1.329359 2 6 0 -0.825099 1.397554 0.194625 3 6 0 -0.796331 -1.323362 0.185558 4 6 0 -0.359848 -0.671386 1.320044 5 1 0 0.107156 1.291689 2.131647 6 1 0 0.154378 -1.213065 2.111379 7 6 0 0.736872 0.801768 -1.102964 8 1 0 0.353653 1.525504 -1.798709 9 6 0 0.798006 -0.594835 -1.143854 10 1 0 0.435801 -1.318677 -1.845527 11 1 0 -0.601484 -2.385235 0.046766 12 1 0 -0.694574 2.474539 0.098136 13 6 0 -1.902222 -0.744575 -0.660000 14 1 0 -1.849980 -1.119814 -1.699056 15 1 0 -2.865631 -1.128702 -0.259801 16 6 0 -1.928624 0.798410 -0.645349 17 1 0 -1.907461 1.195077 -1.677639 18 1 0 -2.896354 1.141606 -0.220798 19 8 0 1.873402 1.293094 -0.416364 20 8 0 1.951340 -1.038693 -0.467860 21 6 0 2.584050 0.139325 0.107642 22 1 0 3.616718 0.182183 -0.256458 23 1 0 2.452621 0.108075 1.197005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382836 0.000000 3 C 2.398135 2.721083 0.000000 4 C 1.414849 2.400738 1.379366 0.000000 5 H 1.087895 2.152293 3.382609 2.174962 0.000000 6 H 2.173995 3.383586 2.150535 1.088142 2.505281 7 C 2.677880 2.116235 2.920133 3.040386 3.331557 8 H 3.307205 2.319312 3.657296 3.880984 3.945014 9 C 3.049463 2.897518 2.199999 2.723468 3.842546 10 H 3.872979 3.623535 2.375600 3.327594 4.768641 11 H 3.388332 3.792276 1.088486 2.148697 4.285869 12 H 2.147338 1.089148 3.800270 3.391452 2.485372 13 C 2.912541 2.545446 1.507633 2.510946 3.997157 14 H 3.846804 3.312635 2.168727 3.396549 4.931533 15 H 3.492721 3.279061 2.125615 2.997332 4.518272 16 C 2.509020 1.510727 2.544486 2.912753 3.478424 17 H 3.402031 2.172067 3.323950 3.855502 4.310299 18 H 2.980713 2.127952 3.263631 3.477787 3.818062 19 O 2.904444 2.768778 3.786242 3.444082 3.100321 20 O 3.442222 3.752706 2.838606 2.945013 3.948308 21 C 3.263983 3.634970 3.684087 3.285377 3.399933 22 H 4.337944 4.627131 4.683700 4.361996 4.387605 23 H 2.907734 3.662100 3.691575 2.921075 2.788496 6 7 8 9 10 6 H 0.000000 7 C 3.838078 0.000000 8 H 4.777892 1.074575 0.000000 9 C 3.375353 1.398538 2.263211 0.000000 10 H 3.968307 2.266789 2.845752 1.071207 0.000000 11 H 2.491573 3.642809 4.428537 2.565478 2.407131 12 H 4.286291 2.507956 2.365897 3.631996 4.409542 13 C 3.482762 3.090665 3.396894 2.747320 2.683546 14 H 4.306456 3.277134 3.444363 2.756026 2.299085 15 H 3.840582 4.173208 4.447116 3.806415 3.667433 16 C 3.998059 2.704495 2.658514 3.102282 3.393080 17 H 4.940342 2.734491 2.288335 3.287592 3.440642 18 H 4.504496 3.754202 3.633143 4.185159 4.449269 19 O 3.952893 1.415811 2.067494 2.291287 3.306139 20 O 3.148325 2.294686 3.301343 1.408601 2.067176 21 C 3.427422 2.305745 3.245048 2.301127 3.248941 22 H 4.420539 3.064958 3.851057 3.055547 3.859528 23 H 2.804178 2.952094 3.922891 2.951517 3.919208 11 12 13 14 15 11 H 0.000000 12 H 4.860937 0.000000 13 C 2.209797 3.520778 0.000000 14 H 2.491571 4.181416 1.105970 0.000000 15 H 2.607531 4.221961 1.111697 1.761556 0.000000 16 C 3.517942 2.210218 1.543280 2.189992 2.177243 17 H 4.183034 2.502298 2.190403 2.315703 2.885880 18 H 4.216233 2.593505 2.176896 2.897268 2.270851 19 O 4.457539 2.873156 4.297301 4.618550 5.324288 20 O 2.931710 4.434412 3.869543 3.996555 4.822302 21 C 4.065062 4.025256 4.636506 4.950778 5.607310 22 H 4.947404 4.895699 5.610742 5.801816 6.613568 23 H 4.106970 4.088093 4.810420 5.329846 5.651169 16 17 18 19 20 16 C 0.000000 17 H 1.106081 0.000000 18 H 1.111093 1.761577 0.000000 19 O 3.840905 3.986897 4.776167 0.000000 20 O 4.296576 4.619917 5.321172 2.333658 0.000000 21 C 4.622295 4.947272 5.580973 1.452854 1.455765 22 H 5.593013 5.793294 6.583454 2.073365 2.075744 23 H 4.802722 5.334366 5.629377 2.083920 2.082819 21 22 23 21 C 0.000000 22 H 1.095814 0.000000 23 H 1.097707 1.863643 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 -0.581424 0.694357 1.451692 2 6 0 -0.968373 1.356572 0.301050 3 6 0 -1.026506 -1.363888 0.304269 4 6 0 -0.604519 -0.720301 1.448983 5 1 0 -0.100101 1.231059 2.266428 6 1 0 -0.132529 -1.273999 2.258117 7 6 0 0.612944 0.704579 -0.945060 8 1 0 0.274718 1.436556 -1.655359 9 6 0 0.630543 -0.693457 -0.978192 10 1 0 0.267126 -1.409002 -1.687704 11 1 0 -0.861588 -2.432137 0.176022 12 1 0 -0.800508 2.428334 0.204140 13 6 0 -2.086718 -0.754516 -0.577532 14 1 0 -2.014538 -1.136600 -1.612893 15 1 0 -3.073807 -1.105653 -0.205743 16 6 0 -2.064123 0.788581 -0.570165 17 1 0 -1.998475 1.179026 -1.602957 18 1 0 -3.032982 1.164652 -0.177214 19 8 0 1.742938 1.162962 -0.225672 20 8 0 1.747697 -1.170360 -0.264968 21 6 0 2.399785 -0.010154 0.324907 22 1 0 3.444022 -0.002130 -0.007228 23 1 0 2.233928 -0.031561 1.409800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9482044 1.0842829 0.9957139 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2273750395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005177 0.000923 0.001682 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.617187501160E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 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 -0.000185420 0.000995819 0.001777113 2 6 -0.005150230 0.000695734 0.003630455 3 6 -0.002488305 -0.001912140 0.001858251 4 6 0.000101091 -0.001056235 0.000680070 5 1 -0.000108676 -0.001059518 -0.000499560 6 1 -0.000235933 0.000952495 -0.000419655 7 6 0.007874682 -0.007149888 -0.004809868 8 1 0.000760212 -0.000611889 -0.000200626 9 6 0.003705965 0.008936154 -0.002608175 10 1 0.000086383 -0.000010806 0.000499441 11 1 -0.001013702 -0.000426665 0.000703548 12 1 -0.000271515 0.000588636 0.000059740 13 6 -0.000785271 0.000334444 0.000042941 14 1 0.000148031 0.000071390 0.000088684 15 1 -0.000044945 -0.000011263 0.000042190 16 6 -0.000721982 -0.000339073 0.000070130 17 1 0.000109314 -0.000150282 0.000229090 18 1 -0.000133174 0.000067120 0.000139228 19 8 -0.000896986 -0.001528840 -0.000748823 20 8 -0.001014021 0.001653799 -0.000398706 21 6 -0.000278577 -0.000071229 0.000017740 22 1 0.000566367 0.000020603 -0.000243920 23 1 -0.000023309 0.000011632 0.000090712 ------------------------------------------------------------------- Cartesian Forces: Max 0.008936154 RMS 0.002124590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008345902 RMS 0.001037362 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 Update second derivatives using D2CorX and points 4 5 6 DE= -5.02D-04 DEPred=-5.43D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4740D+00 4.4309D-01 Trust test= 9.25D-01 RLast= 1.48D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00526 0.00957 0.01248 0.01643 Eigenvalues --- 0.01676 0.01800 0.02020 0.02367 0.02739 Eigenvalues --- 0.02854 0.03242 0.03421 0.03893 0.04643 Eigenvalues --- 0.04819 0.05290 0.06725 0.06957 0.07483 Eigenvalues --- 0.07512 0.07597 0.08046 0.08403 0.08466 Eigenvalues --- 0.09537 0.10164 0.10767 0.11061 0.11441 Eigenvalues --- 0.11646 0.12616 0.12765 0.14889 0.15243 Eigenvalues --- 0.15797 0.19933 0.20603 0.25421 0.25681 Eigenvalues --- 0.27950 0.28636 0.29604 0.31382 0.32431 Eigenvalues --- 0.32920 0.33028 0.33191 0.33263 0.33378 Eigenvalues --- 0.33479 0.33799 0.33883 0.34567 0.36066 Eigenvalues --- 0.36214 0.36363 0.36813 0.39395 0.45110 Eigenvalues --- 0.539941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.78850108D-04 EMin= 3.32215352D-03 Quartic linear search produced a step of -0.03730. Iteration 1 RMS(Cart)= 0.00702715 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00004118 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001791 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 0.00071 0.00017 0.00016 0.00032 2.61350 R2 2.67368 -0.00031 -0.00065 0.00543 0.00478 2.67845 R3 2.05582 -0.00095 0.00008 -0.00318 -0.00310 2.05273 R4 3.99911 0.00835 0.00000 0.00000 0.00000 3.99910 R5 2.05819 0.00054 -0.00029 0.00402 0.00373 2.06192 R6 2.85486 0.00025 0.00001 0.00059 0.00061 2.85547 R7 2.60662 0.00010 0.00007 -0.00108 -0.00102 2.60560 R8 4.15740 0.00617 0.00000 0.00000 0.00000 4.15740 R9 2.05694 0.00015 -0.00025 0.00257 0.00232 2.05926 R10 2.84901 0.00026 -0.00005 0.00140 0.00135 2.85036 R11 2.05629 -0.00089 0.00008 -0.00304 -0.00296 2.05333 R12 2.03065 -0.00055 -0.00019 -0.00001 -0.00020 2.03045 R13 2.64285 -0.00606 -0.00091 -0.01547 -0.01638 2.62648 R14 2.67550 -0.00108 -0.00012 -0.00147 -0.00158 2.67391 R15 2.02429 -0.00035 -0.00027 0.00119 0.00092 2.02521 R16 2.66187 -0.00090 -0.00016 -0.00079 -0.00095 2.66092 R17 2.08998 -0.00010 0.00010 -0.00117 -0.00106 2.08892 R18 2.10080 0.00006 0.00007 -0.00039 -0.00032 2.10049 R19 2.91638 -0.00066 0.00019 -0.00408 -0.00389 2.91249 R20 2.09019 -0.00027 0.00012 -0.00177 -0.00166 2.08853 R21 2.09966 0.00019 0.00007 0.00007 0.00014 2.09980 R22 2.74550 -0.00120 0.00003 -0.00263 -0.00260 2.74290 R23 2.75100 -0.00123 0.00000 -0.00235 -0.00235 2.74865 R24 2.07079 0.00062 -0.00016 0.00305 0.00289 2.07368 R25 2.07437 0.00009 -0.00002 0.00046 0.00043 2.07480 A1 2.06310 -0.00031 0.00023 -0.00445 -0.00422 2.05888 A2 2.10681 0.00080 -0.00048 0.00898 0.00847 2.11528 A3 2.09662 -0.00052 0.00017 -0.00607 -0.00590 2.09072 A4 1.70452 -0.00006 -0.00031 0.00535 0.00503 1.70955 A5 2.09688 0.00005 0.00001 -0.00050 -0.00053 2.09635 A6 2.09759 -0.00005 -0.00017 0.00050 0.00028 2.09787 A7 1.70683 -0.00003 -0.00005 0.00192 0.00189 1.70872 A8 1.65748 0.00046 -0.00031 0.00786 0.00754 1.66502 A9 2.01578 -0.00015 0.00043 -0.00614 -0.00573 2.01005 A10 1.68218 -0.00023 -0.00011 -0.00026 -0.00035 1.68183 A11 2.10521 -0.00006 -0.00003 -0.00108 -0.00119 2.10402 A12 2.10824 0.00005 -0.00010 0.00068 0.00055 2.10879 A13 1.68733 0.00052 -0.00061 0.01680 0.01620 1.70354 A14 1.63639 0.00027 -0.00008 0.00348 0.00340 1.63979 A15 2.02007 -0.00018 0.00039 -0.00622 -0.00591 2.01416 A16 2.06360 0.00001 0.00019 -0.00282 -0.00263 2.06098 A17 2.09471 -0.00059 0.00018 -0.00588 -0.00571 2.08900 A18 2.10875 0.00058 -0.00043 0.00774 0.00729 2.11603 A19 1.51493 0.00083 0.00042 0.00047 0.00088 1.51581 A20 1.90851 -0.00094 0.00053 -0.00754 -0.00701 1.90150 A21 1.76955 0.00012 -0.00026 0.00341 0.00315 1.77270 A22 2.30398 -0.00038 -0.00039 0.00099 0.00061 2.30458 A23 1.94608 -0.00032 -0.00017 -0.00048 -0.00065 1.94543 A24 1.90248 0.00067 0.00010 0.00201 0.00211 1.90459 A25 1.85599 0.00117 -0.00018 0.00827 0.00810 1.86409 A26 1.49775 -0.00072 0.00134 -0.01900 -0.01767 1.48008 A27 1.77116 -0.00039 0.00002 -0.00126 -0.00126 1.76990 A28 2.31742 -0.00001 -0.00066 0.00720 0.00655 2.32397 A29 1.91392 0.00009 0.00005 0.00062 0.00065 1.91457 A30 1.95873 -0.00017 0.00001 -0.00219 -0.00223 1.95651 A31 1.94123 -0.00001 0.00009 -0.00158 -0.00148 1.93974 A32 1.87668 0.00001 0.00021 -0.00090 -0.00068 1.87600 A33 1.97257 -0.00006 0.00002 -0.00136 -0.00135 1.97123 A34 1.83580 0.00004 -0.00004 0.00147 0.00143 1.83722 A35 1.92724 -0.00007 -0.00015 0.00062 0.00047 1.92771 A36 1.90416 0.00011 -0.00013 0.00200 0.00187 1.90603 A37 1.97067 0.00000 0.00008 -0.00187 -0.00179 1.96887 A38 1.94197 -0.00004 -0.00002 -0.00035 -0.00036 1.94161 A39 1.87681 0.00000 0.00027 -0.00177 -0.00150 1.87531 A40 1.92769 -0.00013 -0.00017 0.00062 0.00045 1.92814 A41 1.90429 0.00013 -0.00015 0.00233 0.00219 1.90648 A42 1.83641 0.00005 -0.00002 0.00127 0.00126 1.83767 A43 1.86708 0.00035 -0.00001 0.00142 0.00138 1.86847 A44 1.86564 0.00063 0.00005 0.00184 0.00187 1.86751 A45 1.86236 -0.00173 -0.00040 -0.00340 -0.00383 1.85853 A46 1.88605 0.00037 0.00012 0.00047 0.00058 1.88663 A47 1.89861 0.00039 0.00007 0.00022 0.00030 1.89891 A48 1.88586 0.00043 0.00009 0.00060 0.00069 1.88655 A49 1.89362 0.00035 0.00002 0.00075 0.00079 1.89441 A50 2.03050 0.00000 0.00006 0.00092 0.00098 2.03148 D1 -1.14594 -0.00011 0.00036 -0.00239 -0.00203 -1.14797 D2 -2.95534 -0.00005 0.00062 -0.00791 -0.00731 -2.96265 D3 0.60513 0.00039 -0.00024 0.01031 0.01007 0.61520 D4 1.80083 -0.00032 -0.00007 -0.01199 -0.01208 1.78875 D5 -0.00857 -0.00026 0.00019 -0.01751 -0.01735 -0.02592 D6 -2.73129 0.00018 -0.00067 0.00071 0.00002 -2.73127 D7 -0.01293 -0.00009 -0.00008 -0.00034 -0.00043 -0.01336 D8 2.93830 -0.00002 -0.00054 -0.00509 -0.00559 2.93271 D9 -2.96088 -0.00003 0.00042 0.00746 0.00781 -2.95307 D10 -0.00965 0.00004 -0.00004 0.00271 0.00265 -0.00699 D11 -2.95170 -0.00007 -0.00030 0.00091 0.00062 -2.95108 D12 0.99814 0.00023 -0.00021 0.00157 0.00137 0.99951 D13 -1.00918 -0.00023 -0.00040 0.00057 0.00020 -1.00899 D14 -0.82253 -0.00003 -0.00038 0.00217 0.00179 -0.82074 D15 3.12731 0.00026 -0.00029 0.00284 0.00254 3.12985 D16 1.11999 -0.00019 -0.00048 0.00184 0.00136 1.12135 D17 1.21279 -0.00011 -0.00001 -0.00224 -0.00225 1.21054 D18 -1.12056 0.00019 0.00008 -0.00158 -0.00150 -1.12207 D19 -3.12788 -0.00027 -0.00010 -0.00258 -0.00268 -3.13056 D20 -0.57893 -0.00039 0.00042 -0.01192 -0.01152 -0.59044 D21 -2.75806 -0.00019 0.00059 -0.01104 -0.01045 -2.76851 D22 1.52267 -0.00023 0.00046 -0.01136 -0.01090 1.51177 D23 1.19870 -0.00019 -0.00018 -0.00072 -0.00090 1.19780 D24 -0.98043 0.00001 -0.00001 0.00017 0.00017 -0.98026 D25 -2.98288 -0.00002 -0.00014 -0.00016 -0.00029 -2.98317 D26 2.96295 -0.00002 -0.00032 0.00428 0.00392 2.96688 D27 0.78382 0.00018 -0.00015 0.00516 0.00499 0.78881 D28 -1.21863 0.00015 -0.00028 0.00484 0.00454 -1.21409 D29 1.13642 -0.00008 0.00005 -0.00378 -0.00373 1.13269 D30 -1.81322 -0.00002 0.00044 0.00256 0.00301 -1.81021 D31 2.91078 0.00037 -0.00075 0.01573 0.01499 2.92577 D32 -0.03886 0.00043 -0.00036 0.02207 0.02173 -0.01713 D33 -0.57831 -0.00027 0.00023 -0.00787 -0.00764 -0.58595 D34 2.75524 -0.00021 0.00063 -0.00153 -0.00090 2.75434 D35 -1.00220 -0.00016 0.00018 -0.00390 -0.00372 -1.00592 D36 2.95120 -0.00011 0.00045 -0.00661 -0.00614 2.94506 D37 0.99906 0.00020 0.00018 -0.00078 -0.00061 0.99845 D38 -3.13054 -0.00016 0.00036 -0.00618 -0.00582 -3.13636 D39 0.82286 -0.00011 0.00062 -0.00889 -0.00824 0.81462 D40 -1.12928 0.00020 0.00035 -0.00306 -0.00271 -1.13199 D41 1.11966 -0.00009 0.00005 -0.00265 -0.00262 1.11703 D42 -1.21013 -0.00005 0.00032 -0.00536 -0.00505 -1.21518 D43 3.12091 0.00026 0.00005 0.00048 0.00048 3.12140 D44 2.72663 0.00017 -0.00026 0.00530 0.00504 2.73168 D45 -1.55530 0.00021 -0.00014 0.00572 0.00558 -1.54972 D46 0.54722 0.00032 -0.00015 0.00677 0.00662 0.55384 D47 0.98620 0.00026 -0.00006 0.00334 0.00327 0.98947 D48 2.98745 0.00030 0.00006 0.00376 0.00380 2.99125 D49 -1.19322 0.00041 0.00005 0.00481 0.00485 -1.18837 D50 -0.74634 -0.00043 0.00062 -0.01630 -0.01566 -0.76200 D51 1.25491 -0.00038 0.00074 -0.01589 -0.01513 1.23979 D52 -2.92575 -0.00027 0.00072 -0.01484 -0.01408 -2.93984 D53 0.00171 -0.00006 -0.00005 0.00200 0.00196 0.00367 D54 1.74096 0.00006 0.00139 -0.01385 -0.01247 1.72849 D55 -1.90008 -0.00021 0.00000 -0.00078 -0.00078 -1.90086 D56 -1.80799 -0.00010 -0.00097 0.00837 0.00741 -1.80059 D57 -0.06874 0.00002 0.00046 -0.00747 -0.00702 -0.07576 D58 2.57340 -0.00025 -0.00093 0.00559 0.00467 2.57807 D59 1.92184 -0.00004 -0.00004 0.00326 0.00322 1.92506 D60 -2.62209 0.00007 0.00139 -0.01258 -0.01121 -2.63330 D61 0.02005 -0.00019 0.00000 0.00048 0.00048 0.02053 D62 1.90303 -0.00067 -0.00021 0.00218 0.00199 1.90502 D63 -2.79123 0.00022 0.00011 0.00395 0.00407 -2.78716 D64 -0.10876 0.00007 -0.00072 0.00827 0.00757 -0.10119 D65 -1.88098 -0.00094 0.00089 -0.01798 -0.01710 -1.89808 D66 0.07682 0.00023 0.00072 -0.00906 -0.00835 0.06847 D67 2.82887 0.00005 -0.00059 0.00387 0.00325 2.83212 D68 0.01736 0.00004 -0.00015 0.00286 0.00270 0.02006 D69 2.20424 -0.00011 -0.00024 0.00147 0.00122 2.20545 D70 -2.06845 -0.00004 -0.00044 0.00470 0.00425 -2.06421 D71 -2.16963 0.00017 -0.00018 0.00549 0.00532 -2.16431 D72 0.01725 0.00001 -0.00027 0.00410 0.00384 0.02108 D73 2.02774 0.00008 -0.00047 0.00733 0.00686 2.03461 D74 2.10413 0.00010 0.00003 0.00223 0.00226 2.10639 D75 -1.99218 -0.00006 -0.00006 0.00084 0.00078 -1.99140 D76 0.01832 0.00001 -0.00026 0.00407 0.00381 0.02212 D77 0.15307 -0.00015 0.00109 -0.01411 -0.01299 0.14008 D78 2.17744 -0.00034 0.00105 -0.01491 -0.01385 2.16359 D79 -1.88664 0.00017 0.00125 -0.01329 -0.01203 -1.89868 D80 -0.14111 -0.00001 -0.00110 0.01429 0.01317 -0.12794 D81 -2.16560 0.00023 -0.00108 0.01518 0.01409 -2.15150 D82 1.90192 -0.00029 -0.00122 0.01313 0.01190 1.91382 Item Value Threshold Converged? Maximum Force 0.005528 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.039224 0.001800 NO RMS Displacement 0.007021 0.001200 NO Predicted change in Energy=-1.415093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386706 0.741229 1.330507 2 6 0 -0.823681 1.392001 0.191100 3 6 0 -0.798300 -1.322964 0.181620 4 6 0 -0.366453 -0.675964 1.320065 5 1 0 0.106010 1.282091 2.133411 6 1 0 0.147884 -1.212729 2.112524 7 6 0 0.743598 0.801506 -1.102499 8 1 0 0.360998 1.524317 -1.799383 9 6 0 0.800282 -0.586744 -1.138426 10 1 0 0.432048 -1.317723 -1.830236 11 1 0 -0.616467 -2.389012 0.047632 12 1 0 -0.698508 2.471678 0.095315 13 6 0 -1.905663 -0.744228 -0.663321 14 1 0 -1.851610 -1.118382 -1.702078 15 1 0 -2.867966 -1.130381 -0.262877 16 6 0 -1.931399 0.796691 -0.646659 17 1 0 -1.912081 1.194820 -1.677483 18 1 0 -2.896268 1.142039 -0.217183 19 8 0 1.878733 1.294225 -0.416317 20 8 0 1.950103 -1.032528 -0.458778 21 6 0 2.593367 0.143665 0.105506 22 1 0 3.623289 0.182524 -0.271211 23 1 0 2.473378 0.117611 1.196554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383004 0.000000 3 C 2.397967 2.715100 0.000000 4 C 1.417376 2.400021 1.378826 0.000000 5 H 1.086257 2.156148 3.378399 2.172264 0.000000 6 H 2.171472 3.379413 2.153093 1.086577 2.495260 7 C 2.683420 2.116234 2.922291 3.046957 3.332956 8 H 3.311873 2.320128 3.657233 3.886049 3.948488 9 C 3.044353 2.884498 2.200001 2.722757 3.831380 10 H 3.860045 3.606281 2.358251 3.312682 4.751403 11 H 3.390719 3.789404 1.089713 2.148518 4.283626 12 H 2.148807 1.091121 3.796935 3.393806 2.493230 13 C 2.913617 2.542479 1.508348 2.511504 3.996812 14 H 3.847164 3.307988 2.167864 3.396289 4.930063 15 H 3.492628 3.278355 2.125602 2.994958 4.517383 16 C 2.509649 1.511051 2.542222 2.913035 3.480724 17 H 3.403016 2.171427 3.322049 3.856695 4.313144 18 H 2.975549 2.127156 3.261403 3.473936 3.815570 19 O 2.913660 2.771562 3.791268 3.455072 3.105448 20 O 3.436341 3.740931 2.836932 2.942423 3.934157 21 C 3.276972 3.638939 3.695970 3.302647 3.405195 22 H 4.354046 4.631642 4.692761 4.380320 4.400285 23 H 2.930346 3.674997 3.716077 2.951212 2.799669 6 7 8 9 10 6 H 0.000000 7 C 3.840364 0.000000 8 H 4.779106 1.074470 0.000000 9 C 3.374338 1.389871 2.255308 0.000000 10 H 3.954381 2.262255 2.843096 1.071694 0.000000 11 H 2.496328 3.654037 4.436332 2.581100 2.402797 12 H 4.284900 2.510758 2.368528 3.622490 4.398348 13 C 3.484518 3.098509 3.402159 2.751847 2.674973 14 H 4.307907 3.283378 3.448037 2.762765 2.295922 15 H 3.839878 4.180975 4.453592 3.810271 3.658115 16 C 3.996783 2.713563 2.667076 3.101259 3.384891 17 H 4.940030 2.745530 2.300068 3.289599 3.439644 18 H 4.498814 3.761432 3.641328 4.183522 4.441853 19 O 3.959254 1.414973 2.066237 2.285289 3.303686 20 O 3.145165 2.287731 3.295441 1.408096 2.065605 21 C 3.442138 2.305141 3.243188 2.301308 3.248700 22 H 4.439298 3.060523 3.844251 3.051755 3.855557 23 H 2.831383 2.957278 3.926399 2.957617 3.922839 11 12 13 14 15 11 H 0.000000 12 H 4.861616 0.000000 13 C 2.207441 3.517784 0.000000 14 H 2.490294 4.177176 1.105409 0.000000 15 H 2.598041 4.220151 1.111529 1.761938 0.000000 16 C 3.515649 2.208196 1.541224 2.188099 2.176707 17 H 4.183120 2.499187 2.188258 2.314123 2.884682 18 H 4.211406 2.587613 2.176773 2.899263 2.273056 19 O 4.472975 2.879294 4.305573 4.624858 5.332299 20 O 2.946826 4.427372 3.871936 4.000774 4.823043 21 C 4.089112 4.031896 4.649808 4.961647 5.620058 22 H 4.968902 4.904335 5.619781 5.806398 6.622702 23 H 4.141295 4.100636 4.835070 5.351193 5.676035 16 17 18 19 20 16 C 0.000000 17 H 1.105205 0.000000 18 H 1.111165 1.761785 0.000000 19 O 3.849377 3.996335 4.781574 0.000000 20 O 4.295044 4.621989 5.317370 2.328235 0.000000 21 C 4.633109 4.958128 5.589004 1.451478 1.454523 22 H 5.601136 5.800230 6.590009 2.073743 2.076315 23 H 4.822929 5.352823 5.646344 2.083116 2.082489 21 22 23 21 C 0.000000 22 H 1.097345 0.000000 23 H 1.097935 1.865702 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 -0.583262 0.678722 1.459980 2 6 0 -0.961961 1.350909 0.312177 3 6 0 -1.033818 -1.363114 0.286033 4 6 0 -0.613607 -0.738202 1.441052 5 1 0 -0.095923 1.197160 2.280759 6 1 0 -0.143054 -1.297400 2.245122 7 6 0 0.621469 0.711149 -0.937585 8 1 0 0.286301 1.451004 -1.640978 9 6 0 0.629323 -0.678031 -0.980706 10 1 0 0.256146 -1.391543 -1.687931 11 1 0 -0.886419 -2.434300 0.150720 12 1 0 -0.795260 2.425861 0.227124 13 6 0 -2.093650 -0.740293 -0.588016 14 1 0 -2.021709 -1.110607 -1.627064 15 1 0 -3.080858 -1.093599 -0.219109 16 6 0 -2.064526 0.800440 -0.562242 17 1 0 -1.999788 1.203107 -1.589445 18 1 0 -3.028905 1.178087 -0.159698 19 8 0 1.752316 1.158915 -0.214507 20 8 0 1.741335 -1.168638 -0.269745 21 6 0 2.409079 -0.019452 0.321123 22 1 0 3.450644 -0.015777 -0.024269 23 1 0 2.255324 -0.046980 1.407890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539937 1.0810508 0.9936800 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1970643371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005380 0.000259 0.001741 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.630266552128E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 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 -0.000009165 -0.000504072 -0.000172385 2 6 -0.006335659 0.002878722 0.005953093 3 6 -0.004546542 -0.003527123 0.004024656 4 6 0.000149283 0.000777480 -0.000455796 5 1 -0.000167073 -0.000147104 -0.000287363 6 1 -0.000123197 0.000106024 -0.000164622 7 6 0.006573625 -0.000688485 -0.005495426 8 1 0.000492550 -0.000080097 -0.000145733 9 6 0.004057880 0.001293735 -0.003861393 10 1 0.000278109 -0.000014539 0.000159060 11 1 -0.000263168 0.000254196 0.000379527 12 1 0.000183871 -0.000297190 0.000074713 13 6 -0.000088842 -0.000317953 0.000144839 14 1 0.000046009 -0.000077041 -0.000229115 15 1 -0.000122433 -0.000037326 0.000018298 16 6 -0.000002336 0.000198660 0.000270914 17 1 0.000069521 0.000059977 -0.000177831 18 1 -0.000172061 0.000033221 0.000071134 19 8 -0.000251191 0.000597371 -0.000304772 20 8 -0.000026012 -0.000341169 -0.000069425 21 6 0.000225449 -0.000124903 0.000208930 22 1 -0.000009626 -0.000025641 0.000086926 23 1 0.000041007 -0.000016743 -0.000028227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573625 RMS 0.001877972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008396688 RMS 0.000894975 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 5 6 7 DE= -1.31D-04 DEPred=-1.42D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 2.4740D+00 2.4261D-01 Trust test= 9.24D-01 RLast= 8.09D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00332 0.00526 0.01023 0.01246 0.01640 Eigenvalues --- 0.01671 0.01801 0.02108 0.02231 0.02657 Eigenvalues --- 0.02897 0.03233 0.03420 0.03868 0.04699 Eigenvalues --- 0.04821 0.05312 0.06684 0.06922 0.07222 Eigenvalues --- 0.07483 0.07593 0.08048 0.08370 0.08442 Eigenvalues --- 0.09221 0.10183 0.10828 0.11059 0.11415 Eigenvalues --- 0.11560 0.12379 0.12735 0.14458 0.15354 Eigenvalues --- 0.15788 0.19941 0.20670 0.25634 0.25749 Eigenvalues --- 0.27932 0.28642 0.30020 0.32435 0.32904 Eigenvalues --- 0.32992 0.33040 0.33192 0.33270 0.33381 Eigenvalues --- 0.33616 0.33803 0.33951 0.34492 0.36020 Eigenvalues --- 0.36215 0.36346 0.37932 0.39453 0.46205 Eigenvalues --- 0.547241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.74070004D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93236 0.06764 Iteration 1 RMS(Cart)= 0.00284928 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00029 -0.00002 -0.00001 -0.00004 2.61346 R2 2.67845 -0.00013 -0.00032 -0.00139 -0.00171 2.67674 R3 2.05273 -0.00036 0.00021 -0.00154 -0.00133 2.05140 R4 3.99910 0.00840 0.00000 0.00000 0.00000 3.99910 R5 2.06192 -0.00028 -0.00025 -0.00018 -0.00043 2.06149 R6 2.85547 0.00031 -0.00004 0.00107 0.00103 2.85650 R7 2.60560 -0.00006 0.00007 0.00045 0.00051 2.60612 R8 4.15740 0.00677 0.00000 0.00000 0.00000 4.15740 R9 2.05926 -0.00034 -0.00016 -0.00062 -0.00078 2.05848 R10 2.85036 0.00027 -0.00009 0.00112 0.00103 2.85140 R11 2.05333 -0.00023 0.00020 -0.00118 -0.00098 2.05236 R12 2.03045 -0.00013 0.00001 -0.00033 -0.00031 2.03014 R13 2.62648 0.00074 0.00111 0.00312 0.00423 2.63071 R14 2.67391 -0.00011 0.00011 -0.00067 -0.00056 2.67335 R15 2.02521 -0.00019 -0.00006 -0.00025 -0.00031 2.02489 R16 2.66092 0.00008 0.00006 -0.00008 -0.00002 2.66090 R17 2.08892 0.00024 0.00007 0.00052 0.00060 2.08952 R18 2.10049 0.00013 0.00002 0.00025 0.00027 2.10076 R19 2.91249 0.00093 0.00026 0.00181 0.00207 2.91456 R20 2.08853 0.00019 0.00011 0.00028 0.00039 2.08893 R21 2.09980 0.00019 -0.00001 0.00050 0.00049 2.10029 R22 2.74290 0.00053 0.00018 0.00071 0.00089 2.74378 R23 2.74865 0.00033 0.00016 0.00024 0.00040 2.74905 R24 2.07368 -0.00004 -0.00020 0.00036 0.00017 2.07385 R25 2.07480 -0.00003 -0.00003 0.00000 -0.00003 2.07477 A1 2.05888 0.00036 0.00029 0.00047 0.00075 2.05963 A2 2.11528 -0.00022 -0.00057 0.00010 -0.00047 2.11482 A3 2.09072 -0.00011 0.00040 -0.00049 -0.00009 2.09062 A4 1.70955 -0.00001 -0.00034 0.00126 0.00093 1.71048 A5 2.09635 0.00020 0.00004 -0.00060 -0.00057 2.09578 A6 2.09787 -0.00048 -0.00002 -0.00201 -0.00203 2.09585 A7 1.70872 -0.00032 -0.00013 -0.00087 -0.00100 1.70772 A8 1.66502 0.00032 -0.00051 0.00260 0.00208 1.66710 A9 2.01005 0.00028 0.00039 0.00137 0.00175 2.01181 A10 1.68183 -0.00011 0.00002 -0.00247 -0.00245 1.67938 A11 2.10402 0.00022 0.00008 -0.00107 -0.00098 2.10303 A12 2.10879 -0.00050 -0.00004 -0.00173 -0.00177 2.10702 A13 1.70354 -0.00016 -0.00110 0.00766 0.00656 1.71010 A14 1.63979 0.00040 -0.00023 0.00110 0.00086 1.64065 A15 2.01416 0.00024 0.00040 0.00065 0.00104 2.01521 A16 2.06098 0.00052 0.00018 0.00148 0.00166 2.06263 A17 2.08900 -0.00021 0.00039 -0.00096 -0.00058 2.08843 A18 2.11603 -0.00027 -0.00049 -0.00026 -0.00075 2.11528 A19 1.51581 0.00077 -0.00006 0.00854 0.00849 1.52430 A20 1.90150 -0.00105 0.00047 -0.00432 -0.00384 1.89766 A21 1.77270 0.00023 -0.00021 0.00140 0.00119 1.77389 A22 2.30458 0.00004 -0.00004 -0.00148 -0.00153 2.30306 A23 1.94543 -0.00021 0.00004 -0.00177 -0.00174 1.94369 A24 1.90459 0.00022 -0.00014 0.00016 0.00002 1.90461 A25 1.86409 0.00010 -0.00055 0.00425 0.00370 1.86779 A26 1.48008 -0.00004 0.00119 0.00048 0.00167 1.48175 A27 1.76990 0.00003 0.00009 0.00003 0.00012 1.77002 A28 2.32397 0.00017 -0.00044 0.00056 0.00010 2.32407 A29 1.91457 -0.00014 -0.00004 -0.00101 -0.00105 1.91352 A30 1.95651 -0.00007 0.00015 -0.00193 -0.00178 1.95473 A31 1.93974 -0.00005 0.00010 -0.00072 -0.00062 1.93912 A32 1.87600 0.00005 0.00005 0.00039 0.00043 1.87643 A33 1.97123 0.00001 0.00009 -0.00024 -0.00015 1.97108 A34 1.83722 0.00000 -0.00010 0.00038 0.00028 1.83750 A35 1.92771 0.00021 -0.00003 -0.00010 -0.00013 1.92758 A36 1.90603 -0.00023 -0.00013 0.00038 0.00025 1.90628 A37 1.96887 0.00021 0.00012 0.00046 0.00058 1.96945 A38 1.94161 -0.00010 0.00002 -0.00099 -0.00096 1.94065 A39 1.87531 -0.00005 0.00010 0.00019 0.00029 1.87560 A40 1.92814 0.00008 -0.00003 -0.00044 -0.00046 1.92767 A41 1.90648 -0.00023 -0.00015 0.00032 0.00017 1.90665 A42 1.83767 0.00005 -0.00009 0.00051 0.00042 1.83809 A43 1.86847 -0.00019 -0.00009 0.00000 -0.00009 1.86837 A44 1.86751 -0.00002 -0.00013 0.00060 0.00048 1.86799 A45 1.85853 0.00015 0.00026 0.00000 0.00026 1.85879 A46 1.88663 0.00003 -0.00004 0.00019 0.00015 1.88678 A47 1.89891 -0.00003 -0.00002 0.00030 0.00028 1.89919 A48 1.88655 0.00004 -0.00005 -0.00014 -0.00018 1.88636 A49 1.89441 -0.00011 -0.00005 0.00018 0.00013 1.89454 A50 2.03148 -0.00006 -0.00007 -0.00051 -0.00057 2.03090 D1 -1.14797 -0.00041 0.00014 -0.00160 -0.00146 -1.14943 D2 -2.96265 -0.00007 0.00049 -0.00119 -0.00069 -2.96334 D3 0.61520 -0.00015 -0.00068 0.00175 0.00106 0.61626 D4 1.78875 -0.00024 0.00082 -0.00122 -0.00040 1.78835 D5 -0.02592 0.00010 0.00117 -0.00081 0.00036 -0.02556 D6 -2.73127 0.00002 0.00000 0.00212 0.00212 -2.72915 D7 -0.01336 -0.00003 0.00003 0.00003 0.00006 -0.01330 D8 2.93271 0.00019 0.00038 0.00145 0.00182 2.93453 D9 -2.95307 -0.00019 -0.00053 -0.00041 -0.00093 -2.95400 D10 -0.00699 0.00004 -0.00018 0.00100 0.00083 -0.00617 D11 -2.95108 -0.00015 -0.00004 -0.00174 -0.00179 -2.95286 D12 0.99951 -0.00026 -0.00009 -0.00265 -0.00274 0.99677 D13 -1.00899 -0.00021 -0.00001 -0.00182 -0.00183 -1.01082 D14 -0.82074 -0.00003 -0.00012 -0.00227 -0.00239 -0.82313 D15 3.12985 -0.00014 -0.00017 -0.00318 -0.00335 3.12650 D16 1.12135 -0.00008 -0.00009 -0.00235 -0.00244 1.11891 D17 1.21054 0.00027 0.00015 -0.00050 -0.00035 1.21018 D18 -1.12207 0.00016 0.00010 -0.00141 -0.00130 -1.12337 D19 -3.13056 0.00021 0.00018 -0.00058 -0.00040 -3.13096 D20 -0.59044 0.00024 0.00078 -0.00256 -0.00178 -0.59222 D21 -2.76851 0.00005 0.00071 -0.00156 -0.00085 -2.76937 D22 1.51177 0.00006 0.00074 -0.00176 -0.00102 1.51075 D23 1.19780 0.00032 0.00006 0.00008 0.00014 1.19794 D24 -0.98026 0.00012 -0.00001 0.00107 0.00106 -0.97920 D25 -2.98317 0.00014 0.00002 0.00088 0.00090 -2.98227 D26 2.96688 0.00017 -0.00027 0.00066 0.00040 2.96728 D27 0.78881 -0.00002 -0.00034 0.00166 0.00132 0.79013 D28 -1.21409 -0.00001 -0.00031 0.00146 0.00116 -1.21294 D29 1.13269 0.00046 0.00025 -0.00148 -0.00123 1.13147 D30 -1.81021 0.00022 -0.00020 -0.00284 -0.00304 -1.81325 D31 2.92577 0.00026 -0.00101 0.00579 0.00477 2.93054 D32 -0.01713 0.00002 -0.00147 0.00443 0.00296 -0.01418 D33 -0.58595 0.00016 0.00052 -0.00089 -0.00038 -0.58633 D34 2.75434 -0.00008 0.00006 -0.00225 -0.00219 2.75214 D35 -1.00592 0.00033 0.00025 -0.00108 -0.00083 -1.00674 D36 2.94506 0.00015 0.00042 -0.00252 -0.00211 2.94295 D37 0.99845 0.00023 0.00004 -0.00064 -0.00060 0.99785 D38 -3.13636 0.00016 0.00039 -0.00106 -0.00066 -3.13702 D39 0.81462 -0.00002 0.00056 -0.00250 -0.00194 0.81268 D40 -1.13199 0.00006 0.00018 -0.00062 -0.00043 -1.13243 D41 1.11703 -0.00013 0.00018 -0.00302 -0.00284 1.11419 D42 -1.21518 -0.00031 0.00034 -0.00446 -0.00412 -1.21930 D43 3.12140 -0.00023 -0.00003 -0.00258 -0.00261 3.11879 D44 2.73168 -0.00006 -0.00034 -0.00155 -0.00189 2.72979 D45 -1.54972 -0.00005 -0.00038 -0.00125 -0.00163 -1.55135 D46 0.55384 -0.00030 -0.00045 -0.00067 -0.00111 0.55273 D47 0.98947 -0.00009 -0.00022 0.00099 0.00077 0.99023 D48 2.99125 -0.00008 -0.00026 0.00128 0.00103 2.99228 D49 -1.18837 -0.00033 -0.00033 0.00187 0.00154 -1.18683 D50 -0.76200 -0.00014 0.00106 -0.00822 -0.00716 -0.76916 D51 1.23979 -0.00014 0.00102 -0.00793 -0.00691 1.23288 D52 -2.93984 -0.00038 0.00095 -0.00734 -0.00639 -2.94623 D53 0.00367 0.00004 -0.00013 0.00270 0.00257 0.00623 D54 1.72849 0.00015 0.00084 0.00787 0.00872 1.73721 D55 -1.90086 0.00002 0.00005 0.00106 0.00111 -1.89975 D56 -1.80059 -0.00005 -0.00050 -0.00459 -0.00509 -1.80567 D57 -0.07576 0.00006 0.00047 0.00059 0.00107 -0.07469 D58 2.57807 -0.00007 -0.00032 -0.00623 -0.00654 2.57153 D59 1.92506 -0.00011 -0.00022 0.00228 0.00206 1.92712 D60 -2.63330 0.00000 0.00076 0.00745 0.00821 -2.62508 D61 0.02053 -0.00013 -0.00003 0.00064 0.00061 0.02114 D62 1.90502 -0.00081 -0.00013 -0.00553 -0.00566 1.89936 D63 -2.78716 0.00007 -0.00028 0.00401 0.00373 -2.78343 D64 -0.10119 0.00018 -0.00051 -0.00139 -0.00191 -0.10309 D65 -1.89808 -0.00003 0.00116 -0.00401 -0.00285 -1.90093 D66 0.06847 0.00005 0.00056 0.00041 0.00097 0.06944 D67 2.83212 0.00002 -0.00022 -0.00417 -0.00439 2.82774 D68 0.02006 -0.00001 -0.00018 0.00186 0.00168 0.02174 D69 2.20545 0.00009 -0.00008 0.00057 0.00048 2.20594 D70 -2.06421 0.00007 -0.00029 0.00111 0.00083 -2.06338 D71 -2.16431 -0.00011 -0.00036 0.00307 0.00271 -2.16160 D72 0.02108 -0.00001 -0.00026 0.00177 0.00151 0.02260 D73 2.03461 -0.00003 -0.00046 0.00232 0.00186 2.03646 D74 2.10639 -0.00010 -0.00015 0.00245 0.00230 2.10869 D75 -1.99140 0.00000 -0.00005 0.00116 0.00111 -1.99029 D76 0.02212 -0.00002 -0.00026 0.00171 0.00145 0.02357 D77 0.14008 -0.00014 0.00088 0.00161 0.00249 0.14257 D78 2.16359 -0.00001 0.00094 0.00155 0.00249 2.16607 D79 -1.89868 -0.00007 0.00081 0.00125 0.00206 -1.89661 D80 -0.12794 0.00005 -0.00089 -0.00127 -0.00215 -0.13009 D81 -2.15150 -0.00008 -0.00095 -0.00142 -0.00238 -2.15388 D82 1.91382 0.00003 -0.00080 -0.00082 -0.00163 1.91219 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.013211 0.001800 NO RMS Displacement 0.002849 0.001200 NO Predicted change in Energy=-1.916393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385492 0.739043 1.329396 2 6 0 -0.821985 1.391653 0.190878 3 6 0 -0.799323 -1.325481 0.180568 4 6 0 -0.366787 -0.677261 1.318388 5 1 0 0.106998 1.278599 2.132368 6 1 0 0.145703 -1.214126 2.111267 7 6 0 0.744813 0.803966 -1.104583 8 1 0 0.367368 1.524490 -1.806374 9 6 0 0.799900 -0.586670 -1.137250 10 1 0 0.435971 -1.318545 -1.830133 11 1 0 -0.621517 -2.392302 0.050753 12 1 0 -0.695737 2.471151 0.097095 13 6 0 -1.907546 -0.745142 -0.663120 14 1 0 -1.853573 -1.118161 -1.702624 15 1 0 -2.870018 -1.131439 -0.262819 16 6 0 -1.932327 0.796868 -0.644762 17 1 0 -1.914167 1.195684 -1.675563 18 1 0 -2.896417 1.142605 -0.213180 19 8 0 1.880738 1.296894 -0.420475 20 8 0 1.949572 -1.030820 -0.456299 21 6 0 2.593077 0.146446 0.106016 22 1 0 3.623914 0.182832 -0.268700 23 1 0 2.471423 0.123457 1.196933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382985 0.000000 3 C 2.398608 2.717248 0.000000 4 C 1.416471 2.399769 1.379098 0.000000 5 H 1.085556 2.155266 3.378191 2.170812 0.000000 6 H 2.169876 3.378520 2.152457 1.086061 2.493115 7 C 2.684410 2.116235 2.927544 3.049668 3.333156 8 H 3.319153 2.328351 3.664893 3.892407 3.954989 9 C 3.040890 2.882394 2.200000 2.720207 3.827498 10 H 3.858898 3.607230 2.359856 3.311926 4.749188 11 H 3.390570 3.791852 1.089300 2.147826 4.282449 12 H 2.148258 1.090894 3.798962 3.392973 2.491766 13 C 2.913687 2.544336 1.508895 2.510960 3.996082 14 H 3.846767 3.308880 2.168142 3.395798 4.929042 15 H 3.493811 3.281199 2.126505 2.995439 4.517502 16 C 2.508653 1.511596 2.543469 2.911688 3.478988 17 H 3.402226 2.171375 3.323308 3.855652 4.311881 18 H 2.974415 2.128040 3.262559 3.472267 3.813212 19 O 2.917027 2.772624 3.797477 3.460102 3.108616 20 O 3.431274 3.737477 2.837049 2.939394 3.928064 21 C 3.274096 3.635985 3.698717 3.302899 3.401244 22 H 4.351852 4.630170 4.694877 4.379989 4.397105 23 H 2.925485 3.669742 3.718898 2.951498 2.792830 6 7 8 9 10 6 H 0.000000 7 C 3.843607 0.000000 8 H 4.785088 1.074305 0.000000 9 C 3.372616 1.392110 2.256503 0.000000 10 H 3.953454 2.264256 2.843962 1.071528 0.000000 11 H 2.494483 3.663030 4.446131 2.586907 2.410180 12 H 4.283244 2.509725 2.376879 3.620885 4.399632 13 C 3.483246 3.103166 3.410791 2.753213 2.680072 14 H 4.307213 3.286919 3.453542 2.764607 2.301831 15 H 3.838971 4.185852 4.462868 3.811784 3.663474 16 C 3.994747 2.716351 2.677195 3.101900 3.389529 17 H 4.938657 2.747661 2.308816 3.291311 3.445052 18 H 4.495746 3.764018 3.651904 4.184144 4.447090 19 O 3.965512 1.414676 2.064656 2.286874 3.303787 20 O 3.143237 2.288701 3.294795 1.408086 2.064266 21 C 3.444101 2.305203 3.241916 2.301880 3.247765 22 H 4.440010 3.061654 3.843120 3.053123 3.854242 23 H 2.834450 2.956560 3.925531 2.957478 3.922444 11 12 13 14 15 11 H 0.000000 12 H 4.864241 0.000000 13 C 2.208308 3.520079 0.000000 14 H 2.493136 4.178844 1.105724 0.000000 15 H 2.596895 4.223232 1.111673 1.762491 0.000000 16 C 3.517495 2.209690 1.542318 2.189203 2.177960 17 H 4.186258 2.500742 2.189039 2.314796 2.885306 18 H 4.211936 2.589266 2.178050 2.901212 2.274739 19 O 4.482578 2.878364 4.310440 4.628335 5.337728 20 O 2.953173 4.423539 3.873209 4.003107 4.824521 21 C 4.096573 4.027484 4.652108 4.964183 5.622672 22 H 4.975645 4.901999 5.622611 5.809611 6.625593 23 H 4.148380 4.092946 4.836283 5.353003 5.677731 16 17 18 19 20 16 C 0.000000 17 H 1.105412 0.000000 18 H 1.111426 1.762441 0.000000 19 O 3.852245 3.998350 4.784139 0.000000 20 O 4.294775 4.623029 5.316624 2.329007 0.000000 21 C 4.633141 4.958848 5.588271 1.451947 1.454734 22 H 5.602702 5.803057 6.590824 2.074327 2.076431 23 H 4.820616 5.351103 5.642764 2.083716 2.082753 21 22 23 21 C 0.000000 22 H 1.097433 0.000000 23 H 1.097920 1.865433 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 -0.581112 0.669682 1.462623 2 6 0 -0.957409 1.350708 0.319272 3 6 0 -1.038176 -1.365019 0.277548 4 6 0 -0.616156 -0.746094 1.435452 5 1 0 -0.093132 1.181288 2.286375 6 1 0 -0.148980 -1.310712 2.237000 7 6 0 0.624638 0.716948 -0.935290 8 1 0 0.296576 1.458908 -1.639563 9 6 0 0.627574 -0.674351 -0.982712 10 1 0 0.257299 -1.384245 -1.694835 11 1 0 -0.897342 -2.436453 0.140549 12 1 0 -0.787242 2.425481 0.242093 13 6 0 -2.097162 -0.733477 -0.592202 14 1 0 -2.025753 -1.097204 -1.633945 15 1 0 -3.085451 -1.086661 -0.225648 16 6 0 -2.063613 0.808060 -0.556382 17 1 0 -1.998778 1.216838 -1.581385 18 1 0 -3.026531 1.186054 -0.149962 19 8 0 1.757133 1.158449 -0.211522 20 8 0 1.738125 -1.169675 -0.272757 21 6 0 2.408630 -0.024122 0.322544 22 1 0 3.451065 -0.023474 -0.020516 23 1 0 2.252935 -0.054027 1.408957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535427 1.0806742 0.9928649 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1329720536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002672 0.000094 0.001011 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.632557312656E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9998 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 0.000071355 -0.000543490 0.000053368 2 6 -0.006249322 0.002526336 0.004917723 3 6 -0.004710934 -0.002733631 0.003575676 4 6 0.000106101 0.000608884 -0.000285885 5 1 0.000025619 0.000069018 0.000025323 6 1 0.000067245 -0.000094806 0.000067888 7 6 0.005988763 -0.002294340 -0.005094474 8 1 0.000151484 -0.000104005 -0.000026907 9 6 0.004058192 0.002535803 -0.003579042 10 1 0.000043534 0.000068093 0.000130116 11 1 -0.000114947 0.000187481 0.000088416 12 1 0.000093588 -0.000236546 -0.000069632 13 6 0.000198763 0.000044180 0.000118736 14 1 0.000021259 0.000034252 -0.000050151 15 1 0.000026041 0.000066989 -0.000022881 16 6 0.000228939 -0.000072571 0.000156728 17 1 0.000028879 -0.000027424 -0.000058315 18 1 0.000028995 -0.000071698 0.000009801 19 8 -0.000099238 0.000119124 -0.000066342 20 8 -0.000014007 -0.000015571 0.000018456 21 6 0.000149319 -0.000066015 0.000082531 22 1 -0.000093283 0.000001425 0.000063131 23 1 -0.000006345 -0.000001490 -0.000054263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249322 RMS 0.001769611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007540927 RMS 0.000790220 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.29D-05 DEPred=-1.92D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 2.4740D+00 8.9274D-02 Trust test= 1.20D+00 RLast= 2.98D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00524 0.01016 0.01245 0.01608 Eigenvalues --- 0.01655 0.01796 0.02112 0.02250 0.02708 Eigenvalues --- 0.02942 0.03203 0.03413 0.03747 0.04680 Eigenvalues --- 0.04821 0.05256 0.06394 0.06857 0.07081 Eigenvalues --- 0.07491 0.07600 0.07942 0.08342 0.08426 Eigenvalues --- 0.08772 0.10182 0.10243 0.11056 0.11398 Eigenvalues --- 0.11441 0.12156 0.12723 0.14291 0.15394 Eigenvalues --- 0.15635 0.19844 0.20587 0.25669 0.26048 Eigenvalues --- 0.28280 0.28632 0.30589 0.32050 0.32894 Eigenvalues --- 0.32920 0.33033 0.33190 0.33302 0.33382 Eigenvalues --- 0.33796 0.33899 0.34226 0.34541 0.36104 Eigenvalues --- 0.36218 0.36400 0.39269 0.39455 0.46068 Eigenvalues --- 0.568751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.84887881D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26251 -0.23496 -0.02755 Iteration 1 RMS(Cart)= 0.00223450 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00022 0.00000 0.00053 0.00053 2.61399 R2 2.67674 -0.00003 -0.00032 -0.00023 -0.00055 2.67620 R3 2.05140 0.00006 -0.00043 0.00031 -0.00012 2.05128 R4 3.99910 0.00754 0.00000 0.00000 0.00000 3.99910 R5 2.06149 -0.00022 -0.00001 -0.00064 -0.00065 2.06084 R6 2.85650 -0.00014 0.00029 -0.00090 -0.00061 2.85589 R7 2.60612 0.00018 0.00011 0.00017 0.00028 2.60640 R8 4.15740 0.00613 0.00000 0.00000 0.00000 4.15740 R9 2.05848 -0.00021 -0.00014 -0.00059 -0.00073 2.05775 R10 2.85140 -0.00012 0.00031 -0.00080 -0.00050 2.85090 R11 2.05236 0.00013 -0.00034 0.00050 0.00017 2.05252 R12 2.03014 -0.00011 -0.00009 -0.00021 -0.00030 2.02984 R13 2.63071 -0.00078 0.00066 -0.00078 -0.00012 2.63059 R14 2.67335 -0.00003 -0.00019 0.00017 -0.00002 2.67333 R15 2.02489 -0.00015 -0.00006 -0.00036 -0.00041 2.02448 R16 2.66090 0.00006 -0.00003 0.00037 0.00034 2.66124 R17 2.08952 0.00004 0.00013 0.00008 0.00021 2.08972 R18 2.10076 -0.00005 0.00006 -0.00022 -0.00016 2.10060 R19 2.91456 0.00013 0.00044 -0.00074 -0.00030 2.91426 R20 2.08893 0.00004 0.00006 0.00012 0.00018 2.08911 R21 2.10029 -0.00004 0.00013 -0.00019 -0.00006 2.10023 R22 2.74378 0.00006 0.00016 0.00023 0.00039 2.74418 R23 2.74905 -0.00001 0.00004 0.00006 0.00011 2.74915 R24 2.07385 -0.00011 0.00012 -0.00037 -0.00024 2.07361 R25 2.07477 -0.00005 0.00000 -0.00019 -0.00018 2.07459 A1 2.05963 0.00008 0.00008 0.00016 0.00024 2.05987 A2 2.11482 -0.00009 0.00011 -0.00025 -0.00014 2.11468 A3 2.09062 0.00002 -0.00019 0.00010 -0.00009 2.09053 A4 1.71048 0.00003 0.00038 -0.00049 -0.00011 1.71037 A5 2.09578 0.00013 -0.00016 0.00075 0.00059 2.09637 A6 2.09585 -0.00023 -0.00052 -0.00004 -0.00056 2.09528 A7 1.70772 -0.00018 -0.00021 -0.00140 -0.00161 1.70611 A8 1.66710 0.00006 0.00075 -0.00089 -0.00013 1.66697 A9 2.01181 0.00014 0.00030 0.00044 0.00074 2.01255 A10 1.67938 0.00007 -0.00065 -0.00241 -0.00306 1.67633 A11 2.10303 0.00013 -0.00029 0.00038 0.00009 2.10312 A12 2.10702 -0.00028 -0.00045 0.00023 -0.00022 2.10680 A13 1.71010 -0.00020 0.00217 0.00191 0.00408 1.71418 A14 1.64065 0.00015 0.00032 -0.00129 -0.00097 1.63968 A15 2.01521 0.00014 0.00011 0.00005 0.00016 2.01537 A16 2.06263 0.00024 0.00036 0.00075 0.00112 2.06375 A17 2.08843 -0.00004 -0.00031 -0.00018 -0.00049 2.08794 A18 2.11528 -0.00017 0.00000 -0.00049 -0.00049 2.11479 A19 1.52430 0.00046 0.00225 0.00175 0.00400 1.52829 A20 1.89766 -0.00068 -0.00120 -0.00127 -0.00247 1.89519 A21 1.77389 0.00011 0.00040 -0.00092 -0.00052 1.77337 A22 2.30306 -0.00003 -0.00038 0.00007 -0.00031 2.30275 A23 1.94369 -0.00011 -0.00048 -0.00025 -0.00073 1.94296 A24 1.90461 0.00022 0.00006 0.00032 0.00038 1.90499 A25 1.86779 0.00004 0.00119 0.00198 0.00318 1.87097 A26 1.48175 -0.00002 -0.00005 -0.00110 -0.00115 1.48060 A27 1.77002 -0.00002 0.00000 -0.00064 -0.00065 1.76937 A28 2.32407 -0.00001 0.00021 0.00025 0.00045 2.32452 A29 1.91352 0.00003 -0.00026 -0.00013 -0.00039 1.91314 A30 1.95473 -0.00002 -0.00053 -0.00033 -0.00086 1.95387 A31 1.93912 -0.00006 -0.00020 0.00007 -0.00014 1.93899 A32 1.87643 0.00001 0.00009 0.00028 0.00037 1.87680 A33 1.97108 0.00014 -0.00008 0.00060 0.00052 1.97160 A34 1.83750 0.00004 0.00011 0.00019 0.00030 1.83781 A35 1.92758 0.00007 -0.00002 -0.00054 -0.00056 1.92701 A36 1.90628 -0.00022 0.00012 -0.00061 -0.00049 1.90579 A37 1.96945 0.00020 0.00010 0.00076 0.00086 1.97031 A38 1.94065 -0.00004 -0.00026 0.00001 -0.00025 1.94040 A39 1.87560 -0.00005 0.00004 0.00005 0.00009 1.87568 A40 1.92767 0.00000 -0.00011 -0.00051 -0.00062 1.92706 A41 1.90665 -0.00018 0.00010 -0.00072 -0.00062 1.90603 A42 1.83809 0.00006 0.00015 0.00037 0.00052 1.83861 A43 1.86837 -0.00010 0.00001 -0.00019 -0.00018 1.86819 A44 1.86799 -0.00002 0.00018 0.00005 0.00023 1.86822 A45 1.85879 -0.00011 -0.00004 -0.00020 -0.00024 1.85855 A46 1.88678 0.00005 0.00006 0.00007 0.00013 1.88691 A47 1.89919 0.00000 0.00008 -0.00002 0.00006 1.89925 A48 1.88636 0.00009 -0.00003 0.00019 0.00016 1.88652 A49 1.89454 -0.00003 0.00005 -0.00003 0.00002 1.89456 A50 2.03090 -0.00001 -0.00012 -0.00002 -0.00014 2.03076 D1 -1.14943 -0.00022 -0.00044 -0.00054 -0.00098 -1.15041 D2 -2.96334 -0.00006 -0.00038 0.00122 0.00084 -2.96250 D3 0.61626 -0.00020 0.00056 -0.00190 -0.00135 0.61491 D4 1.78835 -0.00009 -0.00044 -0.00050 -0.00093 1.78741 D5 -0.02556 0.00007 -0.00038 0.00126 0.00088 -0.02468 D6 -2.72915 -0.00007 0.00056 -0.00186 -0.00130 -2.73045 D7 -0.01330 -0.00001 0.00000 -0.00038 -0.00037 -0.01367 D8 2.93453 0.00016 0.00032 0.00003 0.00036 2.93489 D9 -2.95400 -0.00013 -0.00003 -0.00038 -0.00041 -2.95441 D10 -0.00617 0.00004 0.00029 0.00003 0.00032 -0.00584 D11 -2.95286 -0.00010 -0.00045 -0.00109 -0.00154 -2.95440 D12 0.99677 -0.00008 -0.00068 -0.00158 -0.00225 0.99452 D13 -1.01082 -0.00012 -0.00048 -0.00102 -0.00149 -1.01231 D14 -0.82313 0.00000 -0.00058 -0.00078 -0.00136 -0.82449 D15 3.12650 0.00001 -0.00081 -0.00127 -0.00207 3.12443 D16 1.11891 -0.00002 -0.00060 -0.00071 -0.00131 1.11760 D17 1.21018 0.00012 -0.00015 -0.00075 -0.00091 1.20928 D18 -1.12337 0.00013 -0.00038 -0.00124 -0.00162 -1.12499 D19 -3.13096 0.00010 -0.00018 -0.00068 -0.00086 -3.13182 D20 -0.59222 0.00020 -0.00078 0.00127 0.00049 -0.59174 D21 -2.76937 0.00008 -0.00051 0.00135 0.00084 -2.76852 D22 1.51075 0.00006 -0.00057 0.00087 0.00030 1.51105 D23 1.19794 0.00022 0.00001 0.00014 0.00015 1.19808 D24 -0.97920 0.00009 0.00028 0.00022 0.00050 -0.97870 D25 -2.98227 0.00008 0.00023 -0.00026 -0.00004 -2.98231 D26 2.96728 0.00007 0.00021 -0.00179 -0.00158 2.96569 D27 0.79013 -0.00005 0.00048 -0.00171 -0.00123 0.78891 D28 -1.21294 -0.00007 0.00043 -0.00219 -0.00176 -1.21470 D29 1.13147 0.00036 -0.00042 0.00011 -0.00031 1.13115 D30 -1.81325 0.00018 -0.00072 -0.00034 -0.00106 -1.81431 D31 2.93054 0.00020 0.00167 0.00097 0.00263 2.93317 D32 -0.01418 0.00001 0.00138 0.00051 0.00189 -0.01229 D33 -0.58633 0.00020 -0.00031 0.00307 0.00276 -0.58356 D34 2.75214 0.00002 -0.00060 0.00262 0.00202 2.75416 D35 -1.00674 0.00009 -0.00032 -0.00164 -0.00197 -1.00871 D36 2.94295 0.00010 -0.00072 -0.00187 -0.00259 2.94036 D37 0.99785 0.00013 -0.00017 -0.00134 -0.00151 0.99634 D38 -3.13702 -0.00001 -0.00033 -0.00189 -0.00222 -3.13925 D39 0.81268 -0.00001 -0.00074 -0.00211 -0.00285 0.80983 D40 -1.13243 0.00002 -0.00019 -0.00159 -0.00177 -1.13420 D41 1.11419 -0.00015 -0.00082 -0.00198 -0.00281 1.11138 D42 -1.21930 -0.00014 -0.00122 -0.00221 -0.00343 -1.22273 D43 3.11879 -0.00012 -0.00067 -0.00168 -0.00235 3.11643 D44 2.72979 -0.00004 -0.00036 -0.00355 -0.00391 2.72588 D45 -1.55135 -0.00002 -0.00027 -0.00313 -0.00341 -1.55476 D46 0.55273 -0.00020 -0.00011 -0.00334 -0.00345 0.54928 D47 0.99023 -0.00016 0.00029 0.00003 0.00032 0.99056 D48 2.99228 -0.00014 0.00037 0.00045 0.00082 2.99310 D49 -1.18683 -0.00032 0.00054 0.00024 0.00078 -1.18605 D50 -0.76916 -0.00003 -0.00231 -0.00148 -0.00379 -0.77296 D51 1.23288 0.00000 -0.00223 -0.00106 -0.00329 1.22959 D52 -2.94623 -0.00018 -0.00207 -0.00127 -0.00333 -2.94956 D53 0.00623 0.00002 0.00073 0.00194 0.00267 0.00890 D54 1.73721 0.00002 0.00195 0.00244 0.00439 1.74160 D55 -1.89975 0.00001 0.00027 0.00178 0.00205 -1.89770 D56 -1.80567 0.00005 -0.00113 0.00063 -0.00050 -1.80618 D57 -0.07469 0.00005 0.00009 0.00113 0.00122 -0.07347 D58 2.57153 0.00005 -0.00159 0.00046 -0.00112 2.57041 D59 1.92712 -0.00009 0.00063 0.00040 0.00103 1.92815 D60 -2.62508 -0.00009 0.00185 0.00090 0.00275 -2.62233 D61 0.02114 -0.00010 0.00017 0.00024 0.00041 0.02155 D62 1.89936 -0.00052 -0.00143 -0.00248 -0.00391 1.89545 D63 -2.78343 0.00000 0.00109 -0.00098 0.00011 -2.78332 D64 -0.10309 0.00012 -0.00029 -0.00074 -0.00103 -0.10412 D65 -1.90093 0.00000 -0.00122 -0.00151 -0.00273 -1.90366 D66 0.06944 0.00004 0.00002 0.00037 0.00039 0.06983 D67 2.82774 0.00004 -0.00106 0.00002 -0.00104 2.82669 D68 0.02174 -0.00002 0.00051 0.00113 0.00165 0.02338 D69 2.20594 0.00007 0.00016 0.00132 0.00148 2.20742 D70 -2.06338 0.00004 0.00033 0.00107 0.00141 -2.06197 D71 -2.16160 -0.00011 0.00086 0.00102 0.00188 -2.15973 D72 0.02260 -0.00001 0.00050 0.00121 0.00171 0.02431 D73 2.03646 -0.00005 0.00068 0.00096 0.00164 2.03810 D74 2.10869 -0.00007 0.00067 0.00145 0.00211 2.11080 D75 -1.99029 0.00003 0.00031 0.00164 0.00195 -1.98834 D76 0.02357 0.00000 0.00049 0.00139 0.00187 0.02545 D77 0.14257 -0.00011 0.00030 0.00091 0.00120 0.14378 D78 2.16607 -0.00004 0.00027 0.00106 0.00133 2.16740 D79 -1.89661 -0.00001 0.00021 0.00106 0.00127 -1.89534 D80 -0.13009 0.00004 -0.00020 -0.00079 -0.00099 -0.13109 D81 -2.15388 0.00000 -0.00024 -0.00086 -0.00110 -2.15497 D82 1.91219 -0.00003 -0.00010 -0.00094 -0.00104 1.91115 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009939 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-5.077716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383261 0.737340 1.328713 2 6 0 -0.820897 1.391301 0.191073 3 6 0 -0.800821 -1.327412 0.180229 4 6 0 -0.365837 -0.678686 1.317005 5 1 0 0.110871 1.275955 2.131223 6 1 0 0.147242 -1.215973 2.109339 7 6 0 0.744569 0.804531 -1.106412 8 1 0 0.368802 1.523470 -1.810481 9 6 0 0.798606 -0.586154 -1.135966 10 1 0 0.436298 -1.319406 -1.827905 11 1 0 -0.626030 -2.394501 0.051753 12 1 0 -0.693347 2.470272 0.096972 13 6 0 -1.907727 -0.745072 -0.663342 14 1 0 -1.852993 -1.116604 -1.703457 15 1 0 -2.870973 -1.130673 -0.264468 16 6 0 -1.931684 0.796776 -0.643576 17 1 0 -1.914119 1.195911 -1.674367 18 1 0 -2.895453 1.141966 -0.210918 19 8 0 1.880622 1.298632 -0.423387 20 8 0 1.947879 -1.029213 -0.453261 21 6 0 2.591581 0.148924 0.107146 22 1 0 3.622917 0.183643 -0.265974 23 1 0 2.468343 0.128717 1.197844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383263 0.000000 3 C 2.399286 2.718809 0.000000 4 C 1.416182 2.399928 1.379246 0.000000 5 H 1.085492 2.155384 3.378621 2.170443 0.000000 6 H 2.169387 3.378597 2.152373 1.086149 2.492289 7 C 2.684464 2.116235 2.930675 3.050555 3.332580 8 H 3.322370 2.332182 3.668580 3.894915 3.957881 9 C 3.036954 2.879957 2.200000 2.716902 3.822950 10 H 3.855661 3.606209 2.358629 3.308233 4.745155 11 H 3.390869 3.793374 1.088916 2.147693 4.282460 12 H 2.148579 1.090551 3.800117 3.392887 2.492255 13 C 2.913731 2.544664 1.508633 2.510699 3.996108 14 H 3.845943 3.308180 2.167897 3.395085 4.928070 15 H 3.495199 3.281872 2.126498 2.996842 4.519136 16 C 2.508201 1.511273 2.543557 2.910798 3.478671 17 H 3.401809 2.170985 3.323570 3.854815 4.311555 18 H 2.974104 2.127803 3.261642 3.471063 3.813340 19 O 2.917202 2.772067 3.801394 3.461984 3.107823 20 O 3.424960 3.733654 2.836474 2.934279 3.920197 21 C 3.269272 3.632568 3.700446 3.300760 3.394260 22 H 4.347306 4.627614 4.695939 4.377167 4.390235 23 H 2.918765 3.664261 3.720657 2.949352 2.782988 6 7 8 9 10 6 H 0.000000 7 C 3.844514 0.000000 8 H 4.787340 1.074145 0.000000 9 C 3.369414 1.392049 2.256151 0.000000 10 H 3.949195 2.264220 2.843730 1.071310 0.000000 11 H 2.494101 3.667928 4.450630 2.590441 2.411946 12 H 4.283061 2.508073 2.379700 3.617707 4.398057 13 C 3.483160 3.103587 3.412447 2.751884 2.679649 14 H 4.306765 3.285507 3.452220 2.763043 2.301624 15 H 3.840815 4.186410 4.464390 3.810751 3.663059 16 C 3.993950 2.715991 2.679923 3.099908 3.389425 17 H 4.937897 2.746702 2.310314 3.290063 3.445991 18 H 4.494604 3.763713 3.655067 4.181888 4.446748 19 O 3.967688 1.414664 2.064021 2.287126 3.303463 20 O 3.137529 2.288488 3.294195 1.408266 2.063670 21 C 3.441876 2.305211 3.241514 2.302265 3.247408 22 H 4.436367 3.062144 3.843163 3.053883 3.854001 23 H 2.833112 2.955963 3.924720 2.957318 3.921916 11 12 13 14 15 11 H 0.000000 12 H 4.865449 0.000000 13 C 2.207878 3.520118 0.000000 14 H 2.493837 4.177560 1.105835 0.000000 15 H 2.595579 4.223683 1.111591 1.762717 0.000000 16 C 3.517452 2.209633 1.542161 2.188735 2.177395 17 H 4.186852 2.500384 2.188522 2.313506 2.883814 18 H 4.210211 2.590070 2.177430 2.900954 2.273402 19 O 4.488685 2.875558 4.311136 4.627292 5.338955 20 O 2.957035 4.418736 3.871765 4.002156 4.823616 21 C 4.101841 4.022376 4.651521 4.963273 5.622718 22 H 4.980093 4.898014 5.622137 5.808837 6.625560 23 H 4.153950 4.085472 4.835029 5.351852 5.677387 16 17 18 19 20 16 C 0.000000 17 H 1.105507 0.000000 18 H 1.111396 1.762842 0.000000 19 O 3.851496 3.996944 4.783365 0.000000 20 O 4.292023 4.621396 5.313249 2.329008 0.000000 21 C 4.630682 4.956945 5.585234 1.452156 1.454790 22 H 5.601081 5.802329 6.588669 2.074505 2.076499 23 H 4.816365 5.347380 5.637516 2.083868 2.082746 21 22 23 21 C 0.000000 22 H 1.097305 0.000000 23 H 1.097824 1.865160 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 -0.576994 0.661885 1.465383 2 6 0 -0.953696 1.350301 0.326262 3 6 0 -1.041885 -1.366520 0.271220 4 6 0 -0.615785 -0.753344 1.430863 5 1 0 -0.086148 1.167770 2.290879 6 1 0 -0.148673 -1.322967 2.229021 7 6 0 0.625466 0.720648 -0.933989 8 1 0 0.300089 1.464857 -1.636891 9 6 0 0.624792 -0.670471 -0.984847 10 1 0 0.254502 -1.377827 -1.699157 11 1 0 -0.906053 -2.437713 0.130389 12 1 0 -0.780385 2.424549 0.253754 13 6 0 -2.098737 -0.727108 -0.594914 14 1 0 -2.027575 -1.084614 -1.638943 15 1 0 -3.088192 -1.079523 -0.231024 16 6 0 -2.061690 0.813966 -0.550461 17 1 0 -1.997155 1.227769 -1.573568 18 1 0 -3.023502 1.191166 -0.140780 19 8 0 1.759251 1.157948 -0.209714 20 8 0 1.734366 -1.169985 -0.275943 21 6 0 2.407426 -0.027520 0.322537 22 1 0 3.450098 -0.028805 -0.019388 23 1 0 2.250678 -0.059393 1.408645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537486 1.0814601 0.9933178 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1737103774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002301 -0.000252 0.000784 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.633173508857E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9998 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 -0.000019688 -0.000220953 -0.000114590 2 6 -0.005887942 0.002188204 0.005023161 3 6 -0.004591413 -0.002236898 0.003788618 4 6 0.000000507 0.000304839 -0.000192699 5 1 0.000019545 0.000105354 0.000050897 6 1 0.000055752 -0.000112811 0.000065863 7 6 0.005882986 -0.002281714 -0.004960696 8 1 -0.000003747 -0.000042163 -0.000003548 9 6 0.004442181 0.002305642 -0.003641460 10 1 -0.000050437 0.000016711 0.000027235 11 1 0.000004420 0.000054259 0.000003488 12 1 0.000050705 -0.000084839 -0.000022609 13 6 0.000080164 -0.000027216 -0.000006801 14 1 -0.000005059 -0.000006340 -0.000018714 15 1 -0.000008104 0.000004924 -0.000017734 16 6 0.000071161 0.000031742 0.000001668 17 1 -0.000015481 0.000007302 -0.000031078 18 1 0.000000424 -0.000004803 -0.000000622 19 8 -0.000004481 -0.000017664 0.000026643 20 8 0.000022241 0.000030947 0.000029585 21 6 0.000030270 -0.000022724 -0.000014847 22 1 -0.000063217 0.000006518 0.000022412 23 1 -0.000010786 0.000001685 -0.000014172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005887942 RMS 0.001736775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007487020 RMS 0.000786782 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -6.16D-06 DEPred=-5.08D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.4740D+00 5.7699D-02 Trust test= 1.21D+00 RLast= 1.92D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00525 0.01020 0.01245 0.01575 Eigenvalues --- 0.01664 0.01788 0.02156 0.02423 0.02720 Eigenvalues --- 0.02875 0.03040 0.03407 0.03787 0.04521 Eigenvalues --- 0.04821 0.05173 0.06069 0.06800 0.07075 Eigenvalues --- 0.07493 0.07600 0.07760 0.08306 0.08421 Eigenvalues --- 0.08664 0.10183 0.10317 0.11074 0.11402 Eigenvalues --- 0.11427 0.12133 0.12795 0.14331 0.15349 Eigenvalues --- 0.15588 0.19760 0.20551 0.25670 0.26226 Eigenvalues --- 0.28498 0.28765 0.30447 0.31650 0.32898 Eigenvalues --- 0.32925 0.33036 0.33191 0.33294 0.33383 Eigenvalues --- 0.33797 0.33870 0.34499 0.34706 0.36178 Eigenvalues --- 0.36241 0.36451 0.39254 0.39610 0.46065 Eigenvalues --- 0.557981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.50574859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34726 -0.40968 0.04973 0.01269 Iteration 1 RMS(Cart)= 0.00098396 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 0.00002 0.00018 -0.00075 -0.00057 2.61342 R2 2.67620 0.00014 -0.00014 -0.00009 -0.00024 2.67596 R3 2.05128 0.00010 0.00008 0.00017 0.00025 2.05154 R4 3.99910 0.00749 0.00000 0.00000 0.00000 3.99910 R5 2.06084 -0.00008 -0.00025 -0.00008 -0.00032 2.06052 R6 2.85589 0.00005 -0.00028 0.00025 -0.00003 2.85586 R7 2.60640 0.00012 0.00008 -0.00037 -0.00029 2.60610 R8 4.15740 0.00620 0.00000 0.00000 0.00000 4.15740 R9 2.05775 -0.00005 -0.00023 -0.00002 -0.00025 2.05750 R10 2.85090 0.00007 -0.00025 0.00023 -0.00002 2.85088 R11 2.05252 0.00013 0.00016 0.00026 0.00042 2.05294 R12 2.02984 -0.00002 -0.00008 -0.00002 -0.00010 2.02974 R13 2.63059 -0.00066 -0.00010 -0.00040 -0.00049 2.63010 R14 2.67333 0.00000 0.00005 0.00002 0.00006 2.67339 R15 2.02448 -0.00001 -0.00014 0.00008 -0.00006 2.02442 R16 2.66124 0.00004 0.00013 0.00005 0.00018 2.66142 R17 2.08972 0.00002 0.00005 0.00008 0.00013 2.08985 R18 2.10060 0.00000 -0.00007 0.00008 0.00002 2.10062 R19 2.91426 0.00026 -0.00018 0.00040 0.00021 2.91448 R20 2.08911 0.00003 0.00006 0.00009 0.00015 2.08926 R21 2.10023 0.00000 -0.00005 0.00009 0.00004 2.10027 R22 2.74418 -0.00006 0.00011 -0.00009 0.00002 2.74420 R23 2.74915 -0.00007 0.00004 -0.00011 -0.00007 2.74909 R24 2.07361 -0.00007 -0.00013 -0.00011 -0.00024 2.07337 R25 2.07459 -0.00001 -0.00007 0.00000 -0.00006 2.07452 A1 2.05987 0.00010 0.00009 -0.00004 0.00005 2.05992 A2 2.11468 -0.00011 -0.00013 -0.00025 -0.00037 2.11431 A3 2.09053 0.00003 0.00005 0.00033 0.00038 2.09091 A4 1.71037 0.00005 -0.00016 0.00021 0.00004 1.71041 A5 2.09637 0.00008 0.00025 -0.00018 0.00007 2.09644 A6 2.09528 -0.00015 -0.00007 0.00025 0.00017 2.09546 A7 1.70611 -0.00014 -0.00052 -0.00038 -0.00090 1.70521 A8 1.66697 0.00005 -0.00027 -0.00010 -0.00037 1.66660 A9 2.01255 0.00008 0.00022 0.00004 0.00027 2.01282 A10 1.67633 0.00016 -0.00090 -0.00041 -0.00131 1.67501 A11 2.10312 0.00012 0.00011 -0.00007 0.00004 2.10316 A12 2.10680 -0.00024 0.00003 0.00029 0.00032 2.10712 A13 1.71418 -0.00031 0.00080 0.00012 0.00092 1.71511 A14 1.63968 0.00019 -0.00043 -0.00033 -0.00076 1.63892 A15 2.01537 0.00010 0.00007 0.00001 0.00008 2.01544 A16 2.06375 0.00018 0.00032 0.00019 0.00051 2.06426 A17 2.08794 0.00000 -0.00006 0.00016 0.00009 2.08803 A18 2.11479 -0.00016 -0.00022 -0.00030 -0.00051 2.11428 A19 1.52829 0.00031 0.00085 -0.00006 0.00078 1.52908 A20 1.89519 -0.00054 -0.00053 -0.00032 -0.00085 1.89433 A21 1.77337 0.00014 -0.00029 -0.00038 -0.00067 1.77269 A22 2.30275 0.00001 -0.00002 0.00011 0.00009 2.30284 A23 1.94296 -0.00006 -0.00014 0.00028 0.00014 1.94311 A24 1.90499 0.00013 0.00011 0.00003 0.00013 1.90512 A25 1.87097 -0.00015 0.00077 0.00034 0.00111 1.87208 A26 1.48060 0.00006 -0.00028 -0.00091 -0.00119 1.47941 A27 1.76937 0.00007 -0.00022 -0.00012 -0.00034 1.76903 A28 2.32452 -0.00001 0.00007 0.00006 0.00013 2.32465 A29 1.91314 0.00004 -0.00008 0.00005 -0.00002 1.91311 A30 1.95387 -0.00002 -0.00016 0.00021 0.00005 1.95392 A31 1.93899 -0.00006 0.00001 0.00002 0.00003 1.93902 A32 1.87680 0.00001 0.00011 0.00009 0.00021 1.87701 A33 1.97160 0.00011 0.00021 -0.00017 0.00004 1.97164 A34 1.83781 0.00001 0.00007 -0.00019 -0.00012 1.83769 A35 1.92701 0.00011 -0.00019 0.00015 -0.00004 1.92697 A36 1.90579 -0.00018 -0.00021 0.00009 -0.00012 1.90567 A37 1.97031 0.00010 0.00029 -0.00017 0.00011 1.97043 A38 1.94040 0.00000 -0.00002 0.00015 0.00013 1.94053 A39 1.87568 -0.00005 0.00003 -0.00004 -0.00001 1.87568 A40 1.92706 0.00004 -0.00019 0.00012 -0.00007 1.92699 A41 1.90603 -0.00012 -0.00025 0.00010 -0.00015 1.90588 A42 1.83861 0.00001 0.00014 -0.00017 -0.00004 1.83857 A43 1.86819 -0.00006 -0.00007 -0.00002 -0.00009 1.86810 A44 1.86822 -0.00003 0.00003 -0.00005 -0.00002 1.86820 A45 1.85855 -0.00007 -0.00005 -0.00001 -0.00006 1.85849 A46 1.88691 0.00004 0.00003 -0.00007 -0.00004 1.88687 A47 1.89925 -0.00002 0.00000 -0.00004 -0.00004 1.89921 A48 1.88652 0.00007 0.00006 0.00005 0.00011 1.88663 A49 1.89456 -0.00004 -0.00001 -0.00001 -0.00002 1.89454 A50 2.03076 0.00001 -0.00003 0.00007 0.00005 2.03081 D1 -1.15041 -0.00019 -0.00022 0.00004 -0.00018 -1.15059 D2 -2.96250 -0.00007 0.00043 0.00042 0.00084 -2.96165 D3 0.61491 -0.00013 -0.00066 0.00012 -0.00054 0.61437 D4 1.78741 -0.00006 -0.00015 0.00030 0.00016 1.78757 D5 -0.02468 0.00005 0.00050 0.00068 0.00118 -0.02350 D6 -2.73045 -0.00001 -0.00059 0.00038 -0.00021 -2.73066 D7 -0.01367 0.00001 -0.00013 -0.00024 -0.00037 -0.01404 D8 2.93489 0.00015 0.00008 -0.00001 0.00007 2.93496 D9 -2.95441 -0.00010 -0.00018 -0.00043 -0.00061 -2.95502 D10 -0.00584 0.00004 0.00003 -0.00020 -0.00017 -0.00601 D11 -2.95440 -0.00007 -0.00043 -0.00041 -0.00084 -2.95524 D12 0.99452 -0.00007 -0.00063 -0.00041 -0.00104 0.99347 D13 -1.01231 -0.00007 -0.00041 -0.00015 -0.00055 -1.01286 D14 -0.82449 -0.00001 -0.00035 -0.00064 -0.00098 -0.82548 D15 3.12443 -0.00001 -0.00054 -0.00065 -0.00119 3.12324 D16 1.11760 -0.00001 -0.00032 -0.00038 -0.00070 1.11690 D17 1.20928 0.00006 -0.00027 -0.00068 -0.00094 1.20833 D18 -1.12499 0.00006 -0.00046 -0.00069 -0.00115 -1.12614 D19 -3.13182 0.00006 -0.00024 -0.00042 -0.00066 -3.13248 D20 -0.59174 0.00015 0.00043 -0.00034 0.00008 -0.59166 D21 -2.76852 0.00002 0.00048 -0.00049 -0.00002 -2.76854 D22 1.51105 0.00003 0.00031 -0.00035 -0.00004 1.51101 D23 1.19808 0.00020 0.00005 -0.00011 -0.00005 1.19803 D24 -0.97870 0.00007 0.00011 -0.00026 -0.00015 -0.97885 D25 -2.98231 0.00009 -0.00007 -0.00011 -0.00017 -2.98249 D26 2.96569 0.00009 -0.00062 -0.00057 -0.00120 2.96450 D27 0.78891 -0.00004 -0.00057 -0.00072 -0.00130 0.78761 D28 -1.21470 -0.00003 -0.00074 -0.00058 -0.00132 -1.21602 D29 1.13115 0.00040 0.00002 0.00009 0.00011 1.13126 D30 -1.81431 0.00023 -0.00022 -0.00020 -0.00041 -1.81472 D31 2.93317 0.00016 0.00043 -0.00004 0.00039 2.93356 D32 -0.01229 0.00000 0.00019 -0.00033 -0.00014 -0.01243 D33 -0.58356 0.00012 0.00108 0.00068 0.00176 -0.58181 D34 2.75416 -0.00004 0.00085 0.00039 0.00124 2.75540 D35 -1.00871 0.00009 -0.00058 -0.00034 -0.00092 -1.00963 D36 2.94036 0.00010 -0.00069 -0.00015 -0.00084 2.93952 D37 0.99634 0.00011 -0.00048 -0.00021 -0.00069 0.99565 D38 -3.13925 0.00000 -0.00066 -0.00019 -0.00085 -3.14010 D39 0.80983 0.00001 -0.00076 -0.00001 -0.00077 0.80906 D40 -1.13420 0.00002 -0.00055 -0.00006 -0.00062 -1.13481 D41 1.11138 -0.00010 -0.00076 -0.00015 -0.00092 1.11047 D42 -1.22273 -0.00008 -0.00087 0.00003 -0.00084 -1.22357 D43 3.11643 -0.00007 -0.00066 -0.00003 -0.00068 3.11575 D44 2.72588 0.00004 -0.00130 -0.00092 -0.00222 2.72366 D45 -1.55476 0.00003 -0.00115 -0.00108 -0.00224 -1.55699 D46 0.54928 -0.00013 -0.00121 -0.00101 -0.00222 0.54706 D47 0.99056 -0.00022 0.00002 -0.00028 -0.00026 0.99029 D48 2.99310 -0.00024 0.00017 -0.00045 -0.00027 2.99283 D49 -1.18605 -0.00039 0.00011 -0.00037 -0.00026 -1.18631 D50 -0.77296 0.00002 -0.00067 -0.00026 -0.00093 -0.77388 D51 1.22959 0.00000 -0.00052 -0.00042 -0.00094 1.22865 D52 -2.94956 -0.00016 -0.00058 -0.00034 -0.00092 -2.95048 D53 0.00890 0.00001 0.00074 0.00054 0.00128 0.01018 D54 1.74160 -0.00005 0.00114 -0.00040 0.00073 1.74233 D55 -1.89770 -0.00002 0.00065 0.00049 0.00115 -1.89656 D56 -1.80618 0.00010 0.00005 0.00090 0.00095 -1.80523 D57 -0.07347 0.00004 0.00045 -0.00004 0.00040 -0.07307 D58 2.57041 0.00008 -0.00004 0.00085 0.00081 2.57122 D59 1.92815 -0.00004 0.00019 -0.00004 0.00015 1.92830 D60 -2.62233 -0.00010 0.00059 -0.00099 -0.00040 -2.62274 D61 0.02155 -0.00006 0.00010 -0.00009 0.00001 0.02156 D62 1.89545 -0.00040 -0.00103 -0.00045 -0.00148 1.89397 D63 -2.78332 -0.00002 -0.00025 -0.00061 -0.00086 -2.78418 D64 -0.10412 0.00010 -0.00033 0.00008 -0.00025 -0.10437 D65 -1.90366 0.00012 -0.00055 -0.00029 -0.00084 -1.90450 D66 0.06983 0.00000 0.00018 0.00006 0.00024 0.07007 D67 2.82669 0.00003 -0.00013 0.00072 0.00059 2.82728 D68 0.02338 -0.00004 0.00043 0.00067 0.00111 0.02449 D69 2.20742 0.00007 0.00047 0.00084 0.00131 2.20874 D70 -2.06197 0.00004 0.00038 0.00076 0.00114 -2.06083 D71 -2.15973 -0.00012 0.00041 0.00066 0.00107 -2.15866 D72 0.02431 -0.00001 0.00045 0.00082 0.00128 0.02559 D73 2.03810 -0.00004 0.00037 0.00074 0.00111 2.03921 D74 2.11080 -0.00008 0.00056 0.00075 0.00131 2.11211 D75 -1.98834 0.00002 0.00060 0.00092 0.00152 -1.98683 D76 0.02545 -0.00001 0.00051 0.00084 0.00135 0.02679 D77 0.14378 -0.00011 0.00043 -0.00005 0.00038 0.14415 D78 2.16740 -0.00004 0.00048 -0.00003 0.00045 2.16785 D79 -1.89534 -0.00002 0.00047 -0.00001 0.00046 -1.89488 D80 -0.13109 0.00006 -0.00038 -0.00001 -0.00038 -0.13147 D81 -2.15497 0.00002 -0.00041 0.00005 -0.00036 -2.15533 D82 1.91115 -0.00001 -0.00041 -0.00006 -0.00047 1.91068 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003780 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-7.877689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382152 0.736810 1.328356 2 6 0 -0.820261 1.391032 0.191411 3 6 0 -0.801383 -1.328026 0.180373 4 6 0 -0.365177 -0.679094 1.316376 5 1 0 0.112454 1.275541 2.130677 6 1 0 0.148300 -1.216885 2.108411 7 6 0 0.744279 0.804400 -1.107252 8 1 0 0.368279 1.522744 -1.811725 9 6 0 0.798027 -0.586062 -1.135446 10 1 0 0.435509 -1.320001 -1.826496 11 1 0 -0.627212 -2.395112 0.052164 12 1 0 -0.691764 2.469697 0.097078 13 6 0 -1.907521 -0.745039 -0.663740 14 1 0 -1.852041 -1.115994 -1.704093 15 1 0 -2.871264 -1.130615 -0.266015 16 6 0 -1.931306 0.796915 -0.643155 17 1 0 -1.914229 1.196544 -1.673849 18 1 0 -2.894952 1.141831 -0.209949 19 8 0 1.880251 1.299118 -0.424469 20 8 0 1.947142 -1.028695 -0.452001 21 6 0 2.590716 0.149824 0.107655 22 1 0 3.622179 0.184092 -0.264782 23 1 0 2.466716 0.130717 1.198252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382964 0.000000 3 C 2.399410 2.719146 0.000000 4 C 1.416057 2.399598 1.379091 0.000000 5 H 1.085627 2.155006 3.378957 2.170672 0.000000 6 H 2.169514 3.378495 2.152111 1.086369 2.492783 7 C 2.684326 2.116235 2.931602 3.050512 3.332471 8 H 3.322792 2.332923 3.669258 3.895005 3.958420 9 C 3.035314 2.878942 2.200000 2.715350 3.821405 10 H 3.853847 3.605358 2.357432 3.305980 4.743462 11 H 3.390819 3.793619 1.088782 2.147467 4.282642 12 H 2.148209 1.090380 3.800217 3.392378 2.491646 13 C 2.913944 2.544840 1.508622 2.510783 3.996474 14 H 3.845673 3.307972 2.167960 3.394831 4.927894 15 H 3.496422 3.282461 2.126650 2.998050 4.520652 16 C 2.508056 1.511256 2.543678 2.910520 3.478532 17 H 3.401743 2.171126 3.324157 3.854741 4.311393 18 H 2.973985 2.127800 3.261223 3.470619 3.813253 19 O 2.916686 2.771376 3.802483 3.462053 3.107159 20 O 3.422322 3.731967 2.836174 2.931927 3.917373 21 C 3.266895 3.630754 3.700765 3.299305 3.391406 22 H 4.344911 4.626023 4.696015 4.375403 4.387215 23 H 2.915532 3.661467 3.720817 2.947773 2.778954 6 7 8 9 10 6 H 0.000000 7 C 3.844643 0.000000 8 H 4.787632 1.074093 0.000000 9 C 3.367891 1.391787 2.255903 0.000000 10 H 3.946722 2.264008 2.843579 1.071278 0.000000 11 H 2.493550 3.669076 4.451369 2.591213 2.411349 12 H 4.282762 2.507159 2.379903 3.616111 4.396896 13 C 3.483369 3.103145 3.411741 2.750958 2.678129 14 H 4.306592 3.284054 3.450267 2.761711 2.299888 15 H 3.842279 4.186182 4.463650 3.810006 3.661382 16 C 3.993904 2.715547 2.679641 3.099070 3.388723 17 H 4.938033 2.746357 2.309819 3.289970 3.446385 18 H 4.494410 3.763378 3.655059 4.180939 4.445875 19 O 3.968048 1.414698 2.064109 2.287051 3.303445 20 O 3.134797 2.288334 3.294162 1.408363 2.063767 21 C 3.440394 2.305167 3.241628 2.302295 3.247499 22 H 4.434254 3.062163 3.843551 3.054018 3.854363 23 H 2.831867 2.955671 3.924428 2.957100 3.921669 11 12 13 14 15 11 H 0.000000 12 H 4.865444 0.000000 13 C 2.207816 3.520146 0.000000 14 H 2.494151 4.177037 1.105903 0.000000 15 H 2.595373 4.224251 1.111600 1.762696 0.000000 16 C 3.517551 2.209662 1.542274 2.188856 2.177413 17 H 4.187545 2.500304 2.188632 2.313572 2.883328 18 H 4.209669 2.590662 2.177434 2.901361 2.273260 19 O 4.490199 2.873592 4.310805 4.626036 5.339064 20 O 2.957799 4.416340 3.870881 4.001143 4.823071 21 C 4.103028 4.019526 4.650802 4.962138 5.622488 22 H 4.980971 4.895410 5.621390 5.807660 6.625198 23 H 4.155204 4.081594 4.834036 5.350660 5.677065 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.111417 1.762899 0.000000 19 O 3.850714 3.996192 4.782606 0.000000 20 O 4.290892 4.621125 5.311840 2.328937 0.000000 21 C 4.629376 4.956199 5.583681 1.452168 1.454754 22 H 5.599992 5.801926 6.587356 2.074390 2.076451 23 H 4.814270 5.345806 5.634968 2.083825 2.082673 21 22 23 21 C 0.000000 22 H 1.097178 0.000000 23 H 1.097790 1.865050 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 -0.575056 0.659439 1.466192 2 6 0 -0.952176 1.350015 0.328882 3 6 0 -1.043118 -1.366963 0.269621 4 6 0 -0.615091 -0.755571 1.429313 5 1 0 -0.083205 1.163927 2.292122 6 1 0 -0.147687 -1.327150 2.226200 7 6 0 0.625387 0.721528 -0.933951 8 1 0 0.299986 1.466378 -1.636081 9 6 0 0.623593 -0.669302 -0.985506 10 1 0 0.252435 -1.376087 -1.699883 11 1 0 -0.908560 -2.437999 0.127420 12 1 0 -0.777338 2.423930 0.257700 13 6 0 -2.099047 -0.725053 -0.595773 14 1 0 -2.027609 -1.080508 -1.640555 15 1 0 -3.089058 -1.077381 -0.233284 16 6 0 -2.060965 0.816017 -0.548232 17 1 0 -1.996959 1.231805 -1.570655 18 1 0 -3.022352 1.192867 -0.137174 19 8 0 1.759577 1.157742 -0.209588 20 8 0 1.732925 -1.170069 -0.276915 21 6 0 2.406710 -0.028468 0.322311 22 1 0 3.449371 -0.030305 -0.019235 23 1 0 2.249540 -0.060724 1.408313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538810 1.0819681 0.9936940 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2050179378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000710 -0.000160 0.000256 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.633259462165E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 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 0.000031987 -0.000091468 0.000121166 2 6 -0.005999291 0.002250393 0.004829434 3 6 -0.004660994 -0.002133383 0.003763701 4 6 -0.000008644 0.000045966 0.000025282 5 1 0.000016872 0.000038628 0.000028953 6 1 0.000024665 -0.000044741 0.000019274 7 6 0.005945240 -0.002201082 -0.004961653 8 1 -0.000015505 -0.000013249 0.000001752 9 6 0.004646621 0.002133546 -0.003763218 10 1 -0.000029193 -0.000002683 -0.000003566 11 1 0.000011119 -0.000009281 -0.000013645 12 1 0.000010112 0.000021740 -0.000020877 13 6 0.000022237 0.000013790 -0.000006373 14 1 -0.000004220 0.000002865 0.000012569 15 1 0.000007295 0.000004327 -0.000011491 16 6 0.000019113 -0.000011069 -0.000029287 17 1 -0.000010922 -0.000006593 0.000013232 18 1 0.000011666 -0.000001119 -0.000002575 19 8 -0.000002453 -0.000003136 0.000011274 20 8 -0.000001775 0.000006638 -0.000005670 21 6 -0.000004207 -0.000002322 -0.000019063 22 1 -0.000007254 0.000001146 0.000001275 23 1 -0.000002467 0.000001086 0.000009507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999291 RMS 0.001744446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007636761 RMS 0.000805496 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -8.60D-07 DEPred=-7.88D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.94D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.00524 0.01024 0.01244 0.01578 Eigenvalues --- 0.01666 0.01789 0.02165 0.02321 0.02707 Eigenvalues --- 0.02770 0.02967 0.03412 0.03863 0.04511 Eigenvalues --- 0.04821 0.05208 0.05829 0.06791 0.07109 Eigenvalues --- 0.07448 0.07526 0.07774 0.08315 0.08438 Eigenvalues --- 0.08686 0.10184 0.10539 0.11051 0.11397 Eigenvalues --- 0.11422 0.12126 0.12719 0.14258 0.14698 Eigenvalues --- 0.15599 0.19758 0.20643 0.25664 0.26588 Eigenvalues --- 0.28555 0.29779 0.30984 0.32445 0.32920 Eigenvalues --- 0.33020 0.33084 0.33190 0.33298 0.33383 Eigenvalues --- 0.33821 0.33843 0.34656 0.35471 0.36068 Eigenvalues --- 0.36291 0.36383 0.38928 0.39572 0.46336 Eigenvalues --- 0.557071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.30896687D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90828 0.20119 -0.16037 0.04369 0.00722 Iteration 1 RMS(Cart)= 0.00025014 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 0.00025 0.00011 0.00031 0.00042 2.61385 R2 2.67596 0.00028 0.00001 -0.00007 -0.00006 2.67590 R3 2.05154 0.00005 0.00005 0.00008 0.00014 2.05168 R4 3.99910 0.00764 0.00000 0.00000 0.00000 3.99910 R5 2.06052 0.00002 -0.00005 0.00007 0.00003 2.06055 R6 2.85586 0.00007 -0.00012 0.00009 -0.00003 2.85583 R7 2.60610 0.00021 0.00004 0.00010 0.00014 2.60625 R8 4.15740 0.00640 0.00000 0.00000 0.00000 4.15740 R9 2.05750 0.00001 -0.00003 0.00004 0.00000 2.05750 R10 2.85088 0.00011 -0.00011 0.00008 -0.00003 2.85085 R11 2.05294 0.00005 0.00005 0.00010 0.00015 2.05309 R12 2.02974 0.00000 -0.00001 -0.00001 -0.00002 2.02972 R13 2.63010 -0.00051 -0.00006 0.00009 0.00002 2.63012 R14 2.67339 0.00000 0.00003 -0.00004 -0.00001 2.67338 R15 2.02442 0.00001 -0.00003 0.00006 0.00003 2.02446 R16 2.66142 0.00000 0.00003 -0.00005 -0.00002 2.66140 R17 2.08985 -0.00001 -0.00001 0.00000 -0.00002 2.08984 R18 2.10062 -0.00001 -0.00003 0.00000 -0.00003 2.10059 R19 2.91448 0.00024 -0.00013 0.00009 -0.00004 2.91444 R20 2.08926 -0.00001 0.00000 -0.00002 -0.00002 2.08924 R21 2.10027 -0.00001 -0.00004 0.00001 -0.00002 2.10025 R22 2.74420 -0.00003 0.00001 -0.00002 0.00000 2.74420 R23 2.74909 -0.00003 0.00001 -0.00003 -0.00002 2.74907 R24 2.07337 -0.00001 -0.00003 -0.00001 -0.00005 2.07332 R25 2.07452 0.00001 -0.00002 0.00004 0.00002 2.07454 A1 2.05992 0.00007 0.00001 -0.00010 -0.00009 2.05983 A2 2.11431 -0.00005 -0.00002 -0.00010 -0.00012 2.11419 A3 2.09091 0.00000 0.00000 0.00022 0.00022 2.09113 A4 1.71041 0.00007 -0.00010 0.00026 0.00016 1.71057 A5 2.09644 0.00009 0.00009 -0.00004 0.00005 2.09649 A6 2.09546 -0.00017 0.00002 0.00002 0.00005 2.09550 A7 1.70521 -0.00013 -0.00006 -0.00019 -0.00025 1.70496 A8 1.66660 0.00005 -0.00014 -0.00001 -0.00015 1.66645 A9 2.01282 0.00009 0.00001 -0.00001 0.00000 2.01282 A10 1.67501 0.00024 -0.00009 0.00004 -0.00005 1.67497 A11 2.10316 0.00010 0.00007 -0.00009 -0.00002 2.10314 A12 2.10712 -0.00024 0.00003 0.00010 0.00013 2.10725 A13 1.71511 -0.00034 -0.00009 0.00001 -0.00008 1.71503 A14 1.63892 0.00018 -0.00010 -0.00007 -0.00017 1.63874 A15 2.01544 0.00011 0.00000 -0.00001 0.00000 2.01544 A16 2.06426 0.00015 0.00001 0.00000 0.00001 2.06426 A17 2.08803 -0.00001 0.00001 0.00018 0.00019 2.08822 A18 2.11428 -0.00011 -0.00002 -0.00020 -0.00022 2.11406 A19 1.52908 0.00026 -0.00007 0.00020 0.00013 1.52921 A20 1.89433 -0.00051 0.00005 -0.00019 -0.00013 1.89420 A21 1.77269 0.00018 -0.00008 -0.00004 -0.00011 1.77258 A22 2.30284 0.00001 0.00003 -0.00011 -0.00008 2.30276 A23 1.94311 -0.00006 0.00000 0.00015 0.00015 1.94325 A24 1.90512 0.00010 0.00001 -0.00002 -0.00001 1.90512 A25 1.87208 -0.00021 0.00000 0.00012 0.00012 1.87220 A26 1.47941 0.00010 0.00003 -0.00021 -0.00018 1.47923 A27 1.76903 0.00011 -0.00004 0.00013 0.00009 1.76912 A28 2.32465 -0.00002 -0.00002 -0.00013 -0.00014 2.32451 A29 1.91311 0.00005 0.00001 0.00001 0.00002 1.91313 A30 1.95392 -0.00002 0.00001 0.00011 0.00012 1.95404 A31 1.93902 -0.00008 0.00002 -0.00003 0.00000 1.93901 A32 1.87701 -0.00001 0.00000 0.00005 0.00006 1.87706 A33 1.97164 0.00015 0.00007 -0.00004 0.00003 1.97167 A34 1.83769 0.00002 0.00002 -0.00009 -0.00007 1.83761 A35 1.92697 0.00009 -0.00005 0.00005 0.00000 1.92697 A36 1.90567 -0.00018 -0.00007 0.00005 -0.00002 1.90565 A37 1.97043 0.00011 0.00007 -0.00007 -0.00001 1.97042 A38 1.94053 -0.00001 0.00001 0.00008 0.00009 1.94062 A39 1.87568 -0.00006 0.00001 -0.00005 -0.00005 1.87563 A40 1.92699 0.00004 -0.00004 0.00005 0.00001 1.92700 A41 1.90588 -0.00011 -0.00008 0.00006 -0.00002 1.90586 A42 1.83857 0.00002 0.00003 -0.00007 -0.00004 1.83853 A43 1.86810 -0.00006 -0.00002 -0.00002 -0.00003 1.86807 A44 1.86820 -0.00004 -0.00001 -0.00003 -0.00004 1.86816 A45 1.85849 -0.00004 -0.00001 0.00004 0.00004 1.85853 A46 1.88687 0.00004 0.00001 -0.00003 -0.00003 1.88684 A47 1.89921 -0.00002 -0.00001 -0.00001 -0.00002 1.89920 A48 1.88663 0.00006 0.00001 -0.00001 0.00000 1.88663 A49 1.89454 -0.00004 -0.00001 0.00001 0.00000 1.89454 A50 2.03081 0.00000 0.00000 0.00000 0.00001 2.03081 D1 -1.15059 -0.00018 0.00000 0.00001 0.00001 -1.15058 D2 -2.96165 -0.00009 0.00010 0.00009 0.00019 -2.96147 D3 0.61437 -0.00012 -0.00022 0.00016 -0.00006 0.61431 D4 1.78757 -0.00006 -0.00001 0.00009 0.00008 1.78765 D5 -0.02350 0.00003 0.00009 0.00017 0.00026 -0.02324 D6 -2.73066 0.00000 -0.00023 0.00024 0.00001 -2.73065 D7 -0.01404 0.00002 -0.00001 0.00002 0.00002 -0.01403 D8 2.93496 0.00016 -0.00002 -0.00011 -0.00013 2.93483 D9 -2.95502 -0.00009 0.00000 -0.00002 -0.00002 -2.95504 D10 -0.00601 0.00005 -0.00001 -0.00016 -0.00017 -0.00618 D11 -2.95524 -0.00007 -0.00001 -0.00040 -0.00040 -2.95564 D12 0.99347 -0.00007 -0.00002 -0.00031 -0.00034 0.99314 D13 -1.01286 -0.00007 -0.00002 -0.00021 -0.00023 -1.01309 D14 -0.82548 0.00000 0.00005 -0.00043 -0.00037 -0.82585 D15 3.12324 0.00001 0.00003 -0.00034 -0.00031 3.12293 D16 1.11690 0.00000 0.00003 -0.00023 -0.00020 1.11670 D17 1.20833 0.00008 0.00002 -0.00047 -0.00045 1.20788 D18 -1.12614 0.00009 0.00000 -0.00039 -0.00038 -1.12652 D19 -3.13248 0.00008 0.00001 -0.00028 -0.00027 -3.13275 D20 -0.59166 0.00013 0.00022 -0.00033 -0.00011 -0.59176 D21 -2.76854 0.00000 0.00021 -0.00040 -0.00019 -2.76873 D22 1.51101 0.00002 0.00017 -0.00033 -0.00016 1.51085 D23 1.19803 0.00020 0.00002 -0.00002 0.00000 1.19803 D24 -0.97885 0.00007 0.00001 -0.00010 -0.00009 -0.97894 D25 -2.98249 0.00009 -0.00003 -0.00003 -0.00006 -2.98254 D26 2.96450 0.00010 -0.00011 -0.00025 -0.00036 2.96414 D27 0.78761 -0.00003 -0.00012 -0.00032 -0.00044 0.78717 D28 -1.21602 -0.00001 -0.00016 -0.00025 -0.00041 -1.21643 D29 1.13126 0.00040 0.00005 -0.00007 -0.00003 1.13123 D30 -1.81472 0.00025 0.00006 0.00002 0.00007 -1.81464 D31 2.93356 0.00017 -0.00010 -0.00005 -0.00015 2.93340 D32 -0.01243 0.00002 -0.00009 0.00004 -0.00005 -0.01248 D33 -0.58181 0.00009 0.00022 -0.00004 0.00018 -0.58163 D34 2.75540 -0.00006 0.00023 0.00006 0.00028 2.75568 D35 -1.00963 0.00006 -0.00006 -0.00032 -0.00038 -1.01001 D36 2.93952 0.00009 -0.00005 -0.00013 -0.00019 2.93933 D37 0.99565 0.00009 -0.00007 -0.00020 -0.00027 0.99538 D38 -3.14010 -0.00002 -0.00009 -0.00024 -0.00033 -3.14042 D39 0.80906 0.00000 -0.00008 -0.00005 -0.00014 0.80892 D40 -1.13481 0.00001 -0.00010 -0.00012 -0.00022 -1.13504 D41 1.11047 -0.00012 -0.00006 -0.00022 -0.00028 1.11019 D42 -1.22357 -0.00010 -0.00005 -0.00003 -0.00009 -1.22365 D43 3.11575 -0.00009 -0.00007 -0.00011 -0.00017 3.11558 D44 2.72366 0.00009 -0.00016 -0.00011 -0.00028 2.72338 D45 -1.55699 0.00007 -0.00013 -0.00021 -0.00033 -1.55732 D46 0.54706 -0.00008 -0.00016 -0.00013 -0.00030 0.54676 D47 0.99029 -0.00025 0.00000 -0.00014 -0.00014 0.99015 D48 2.99283 -0.00028 0.00004 -0.00023 -0.00019 2.99263 D49 -1.18631 -0.00042 0.00000 -0.00015 -0.00016 -1.18647 D50 -0.77388 0.00002 0.00015 -0.00011 0.00003 -0.77385 D51 1.22865 0.00000 0.00019 -0.00021 -0.00002 1.22863 D52 -2.95048 -0.00015 0.00015 -0.00013 0.00001 -2.95047 D53 0.01018 -0.00001 0.00003 0.00036 0.00039 0.01057 D54 1.74233 -0.00008 0.00006 0.00012 0.00018 1.74252 D55 -1.89656 -0.00006 0.00007 0.00015 0.00022 -1.89634 D56 -1.80523 0.00011 0.00006 0.00031 0.00038 -1.80485 D57 -0.07307 0.00004 0.00009 0.00008 0.00017 -0.07291 D58 2.57122 0.00007 0.00010 0.00010 0.00020 2.57142 D59 1.92830 0.00000 -0.00003 0.00022 0.00019 1.92849 D60 -2.62274 -0.00007 0.00000 -0.00002 -0.00002 -2.62275 D61 0.02156 -0.00005 0.00001 0.00001 0.00002 0.02157 D62 1.89397 -0.00036 -0.00002 -0.00029 -0.00031 1.89366 D63 -2.78418 -0.00001 -0.00013 -0.00005 -0.00018 -2.78435 D64 -0.10437 0.00009 -0.00005 -0.00005 -0.00010 -0.10447 D65 -1.90450 0.00016 0.00005 -0.00016 -0.00011 -1.90461 D66 0.07007 -0.00001 0.00003 0.00004 0.00008 0.07015 D67 2.82728 0.00000 0.00003 0.00000 0.00003 2.82731 D68 0.02449 -0.00004 -0.00003 0.00030 0.00027 0.02476 D69 2.20874 0.00006 0.00001 0.00039 0.00040 2.20913 D70 -2.06083 0.00004 -0.00002 0.00037 0.00034 -2.06049 D71 -2.15866 -0.00012 -0.00007 0.00032 0.00025 -2.15841 D72 0.02559 -0.00001 -0.00003 0.00041 0.00038 0.02597 D73 2.03921 -0.00004 -0.00007 0.00039 0.00032 2.03953 D74 2.11211 -0.00008 -0.00002 0.00037 0.00035 2.11246 D75 -1.98683 0.00002 0.00001 0.00047 0.00048 -1.98635 D76 0.02679 -0.00001 -0.00002 0.00044 0.00042 0.02722 D77 0.14415 -0.00011 0.00006 0.00009 0.00015 0.14430 D78 2.16785 -0.00004 0.00008 0.00008 0.00016 2.16801 D79 -1.89488 -0.00003 0.00008 0.00006 0.00014 -1.89474 D80 -0.13147 0.00007 -0.00006 -0.00008 -0.00014 -0.13161 D81 -2.15533 0.00002 -0.00007 -0.00006 -0.00013 -2.15546 D82 1.91068 0.00000 -0.00007 -0.00006 -0.00014 1.91054 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.047927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.4161 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1162 -DE/DX = 0.0076 ! ! R5 R(2,12) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5113 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3791 -DE/DX = 0.0002 ! ! R8 R(3,9) 2.2 -DE/DX = 0.0064 ! ! R9 R(3,11) 1.0888 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5086 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0864 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0741 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3918 -DE/DX = -0.0005 ! ! R14 R(7,19) 1.4147 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0713 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4084 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1059 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1116 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5423 -DE/DX = 0.0002 ! ! R20 R(16,17) 1.1056 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1114 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4522 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4548 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0245 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 121.1411 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8002 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9994 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 120.1169 -DE/DX = 0.0001 ! ! A6 A(1,2,16) 120.0609 -DE/DX = -0.0002 ! ! A7 A(7,2,12) 97.7015 -DE/DX = -0.0001 ! ! A8 A(7,2,16) 95.4891 -DE/DX = 0.0001 ! ! A9 A(12,2,16) 115.3259 -DE/DX = 0.0001 ! ! A10 A(4,3,9) 95.9711 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 120.5024 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 120.7288 -DE/DX = -0.0002 ! ! A13 A(9,3,11) 98.2683 -DE/DX = -0.0003 ! ! A14 A(9,3,13) 93.903 -DE/DX = 0.0002 ! ! A15 A(11,3,13) 115.4765 -DE/DX = 0.0001 ! ! A16 A(1,4,3) 118.2732 -DE/DX = 0.0001 ! ! A17 A(1,4,6) 119.6355 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1391 -DE/DX = -0.0001 ! ! A19 A(2,7,8) 87.6098 -DE/DX = 0.0003 ! ! A20 A(2,7,9) 108.5374 -DE/DX = -0.0005 ! ! A21 A(2,7,19) 101.5679 -DE/DX = 0.0002 ! ! A22 A(8,7,9) 131.9427 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.3317 -DE/DX = -0.0001 ! ! A24 A(9,7,19) 109.1555 -DE/DX = 0.0001 ! ! A25 A(3,9,7) 107.2622 -DE/DX = -0.0002 ! ! A26 A(3,9,10) 84.7641 -DE/DX = 0.0001 ! ! A27 A(3,9,20) 101.3581 -DE/DX = 0.0001 ! ! A28 A(7,9,10) 133.1926 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.6132 -DE/DX = 0.0001 ! ! A30 A(10,9,20) 111.9516 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0974 -DE/DX = -0.0001 ! ! A32 A(3,13,15) 107.5446 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.9667 -DE/DX = 0.0001 ! ! A34 A(14,13,15) 105.2916 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4073 -DE/DX = 0.0001 ! ! A36 A(15,13,16) 109.1867 -DE/DX = -0.0002 ! ! A37 A(2,16,13) 112.8972 -DE/DX = 0.0001 ! ! A38 A(2,16,17) 111.1842 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4684 -DE/DX = -0.0001 ! ! A40 A(13,16,17) 110.4083 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1989 -DE/DX = -0.0001 ! ! A42 A(17,16,18) 105.3426 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.0343 -DE/DX = -0.0001 ! ! A44 A(9,20,21) 107.0399 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4838 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.1097 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.817 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0959 -DE/DX = 0.0001 ! ! A49 A(20,21,23) 108.5491 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3567 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.9237 -DE/DX = -0.0002 ! ! D2 D(4,1,2,12) -169.6903 -DE/DX = -0.0001 ! ! D3 D(4,1,2,16) 35.2009 -DE/DX = -0.0001 ! ! D4 D(5,1,2,7) 102.4201 -DE/DX = -0.0001 ! ! D5 D(5,1,2,12) -1.3464 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.4553 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.8046 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 168.161 -DE/DX = 0.0002 ! ! D9 D(5,1,4,3) -169.3101 -DE/DX = -0.0001 ! ! D10 D(5,1,4,6) -0.3445 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.3228 -DE/DX = -0.0001 ! ! D12 D(1,2,7,9) 56.9218 -DE/DX = -0.0001 ! ! D13 D(1,2,7,19) -58.0328 -DE/DX = -0.0001 ! ! D14 D(12,2,7,8) -47.2962 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.9484 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.9938 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.2323 -DE/DX = 0.0001 ! ! D18 D(16,2,7,9) -64.523 -DE/DX = 0.0001 ! ! D19 D(16,2,7,19) -179.4777 -DE/DX = 0.0001 ! ! D20 D(1,2,16,13) -33.8995 -DE/DX = 0.0001 ! ! D21 D(1,2,16,17) -158.6257 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.5746 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.6421 -DE/DX = 0.0002 ! ! D24 D(7,2,16,17) -56.0842 -DE/DX = 0.0001 ! ! D25 D(7,2,16,18) -170.8838 -DE/DX = 0.0001 ! ! D26 D(12,2,16,13) 169.8531 -DE/DX = 0.0001 ! ! D27 D(12,2,16,17) 45.1268 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.6728 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8165 -DE/DX = 0.0004 ! ! D30 D(9,3,4,6) -103.9758 -DE/DX = 0.0003 ! ! D31 D(11,3,4,1) 168.0804 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) -0.7119 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.335 -DE/DX = 0.0001 ! ! D34 D(13,3,4,6) 157.8726 -DE/DX = -0.0001 ! ! D35 D(4,3,9,7) -57.8477 -DE/DX = 0.0001 ! ! D36 D(4,3,9,10) 168.422 -DE/DX = 0.0001 ! ! D37 D(4,3,9,20) 57.0464 -DE/DX = 0.0001 ! ! D38 D(11,3,9,7) -179.9142 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 46.3555 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -65.0201 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.6251 -DE/DX = -0.0001 ! ! D42 D(13,3,9,10) -70.1052 -DE/DX = -0.0001 ! ! D43 D(13,3,9,20) 178.5192 -DE/DX = -0.0001 ! ! D44 D(4,3,13,14) 156.0543 -DE/DX = 0.0001 ! ! D45 D(4,3,13,15) -89.209 -DE/DX = 0.0001 ! ! D46 D(4,3,13,16) 31.3442 -DE/DX = -0.0001 ! ! D47 D(9,3,13,14) 56.7397 -DE/DX = -0.0003 ! ! D48 D(9,3,13,15) 171.4763 -DE/DX = -0.0003 ! ! D49 D(9,3,13,16) -67.9705 -DE/DX = -0.0004 ! ! D50 D(11,3,13,14) -44.3402 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.3964 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.0503 -DE/DX = -0.0001 ! ! D53 D(2,7,9,3) 0.5834 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 99.8284 -DE/DX = -0.0001 ! ! D55 D(2,7,9,20) -108.6648 -DE/DX = -0.0001 ! ! D56 D(8,7,9,3) -103.4318 -DE/DX = 0.0001 ! ! D57 D(8,7,9,10) -4.1869 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 147.32 -DE/DX = 0.0001 ! ! D59 D(19,7,9,3) 110.4834 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -150.2717 -DE/DX = -0.0001 ! ! D61 D(19,7,9,20) 1.2351 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.5164 -DE/DX = -0.0004 ! ! D63 D(8,7,19,21) -159.5217 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.98 -DE/DX = 0.0001 ! ! D65 D(3,9,20,21) -109.1199 -DE/DX = 0.0002 ! ! D66 D(7,9,20,21) 4.0148 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 161.9914 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 1.4031 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 126.5512 -DE/DX = 0.0001 ! ! D70 D(3,13,16,18) -118.0768 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.6819 -DE/DX = -0.0001 ! ! D72 D(14,13,16,17) 1.4662 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.8382 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0151 -DE/DX = -0.0001 ! ! D75 D(15,13,16,17) -113.8367 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 1.5352 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.2595 -DE/DX = -0.0001 ! ! D78 D(7,19,21,22) 124.2088 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -108.5687 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -7.5327 -DE/DX = 0.0001 ! ! D81 D(9,20,21,22) -123.4912 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 109.474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382152 0.736810 1.328356 2 6 0 -0.820261 1.391032 0.191411 3 6 0 -0.801383 -1.328026 0.180373 4 6 0 -0.365177 -0.679094 1.316376 5 1 0 0.112454 1.275541 2.130677 6 1 0 0.148300 -1.216885 2.108411 7 6 0 0.744279 0.804400 -1.107252 8 1 0 0.368279 1.522744 -1.811725 9 6 0 0.798027 -0.586062 -1.135446 10 1 0 0.435509 -1.320001 -1.826496 11 1 0 -0.627212 -2.395112 0.052164 12 1 0 -0.691764 2.469697 0.097078 13 6 0 -1.907521 -0.745039 -0.663740 14 1 0 -1.852041 -1.115994 -1.704093 15 1 0 -2.871264 -1.130615 -0.266015 16 6 0 -1.931306 0.796915 -0.643155 17 1 0 -1.914229 1.196544 -1.673849 18 1 0 -2.894952 1.141831 -0.209949 19 8 0 1.880251 1.299118 -0.424469 20 8 0 1.947142 -1.028695 -0.452001 21 6 0 2.590716 0.149824 0.107655 22 1 0 3.622179 0.184092 -0.264782 23 1 0 2.466716 0.130717 1.198252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382964 0.000000 3 C 2.399410 2.719146 0.000000 4 C 1.416057 2.399598 1.379091 0.000000 5 H 1.085627 2.155006 3.378957 2.170672 0.000000 6 H 2.169514 3.378495 2.152111 1.086369 2.492783 7 C 2.684326 2.116235 2.931602 3.050512 3.332471 8 H 3.322792 2.332923 3.669258 3.895005 3.958420 9 C 3.035314 2.878942 2.200000 2.715350 3.821405 10 H 3.853847 3.605358 2.357432 3.305980 4.743462 11 H 3.390819 3.793619 1.088782 2.147467 4.282642 12 H 2.148209 1.090380 3.800217 3.392378 2.491646 13 C 2.913944 2.544840 1.508622 2.510783 3.996474 14 H 3.845673 3.307972 2.167960 3.394831 4.927894 15 H 3.496422 3.282461 2.126650 2.998050 4.520652 16 C 2.508056 1.511256 2.543678 2.910520 3.478532 17 H 3.401743 2.171126 3.324157 3.854741 4.311393 18 H 2.973985 2.127800 3.261223 3.470619 3.813253 19 O 2.916686 2.771376 3.802483 3.462053 3.107159 20 O 3.422322 3.731967 2.836174 2.931927 3.917373 21 C 3.266895 3.630754 3.700765 3.299305 3.391406 22 H 4.344911 4.626023 4.696015 4.375403 4.387215 23 H 2.915532 3.661467 3.720817 2.947773 2.778954 6 7 8 9 10 6 H 0.000000 7 C 3.844643 0.000000 8 H 4.787632 1.074093 0.000000 9 C 3.367891 1.391787 2.255903 0.000000 10 H 3.946722 2.264008 2.843579 1.071278 0.000000 11 H 2.493550 3.669076 4.451369 2.591213 2.411349 12 H 4.282762 2.507159 2.379903 3.616111 4.396896 13 C 3.483369 3.103145 3.411741 2.750958 2.678129 14 H 4.306592 3.284054 3.450267 2.761711 2.299888 15 H 3.842279 4.186182 4.463650 3.810006 3.661382 16 C 3.993904 2.715547 2.679641 3.099070 3.388723 17 H 4.938033 2.746357 2.309819 3.289970 3.446385 18 H 4.494410 3.763378 3.655059 4.180939 4.445875 19 O 3.968048 1.414698 2.064109 2.287051 3.303445 20 O 3.134797 2.288334 3.294162 1.408363 2.063767 21 C 3.440394 2.305167 3.241628 2.302295 3.247499 22 H 4.434254 3.062163 3.843551 3.054018 3.854363 23 H 2.831867 2.955671 3.924428 2.957100 3.921669 11 12 13 14 15 11 H 0.000000 12 H 4.865444 0.000000 13 C 2.207816 3.520146 0.000000 14 H 2.494151 4.177037 1.105903 0.000000 15 H 2.595373 4.224251 1.111600 1.762696 0.000000 16 C 3.517551 2.209662 1.542274 2.188856 2.177413 17 H 4.187545 2.500304 2.188632 2.313572 2.883328 18 H 4.209669 2.590662 2.177434 2.901361 2.273260 19 O 4.490199 2.873592 4.310805 4.626036 5.339064 20 O 2.957799 4.416340 3.870881 4.001143 4.823071 21 C 4.103028 4.019526 4.650802 4.962138 5.622488 22 H 4.980971 4.895410 5.621390 5.807660 6.625198 23 H 4.155204 4.081594 4.834036 5.350660 5.677065 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.111417 1.762899 0.000000 19 O 3.850714 3.996192 4.782606 0.000000 20 O 4.290892 4.621125 5.311840 2.328937 0.000000 21 C 4.629376 4.956199 5.583681 1.452168 1.454754 22 H 5.599992 5.801926 6.587356 2.074390 2.076451 23 H 4.814270 5.345806 5.634968 2.083825 2.082673 21 22 23 21 C 0.000000 22 H 1.097178 0.000000 23 H 1.097790 1.865050 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 -0.575056 0.659439 1.466192 2 6 0 -0.952176 1.350015 0.328882 3 6 0 -1.043118 -1.366963 0.269621 4 6 0 -0.615091 -0.755571 1.429313 5 1 0 -0.083205 1.163927 2.292122 6 1 0 -0.147687 -1.327150 2.226200 7 6 0 0.625387 0.721528 -0.933951 8 1 0 0.299986 1.466378 -1.636081 9 6 0 0.623593 -0.669302 -0.985506 10 1 0 0.252435 -1.376087 -1.699883 11 1 0 -0.908560 -2.437999 0.127420 12 1 0 -0.777338 2.423930 0.257700 13 6 0 -2.099047 -0.725053 -0.595773 14 1 0 -2.027609 -1.080508 -1.640555 15 1 0 -3.089058 -1.077381 -0.233284 16 6 0 -2.060965 0.816017 -0.548232 17 1 0 -1.996959 1.231805 -1.570655 18 1 0 -3.022352 1.192867 -0.137174 19 8 0 1.759577 1.157742 -0.209588 20 8 0 1.732925 -1.170069 -0.276915 21 6 0 2.406710 -0.028468 0.322311 22 1 0 3.449371 -0.030305 -0.019235 23 1 0 2.249540 -0.060724 1.408313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538810 1.0819681 0.9936940 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16641 -1.08717 -1.05767 -0.96472 -0.95390 Alpha occ. eigenvalues -- -0.94641 -0.86879 -0.80173 -0.78897 -0.76487 Alpha occ. eigenvalues -- -0.65869 -0.63411 -0.62207 -0.60174 -0.58347 Alpha occ. eigenvalues -- -0.56797 -0.55353 -0.52935 -0.50423 -0.49896 Alpha occ. eigenvalues -- -0.49337 -0.48566 -0.46407 -0.46199 -0.44402 Alpha occ. eigenvalues -- -0.42985 -0.42358 -0.38905 -0.31065 -0.29784 Alpha virt. eigenvalues -- 0.01380 0.02249 0.06105 0.08323 0.08900 Alpha virt. eigenvalues -- 0.11288 0.14387 0.14867 0.16274 0.16909 Alpha virt. eigenvalues -- 0.17333 0.18468 0.18489 0.18884 0.19208 Alpha virt. eigenvalues -- 0.20154 0.20764 0.20850 0.21223 0.21780 Alpha virt. eigenvalues -- 0.21971 0.22692 0.23019 0.23574 0.24004 Alpha virt. eigenvalues -- 0.24145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.090318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856157 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.994870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823638 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.998479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822112 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867798 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871053 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266269 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857393 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.428329 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420271 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786753 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872204 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873623 Mulliken charges: 1 1 C -0.182447 2 C -0.090318 3 C -0.107602 4 C -0.165834 5 H 0.143843 6 H 0.142675 7 C 0.005130 8 H 0.176362 9 C 0.001521 10 H 0.177888 11 H 0.132717 12 H 0.132202 13 C -0.261646 14 H 0.128947 15 H 0.142149 16 C -0.266269 17 H 0.129255 18 H 0.142607 19 O -0.428329 20 O -0.420271 21 C 0.213247 22 H 0.127796 23 H 0.126377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038604 2 C 0.041884 3 C 0.025115 4 C -0.023159 7 C 0.181492 9 C 0.179410 13 C 0.009450 16 C 0.005592 19 O -0.428329 20 O -0.420271 21 C 0.467420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1382 Y= 0.0250 Z= -0.8353 Tot= 1.4120 N-N= 3.822050179378D+02 E-N=-6.881780712119D+02 KE=-3.753490965555D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C9H12O2|ZH3615|16-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-0.3821522614,0.7368098003,1.32835595 14|C,-0.8202612982,1.3910316462,0.191411053|C,-0.8013826186,-1.3280260 377,0.1803726004|C,-0.3651767976,-0.6790942782,1.3163758894|H,0.112453 9895,1.2755409323,2.130677417|H,0.1483004848,-1.2168852816,2.108411033 2|C,0.744279238,0.8044004793,-1.1072522386|H,0.3682792794,1.5227442206 ,-1.8117247158|C,0.7980271006,-0.5860621384,-1.1354458866|H,0.43550866 6,-1.3200012298,-1.8264964493|H,-0.6272122754,-2.395112182,0.052163517 1|H,-0.6917641995,2.4696965919,0.0970782184|C,-1.9075207406,-0.7450385 003,-0.6637395695|H,-1.8520411104,-1.1159936191,-1.7040930251|H,-2.871 2639666,-1.1306145705,-0.2660148262|C,-1.931305828,0.7969148586,-0.643 1554209|H,-1.9142294845,1.1965444635,-1.6738491532|H,-2.8949515485,1.1 418307181,-0.2099494796|O,1.8802510013,1.2991179131,-0.4244690297|O,1. 9471420509,-1.028695377,-0.4520005527|C,2.5907156248,0.1498244406,0.10 76551278|H,3.6221786218,0.1840915837,-0.2647816929|H,2.466715782,0.130 7170266,1.1982523824||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0063326 |RMSD=9.360e-009|RMSF=1.744e-003|Dipole=-0.457209,-0.0142074,-0.315232 6|PG=C01 [X(C9H12O2)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:47:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3821522614,0.7368098003,1.3283559514 C,0,-0.8202612982,1.3910316462,0.191411053 C,0,-0.8013826186,-1.3280260377,0.1803726004 C,0,-0.3651767976,-0.6790942782,1.3163758894 H,0,0.1124539895,1.2755409323,2.130677417 H,0,0.1483004848,-1.2168852816,2.1084110332 C,0,0.744279238,0.8044004793,-1.1072522386 H,0,0.3682792794,1.5227442206,-1.8117247158 C,0,0.7980271006,-0.5860621384,-1.1354458866 H,0,0.435508666,-1.3200012298,-1.8264964493 H,0,-0.6272122754,-2.395112182,0.0521635171 H,0,-0.6917641995,2.4696965919,0.0970782184 C,0,-1.9075207406,-0.7450385003,-0.6637395695 H,0,-1.8520411104,-1.1159936191,-1.7040930251 H,0,-2.8712639666,-1.1306145705,-0.2660148262 C,0,-1.931305828,0.7969148586,-0.6431554209 H,0,-1.9142294845,1.1965444635,-1.6738491532 H,0,-2.8949515485,1.1418307181,-0.2099494796 O,0,1.8802510013,1.2991179131,-0.4244690297 O,0,1.9471420509,-1.028695377,-0.4520005527 C,0,2.5907156248,0.1498244406,0.1076551278 H,0,3.6221786218,0.1840915837,-0.2647816929 H,0,2.466715782,0.1307170266,1.1982523824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4161 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1162 frozen, calculate D2E/DX2 analyt! ! R5 R(2,12) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5113 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3791 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(3,11) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5086 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3918 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4147 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0713 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4084 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1116 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5423 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1056 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1114 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4522 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4548 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0245 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1411 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8002 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9994 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1169 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0609 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.7015 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.4891 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.3259 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.9711 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.5024 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.7288 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.2683 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.903 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.4765 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2732 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6355 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1391 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.6098 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.5374 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.5679 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.9427 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.3317 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.1555 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.2622 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 84.7641 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.3581 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 133.1926 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.6132 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.9516 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0974 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.5446 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.9667 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.2916 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4073 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1867 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8972 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.1842 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4684 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4083 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1989 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3426 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.0343 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.0399 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4838 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.1097 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.817 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0959 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.5491 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3567 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.9237 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.6903 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2009 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 102.4201 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.3464 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.4553 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.8046 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 168.161 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.3101 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.3445 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.3228 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.9218 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -58.0328 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2962 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.9484 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.9938 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.2323 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.523 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.4777 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.8995 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.6257 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.5746 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.6421 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.0842 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8838 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8531 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1268 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.6728 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8165 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9758 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.0804 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7119 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.335 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 157.8726 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.8477 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 168.422 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.0464 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.9142 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 46.3555 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -65.0201 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.6251 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -70.1052 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.5192 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.0543 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.209 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.3442 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.7397 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.4763 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.9705 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.3402 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.3964 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.0503 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.5834 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 99.8284 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -108.6648 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.4318 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -4.1869 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 147.32 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.4834 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -150.2717 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 1.2351 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.5164 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.5217 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.98 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -109.1199 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 4.0148 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 161.9914 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 1.4031 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 126.5512 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -118.0768 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -123.6819 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.4662 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 116.8382 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0151 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -113.8367 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 1.5352 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.2595 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.2088 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.5687 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -7.5327 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -123.4912 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 109.474 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 -0.382152 0.736810 1.328356 2 6 0 -0.820261 1.391032 0.191411 3 6 0 -0.801383 -1.328026 0.180373 4 6 0 -0.365177 -0.679094 1.316376 5 1 0 0.112454 1.275541 2.130677 6 1 0 0.148300 -1.216885 2.108411 7 6 0 0.744279 0.804400 -1.107252 8 1 0 0.368279 1.522744 -1.811725 9 6 0 0.798027 -0.586062 -1.135446 10 1 0 0.435509 -1.320001 -1.826496 11 1 0 -0.627212 -2.395112 0.052164 12 1 0 -0.691764 2.469697 0.097078 13 6 0 -1.907521 -0.745039 -0.663740 14 1 0 -1.852041 -1.115994 -1.704093 15 1 0 -2.871264 -1.130615 -0.266015 16 6 0 -1.931306 0.796915 -0.643155 17 1 0 -1.914229 1.196544 -1.673849 18 1 0 -2.894952 1.141831 -0.209949 19 8 0 1.880251 1.299118 -0.424469 20 8 0 1.947142 -1.028695 -0.452001 21 6 0 2.590716 0.149824 0.107655 22 1 0 3.622179 0.184092 -0.264782 23 1 0 2.466716 0.130717 1.198252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382964 0.000000 3 C 2.399410 2.719146 0.000000 4 C 1.416057 2.399598 1.379091 0.000000 5 H 1.085627 2.155006 3.378957 2.170672 0.000000 6 H 2.169514 3.378495 2.152111 1.086369 2.492783 7 C 2.684326 2.116235 2.931602 3.050512 3.332471 8 H 3.322792 2.332923 3.669258 3.895005 3.958420 9 C 3.035314 2.878942 2.200000 2.715350 3.821405 10 H 3.853847 3.605358 2.357432 3.305980 4.743462 11 H 3.390819 3.793619 1.088782 2.147467 4.282642 12 H 2.148209 1.090380 3.800217 3.392378 2.491646 13 C 2.913944 2.544840 1.508622 2.510783 3.996474 14 H 3.845673 3.307972 2.167960 3.394831 4.927894 15 H 3.496422 3.282461 2.126650 2.998050 4.520652 16 C 2.508056 1.511256 2.543678 2.910520 3.478532 17 H 3.401743 2.171126 3.324157 3.854741 4.311393 18 H 2.973985 2.127800 3.261223 3.470619 3.813253 19 O 2.916686 2.771376 3.802483 3.462053 3.107159 20 O 3.422322 3.731967 2.836174 2.931927 3.917373 21 C 3.266895 3.630754 3.700765 3.299305 3.391406 22 H 4.344911 4.626023 4.696015 4.375403 4.387215 23 H 2.915532 3.661467 3.720817 2.947773 2.778954 6 7 8 9 10 6 H 0.000000 7 C 3.844643 0.000000 8 H 4.787632 1.074093 0.000000 9 C 3.367891 1.391787 2.255903 0.000000 10 H 3.946722 2.264008 2.843579 1.071278 0.000000 11 H 2.493550 3.669076 4.451369 2.591213 2.411349 12 H 4.282762 2.507159 2.379903 3.616111 4.396896 13 C 3.483369 3.103145 3.411741 2.750958 2.678129 14 H 4.306592 3.284054 3.450267 2.761711 2.299888 15 H 3.842279 4.186182 4.463650 3.810006 3.661382 16 C 3.993904 2.715547 2.679641 3.099070 3.388723 17 H 4.938033 2.746357 2.309819 3.289970 3.446385 18 H 4.494410 3.763378 3.655059 4.180939 4.445875 19 O 3.968048 1.414698 2.064109 2.287051 3.303445 20 O 3.134797 2.288334 3.294162 1.408363 2.063767 21 C 3.440394 2.305167 3.241628 2.302295 3.247499 22 H 4.434254 3.062163 3.843551 3.054018 3.854363 23 H 2.831867 2.955671 3.924428 2.957100 3.921669 11 12 13 14 15 11 H 0.000000 12 H 4.865444 0.000000 13 C 2.207816 3.520146 0.000000 14 H 2.494151 4.177037 1.105903 0.000000 15 H 2.595373 4.224251 1.111600 1.762696 0.000000 16 C 3.517551 2.209662 1.542274 2.188856 2.177413 17 H 4.187545 2.500304 2.188632 2.313572 2.883328 18 H 4.209669 2.590662 2.177434 2.901361 2.273260 19 O 4.490199 2.873592 4.310805 4.626036 5.339064 20 O 2.957799 4.416340 3.870881 4.001143 4.823071 21 C 4.103028 4.019526 4.650802 4.962138 5.622488 22 H 4.980971 4.895410 5.621390 5.807660 6.625198 23 H 4.155204 4.081594 4.834036 5.350660 5.677065 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.111417 1.762899 0.000000 19 O 3.850714 3.996192 4.782606 0.000000 20 O 4.290892 4.621125 5.311840 2.328937 0.000000 21 C 4.629376 4.956199 5.583681 1.452168 1.454754 22 H 5.599992 5.801926 6.587356 2.074390 2.076451 23 H 4.814270 5.345806 5.634968 2.083825 2.082673 21 22 23 21 C 0.000000 22 H 1.097178 0.000000 23 H 1.097790 1.865050 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 -0.575056 0.659439 1.466192 2 6 0 -0.952176 1.350015 0.328882 3 6 0 -1.043118 -1.366963 0.269621 4 6 0 -0.615091 -0.755571 1.429313 5 1 0 -0.083205 1.163927 2.292122 6 1 0 -0.147687 -1.327150 2.226200 7 6 0 0.625387 0.721528 -0.933951 8 1 0 0.299986 1.466378 -1.636081 9 6 0 0.623593 -0.669302 -0.985506 10 1 0 0.252435 -1.376087 -1.699883 11 1 0 -0.908560 -2.437999 0.127420 12 1 0 -0.777338 2.423930 0.257700 13 6 0 -2.099047 -0.725053 -0.595773 14 1 0 -2.027609 -1.080508 -1.640555 15 1 0 -3.089058 -1.077381 -0.233284 16 6 0 -2.060965 0.816017 -0.548232 17 1 0 -1.996959 1.231805 -1.570655 18 1 0 -3.022352 1.192867 -0.137174 19 8 0 1.759577 1.157742 -0.209588 20 8 0 1.732925 -1.170069 -0.276915 21 6 0 2.406710 -0.028468 0.322311 22 1 0 3.449371 -0.030305 -0.019235 23 1 0 2.249540 -0.060724 1.408313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538810 1.0819681 0.9936940 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2050179378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.633259462694E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.47D-01 Max=3.83D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.28D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.33D-03 Max=5.74D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.52D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.29D-05 Max=7.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.58D-05 Max=1.36D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.51D-06 Max=3.05D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=5.12D-07 Max=6.66D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.03D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.69D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=1.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.18 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16641 -1.08717 -1.05767 -0.96472 -0.95390 Alpha occ. eigenvalues -- -0.94641 -0.86879 -0.80173 -0.78897 -0.76487 Alpha occ. eigenvalues -- -0.65869 -0.63411 -0.62207 -0.60174 -0.58347 Alpha occ. eigenvalues -- -0.56797 -0.55353 -0.52935 -0.50423 -0.49896 Alpha occ. eigenvalues -- -0.49337 -0.48566 -0.46407 -0.46199 -0.44402 Alpha occ. eigenvalues -- -0.42985 -0.42358 -0.38905 -0.31065 -0.29784 Alpha virt. eigenvalues -- 0.01380 0.02249 0.06105 0.08323 0.08900 Alpha virt. eigenvalues -- 0.11288 0.14387 0.14867 0.16274 0.16909 Alpha virt. eigenvalues -- 0.17333 0.18468 0.18489 0.18884 0.19208 Alpha virt. eigenvalues -- 0.20154 0.20764 0.20850 0.21223 0.21780 Alpha virt. eigenvalues -- 0.21971 0.22692 0.23019 0.23574 0.24004 Alpha virt. eigenvalues -- 0.24145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.090318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856157 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.994870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823638 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.998479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822112 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867798 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871053 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266269 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857393 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.428329 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420271 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786753 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872204 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873623 Mulliken charges: 1 1 C -0.182447 2 C -0.090318 3 C -0.107602 4 C -0.165834 5 H 0.143843 6 H 0.142675 7 C 0.005130 8 H 0.176362 9 C 0.001521 10 H 0.177888 11 H 0.132717 12 H 0.132202 13 C -0.261646 14 H 0.128947 15 H 0.142149 16 C -0.266269 17 H 0.129255 18 H 0.142607 19 O -0.428329 20 O -0.420271 21 C 0.213247 22 H 0.127796 23 H 0.126377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038604 2 C 0.041884 3 C 0.025115 4 C -0.023159 7 C 0.181492 9 C 0.179410 13 C 0.009450 16 C 0.005592 19 O -0.428329 20 O -0.420271 21 C 0.467420 APT charges: 1 1 C -0.246327 2 C -0.021343 3 C -0.047316 4 C -0.204726 5 H 0.158088 6 H 0.154251 7 C 0.115763 8 H 0.173492 9 C 0.154726 10 H 0.164211 11 H 0.125530 12 H 0.130564 13 C -0.274195 14 H 0.120937 15 H 0.138151 16 C -0.276216 17 H 0.120833 18 H 0.137532 19 O -0.578000 20 O -0.594128 21 C 0.383036 22 H 0.103179 23 H 0.061956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088239 2 C 0.109222 3 C 0.078214 4 C -0.050475 7 C 0.289256 9 C 0.318937 13 C -0.015107 16 C -0.017851 19 O -0.578000 20 O -0.594128 21 C 0.548171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1382 Y= 0.0250 Z= -0.8353 Tot= 1.4120 N-N= 3.822050179378D+02 E-N=-6.881780712173D+02 KE=-3.753490965559D+01 Exact polarizability: 80.336 0.300 86.581 -0.689 0.864 76.611 Approx polarizability: 54.576 0.352 82.879 1.946 1.217 67.895 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 --- -826.4338 -34.8672 -29.6671 -11.8460 -0.0230 0.0129 Low frequencies --- 0.1639 72.1323 147.1666 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.9009151 6.2070641 10.0410034 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 -- -826.4337 71.9195 147.1017 Red. masses -- 6.8155 3.8354 3.4260 Frc consts -- 2.7426 0.0117 0.0437 IR Inten -- 0.4305 0.0510 0.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.05 -0.07 0.12 -0.01 -0.02 0.07 0.02 2 6 0.26 -0.08 -0.25 -0.13 0.05 -0.03 -0.14 0.09 0.09 3 6 0.23 0.08 -0.22 0.13 0.04 0.04 0.18 0.09 -0.10 4 6 0.03 0.10 0.05 0.08 0.11 0.02 0.06 0.07 -0.03 5 1 -0.20 0.05 0.08 -0.14 0.19 -0.02 0.00 0.07 0.02 6 1 -0.19 -0.04 0.08 0.15 0.18 0.03 0.05 0.06 -0.03 7 6 -0.26 0.12 0.24 0.05 0.09 0.06 0.00 -0.10 -0.06 8 1 0.27 -0.13 -0.30 0.11 0.19 0.15 -0.12 -0.10 0.02 9 6 -0.23 -0.12 0.21 -0.05 0.09 -0.06 -0.02 -0.10 0.03 10 1 0.25 0.12 -0.29 -0.10 0.20 -0.15 0.12 -0.10 -0.06 11 1 0.07 0.04 -0.03 0.24 0.05 0.06 0.19 0.09 -0.08 12 1 0.05 -0.03 -0.01 -0.22 0.06 -0.06 -0.13 0.08 0.05 13 6 -0.01 0.00 0.00 0.02 -0.09 0.09 0.14 0.04 -0.11 14 1 -0.08 0.01 -0.02 -0.10 -0.20 0.12 0.31 0.21 -0.16 15 1 0.04 -0.02 0.07 0.07 -0.07 0.25 0.17 -0.19 -0.27 16 6 -0.01 0.00 0.00 -0.02 -0.08 -0.09 -0.13 0.04 0.13 17 1 -0.09 0.00 -0.01 0.09 -0.20 -0.13 -0.31 0.22 0.19 18 1 0.05 0.02 0.08 -0.07 -0.05 -0.25 -0.16 -0.20 0.29 19 8 0.00 -0.01 -0.01 0.03 -0.06 0.17 -0.05 -0.07 -0.03 20 8 -0.01 0.01 -0.01 -0.04 -0.05 -0.17 0.02 -0.07 0.03 21 6 -0.02 0.00 -0.01 -0.01 -0.16 0.00 -0.03 -0.04 0.02 22 1 -0.02 0.00 -0.01 -0.01 -0.15 0.01 -0.02 -0.02 0.06 23 1 0.00 0.00 -0.01 -0.02 -0.31 -0.01 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 156.5146 188.4878 203.9494 Red. masses -- 3.0160 2.8794 3.5251 Frc consts -- 0.0435 0.0603 0.0864 IR Inten -- 2.7873 0.3021 7.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.06 0.07 0.05 -0.04 -0.14 -0.01 0.14 2 6 0.07 -0.01 -0.03 0.11 -0.02 -0.11 0.00 0.00 0.10 3 6 0.04 -0.01 -0.03 -0.11 -0.02 0.13 0.04 0.00 0.05 4 6 0.14 -0.02 -0.06 -0.08 0.05 0.07 -0.11 -0.01 0.11 5 1 0.19 -0.02 -0.09 0.13 0.08 -0.10 -0.28 -0.01 0.22 6 1 0.21 -0.02 -0.10 -0.17 0.08 0.15 -0.22 -0.02 0.17 7 6 0.01 0.02 -0.09 -0.05 0.00 0.04 -0.01 0.01 -0.01 8 1 0.04 0.02 -0.11 0.04 -0.02 -0.03 -0.09 0.01 0.03 9 6 0.00 0.02 -0.09 0.05 0.00 -0.06 -0.04 0.00 0.01 10 1 0.02 0.01 -0.10 -0.05 -0.02 0.02 -0.07 0.01 0.01 11 1 0.04 -0.01 -0.05 -0.15 -0.03 0.21 0.07 0.01 0.05 12 1 0.06 -0.01 -0.04 0.13 -0.02 -0.17 0.02 -0.01 0.12 13 6 -0.03 0.00 0.07 0.07 -0.02 -0.08 0.08 0.00 -0.01 14 1 -0.14 -0.03 0.07 0.37 0.08 -0.09 0.12 -0.02 0.00 15 1 0.00 0.03 0.18 -0.01 -0.12 -0.39 0.06 0.02 -0.05 16 6 0.01 0.00 0.03 -0.04 -0.02 0.07 0.10 0.00 -0.04 17 1 -0.02 -0.03 0.02 -0.31 0.09 0.11 0.23 -0.02 -0.04 18 1 0.04 0.03 0.07 0.03 -0.14 0.35 0.05 0.02 -0.17 19 8 -0.04 0.01 -0.01 -0.07 -0.01 0.10 0.11 -0.01 -0.21 20 8 -0.07 0.01 0.01 0.09 0.00 -0.16 0.07 0.02 -0.15 21 6 -0.22 0.01 0.21 -0.03 -0.01 0.03 -0.11 0.00 0.07 22 1 -0.12 -0.02 0.53 -0.01 0.08 0.12 0.01 -0.04 0.44 23 1 -0.55 0.02 0.17 -0.13 -0.15 0.01 -0.50 0.03 0.02 7 8 9 A A A Frequencies -- 217.4429 249.7008 356.9377 Red. masses -- 4.1275 4.3955 2.8812 Frc consts -- 0.1150 0.1615 0.2163 IR Inten -- 0.3432 7.5867 3.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.03 0.00 0.09 0.14 0.00 -0.04 2 6 -0.02 0.04 0.04 0.09 0.01 0.08 -0.11 0.02 0.06 3 6 0.01 0.05 -0.05 0.07 -0.01 0.07 -0.11 -0.02 0.06 4 6 0.02 0.01 -0.03 0.03 -0.01 0.08 0.16 0.00 -0.06 5 1 -0.06 -0.01 0.04 -0.02 -0.01 0.12 0.28 0.00 -0.13 6 1 0.06 -0.01 -0.07 -0.02 -0.01 0.12 0.32 -0.01 -0.16 7 6 -0.06 -0.16 -0.01 -0.08 -0.02 -0.09 -0.10 0.00 0.14 8 1 -0.12 -0.21 -0.04 -0.07 -0.02 -0.10 -0.12 -0.01 0.14 9 6 0.07 -0.16 0.01 -0.06 -0.01 -0.09 -0.10 -0.01 0.15 10 1 0.13 -0.22 0.04 -0.03 -0.03 -0.09 -0.13 0.00 0.15 11 1 -0.03 0.05 -0.09 0.06 -0.02 0.10 -0.28 -0.06 0.15 12 1 0.04 0.03 0.05 0.10 0.01 0.12 -0.26 0.06 0.15 13 6 -0.09 0.10 0.09 0.20 0.01 -0.06 0.02 0.01 -0.09 14 1 -0.35 -0.01 0.12 0.32 -0.01 -0.05 0.23 0.01 -0.09 15 1 -0.05 0.23 0.35 0.14 0.05 -0.19 -0.05 0.00 -0.31 16 6 0.04 0.10 -0.07 0.23 0.01 -0.10 0.02 0.00 -0.10 17 1 0.25 -0.02 -0.10 0.42 -0.01 -0.10 0.22 -0.02 -0.10 18 1 0.02 0.25 -0.27 0.16 0.05 -0.30 -0.06 0.02 -0.31 19 8 -0.19 -0.02 0.09 -0.22 0.01 0.08 0.03 -0.01 -0.04 20 8 0.25 -0.02 -0.13 -0.16 -0.01 0.05 0.03 0.01 -0.04 21 6 0.00 0.05 0.02 -0.08 0.01 -0.10 -0.01 0.00 0.02 22 1 0.02 0.27 0.08 -0.15 0.05 -0.33 0.01 0.00 0.09 23 1 -0.05 -0.06 0.01 0.16 -0.01 -0.06 -0.09 0.00 0.01 10 11 12 A A A Frequencies -- 458.5808 524.4011 535.0988 Red. masses -- 2.3528 5.3651 4.6641 Frc consts -- 0.2915 0.8693 0.7868 IR Inten -- 0.7656 0.9198 1.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.03 -0.09 0.05 0.15 0.17 0.13 0.09 0.08 2 6 -0.08 0.02 0.05 0.11 0.05 0.12 0.00 0.02 0.08 3 6 0.08 0.02 -0.05 -0.09 0.04 -0.12 -0.02 0.08 -0.06 4 6 -0.18 -0.02 0.08 -0.05 0.16 -0.17 -0.10 0.11 -0.03 5 1 0.56 -0.09 -0.27 -0.06 0.02 0.29 0.28 0.03 0.02 6 1 -0.54 -0.07 0.25 0.05 0.05 -0.28 -0.24 0.02 -0.01 7 6 0.07 0.01 -0.06 0.12 -0.01 -0.13 -0.21 -0.02 0.23 8 1 -0.01 0.03 0.01 0.11 -0.04 -0.14 -0.26 0.04 0.28 9 6 -0.08 0.01 0.07 -0.13 -0.02 0.14 0.22 0.00 -0.25 10 1 -0.01 0.03 0.00 -0.15 -0.05 0.17 0.30 0.05 -0.32 11 1 0.09 0.02 -0.04 -0.01 0.01 0.07 0.14 0.09 -0.03 12 1 -0.08 0.01 0.03 0.05 0.03 -0.08 -0.18 0.05 0.05 13 6 0.01 -0.02 0.01 -0.16 -0.19 -0.13 -0.08 -0.08 -0.05 14 1 -0.13 -0.04 0.01 -0.23 -0.14 -0.14 -0.18 -0.11 -0.04 15 1 0.06 -0.02 0.16 -0.18 -0.13 -0.14 -0.05 -0.06 0.05 16 6 -0.01 -0.02 -0.01 0.17 -0.20 0.12 0.04 -0.09 0.02 17 1 0.12 -0.05 -0.02 0.19 -0.15 0.14 0.20 -0.11 0.01 18 1 -0.07 -0.01 -0.16 0.19 -0.17 0.17 0.01 -0.04 -0.12 19 8 -0.01 0.02 0.02 -0.03 0.02 0.05 0.02 -0.04 -0.08 20 8 0.02 0.02 -0.03 0.02 0.02 -0.05 -0.02 -0.04 0.08 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 568.0529 695.0196 771.2213 Red. masses -- 5.8414 6.7747 1.2358 Frc consts -- 1.1106 1.9281 0.4331 IR Inten -- 4.1354 0.5145 40.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.04 0.35 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 3 6 0.03 -0.34 -0.03 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 -0.11 -0.01 -0.20 0.00 0.00 0.00 -0.02 0.00 -0.01 5 1 -0.06 -0.18 -0.06 0.03 0.01 -0.02 0.05 -0.04 -0.03 6 1 -0.15 0.19 -0.02 0.03 -0.01 -0.02 0.07 0.03 -0.04 7 6 -0.09 -0.01 0.12 0.15 0.02 0.13 0.00 0.02 -0.02 8 1 -0.14 -0.02 0.13 -0.17 -0.31 -0.09 0.12 -0.04 -0.13 9 6 -0.03 0.00 0.05 0.15 -0.03 0.12 0.00 0.00 0.00 10 1 -0.08 0.02 0.06 -0.14 0.34 -0.10 0.17 0.07 -0.17 11 1 0.03 -0.33 0.02 0.05 0.03 -0.05 0.12 0.01 -0.09 12 1 0.02 0.34 0.04 0.04 -0.02 -0.05 0.07 0.01 -0.05 13 6 0.15 -0.04 0.12 -0.01 0.00 0.00 -0.05 -0.01 0.08 14 1 -0.08 0.03 0.08 -0.01 0.00 0.00 0.39 0.25 -0.01 15 1 0.13 0.11 0.26 0.00 0.00 0.01 -0.10 -0.25 -0.38 16 6 0.15 0.03 0.11 -0.01 0.00 0.00 -0.04 0.00 0.08 17 1 -0.05 -0.05 0.07 -0.02 0.01 0.00 0.36 -0.28 -0.04 18 1 0.12 -0.12 0.20 0.00 0.00 0.02 -0.08 0.27 -0.34 19 8 -0.01 0.00 -0.02 0.01 0.37 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 -0.37 -0.01 0.01 -0.01 0.00 21 6 -0.01 0.00 -0.01 -0.22 0.01 -0.18 0.00 -0.01 0.00 22 1 -0.01 0.01 0.00 -0.22 0.00 -0.13 0.00 0.01 0.00 23 1 -0.02 0.00 -0.01 -0.42 0.02 -0.21 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 780.6737 786.1538 822.6979 Red. masses -- 5.3914 1.1585 2.2029 Frc consts -- 1.9359 0.4219 0.8785 IR Inten -- 1.8419 31.1933 15.1558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 -0.06 0.01 0.01 -0.01 -0.06 -0.12 2 6 0.04 0.05 -0.02 0.02 -0.02 -0.01 0.02 0.12 -0.02 3 6 -0.04 0.07 0.02 0.01 0.02 0.00 -0.04 0.10 0.04 4 6 -0.01 -0.05 0.06 -0.05 -0.02 0.02 0.02 -0.07 0.11 5 1 -0.04 -0.04 -0.02 0.41 -0.06 -0.22 -0.22 -0.02 0.00 6 1 0.15 -0.04 -0.04 0.43 0.05 -0.21 0.16 -0.04 0.03 7 6 -0.12 0.24 -0.15 -0.01 -0.03 0.04 0.07 -0.07 0.03 8 1 -0.20 0.27 -0.09 -0.14 0.01 0.15 -0.17 0.05 0.27 9 6 0.12 0.24 0.17 -0.02 0.01 0.02 -0.08 -0.07 -0.03 10 1 0.11 0.24 0.18 -0.17 -0.04 0.14 0.31 0.12 -0.42 11 1 0.32 0.14 -0.25 0.43 0.11 -0.26 0.19 0.15 -0.17 12 1 -0.21 0.11 0.20 0.35 -0.09 -0.22 -0.26 0.17 0.23 13 6 -0.04 -0.02 -0.02 0.01 -0.01 -0.01 -0.08 -0.04 -0.01 14 1 -0.01 -0.09 0.01 0.01 -0.02 0.00 0.07 -0.09 0.01 15 1 -0.07 0.03 -0.04 0.00 0.02 -0.01 -0.15 0.00 -0.19 16 6 0.06 -0.02 -0.01 0.02 0.01 -0.01 0.09 -0.04 0.00 17 1 -0.12 0.02 0.00 -0.02 0.02 0.00 -0.14 -0.01 0.01 18 1 0.10 -0.09 0.17 0.03 -0.02 0.03 0.15 -0.10 0.24 19 8 -0.16 -0.14 -0.10 0.00 0.00 0.00 0.01 0.02 0.01 20 8 0.16 -0.14 0.09 -0.01 0.02 -0.01 -0.01 0.02 -0.01 21 6 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 1 0.00 0.16 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 23 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 855.7350 872.0537 927.0795 Red. masses -- 1.2862 1.1980 1.6850 Frc consts -- 0.5549 0.5368 0.8533 IR Inten -- 13.7762 25.8207 1.5244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.04 0.03 -0.01 0.13 0.04 0.04 2 6 0.01 0.05 -0.01 0.03 -0.06 -0.02 -0.01 -0.07 0.00 3 6 0.03 0.07 -0.01 0.02 -0.02 -0.01 -0.03 -0.10 0.02 4 6 0.03 -0.04 0.02 0.03 0.01 -0.04 -0.09 0.04 -0.03 5 1 -0.24 0.00 0.08 -0.27 0.08 0.13 -0.30 0.08 0.25 6 1 -0.19 -0.07 0.11 -0.25 0.00 0.11 0.17 0.06 -0.16 7 6 -0.04 -0.02 0.03 0.04 -0.02 0.01 0.01 -0.01 -0.01 8 1 0.10 -0.09 -0.11 -0.53 0.26 0.58 0.11 -0.06 -0.10 9 6 0.05 0.00 -0.02 -0.04 0.02 0.02 -0.01 -0.02 0.01 10 1 -0.52 -0.29 0.57 -0.07 0.01 0.05 0.00 0.02 -0.03 11 1 0.20 0.11 -0.17 0.04 -0.01 -0.05 0.55 0.03 -0.30 12 1 -0.11 0.07 0.07 0.18 -0.08 -0.16 -0.40 0.02 0.22 13 6 -0.04 -0.01 0.00 -0.01 0.02 0.02 0.01 0.02 0.05 14 1 0.05 0.06 -0.03 0.08 0.09 -0.01 0.14 0.02 0.05 15 1 -0.02 -0.13 -0.10 0.00 -0.07 -0.06 -0.05 0.10 -0.06 16 6 0.01 -0.02 0.02 -0.02 0.00 0.00 -0.02 0.05 -0.07 17 1 0.05 -0.09 -0.01 0.03 -0.08 -0.04 -0.18 0.12 -0.04 18 1 0.02 0.04 -0.02 0.02 0.14 -0.04 0.02 0.02 0.08 19 8 0.02 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 20 8 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 22 1 -0.01 -0.04 -0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 947.7729 958.3352 970.7888 Red. masses -- 1.4620 1.4899 2.0608 Frc consts -- 0.7738 0.8062 1.1443 IR Inten -- 1.1699 0.1319 55.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.10 0.02 0.06 0.00 0.00 0.01 2 6 -0.03 0.06 0.05 0.00 -0.05 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.05 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 4 6 0.10 -0.02 0.00 0.09 0.03 -0.06 0.00 0.00 -0.01 5 1 -0.12 0.00 0.11 0.50 -0.01 -0.27 0.03 0.00 0.00 6 1 -0.36 -0.02 0.26 -0.47 0.00 0.24 -0.02 0.00 0.00 7 6 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.00 -0.02 8 1 0.11 -0.17 -0.21 0.02 0.04 0.04 -0.40 -0.28 -0.13 9 6 0.00 0.01 0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 10 1 0.11 0.15 -0.18 -0.03 0.00 0.01 0.39 -0.32 0.14 11 1 0.38 0.04 -0.18 0.15 0.01 -0.13 0.02 0.01 -0.03 12 1 0.51 -0.05 -0.24 -0.28 0.02 0.18 -0.04 0.01 0.04 13 6 -0.04 -0.06 -0.06 -0.05 0.02 0.06 0.00 0.00 0.02 14 1 -0.08 -0.16 -0.01 0.18 0.07 0.04 0.05 -0.01 0.02 15 1 -0.07 0.07 -0.02 -0.12 0.05 -0.19 -0.02 0.01 -0.02 16 6 -0.03 0.06 -0.04 0.06 0.00 -0.04 0.01 0.00 -0.02 17 1 -0.02 0.15 0.02 -0.17 0.04 -0.03 -0.05 -0.01 -0.02 18 1 -0.08 -0.08 -0.04 0.15 0.03 0.21 0.02 0.01 0.03 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.12 0.01 20 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 0.01 0.00 0.02 0.00 -0.01 -0.22 -0.01 22 1 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.61 -0.02 23 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 992.1605 996.6506 1008.2827 Red. masses -- 1.4876 2.4150 1.6932 Frc consts -- 0.8628 1.4134 1.0142 IR Inten -- 0.7850 4.2118 1.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.05 -0.01 0.03 2 6 0.01 0.01 0.00 -0.09 -0.08 -0.03 -0.04 0.05 0.05 3 6 0.01 -0.01 0.00 -0.11 0.07 0.00 0.02 0.07 -0.05 4 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.04 -0.02 -0.04 5 1 0.01 -0.01 0.00 -0.16 0.17 -0.05 -0.04 -0.16 0.16 6 1 0.01 0.01 0.00 -0.18 -0.10 0.00 -0.03 -0.20 -0.17 7 6 -0.02 0.00 -0.01 -0.01 -0.02 0.03 -0.02 0.00 0.01 8 1 0.02 0.06 0.03 0.07 -0.18 -0.18 0.02 -0.06 -0.08 9 6 -0.01 0.00 -0.01 0.00 0.01 0.04 0.02 0.01 0.01 10 1 0.02 -0.06 0.03 0.07 0.16 -0.15 -0.02 0.04 -0.01 11 1 0.01 -0.01 0.04 0.03 0.15 -0.45 -0.31 0.00 0.05 12 1 0.01 0.01 0.04 -0.07 -0.11 -0.43 0.34 -0.04 -0.20 13 6 -0.01 -0.01 -0.01 0.12 0.15 0.05 0.00 0.00 0.14 14 1 0.00 -0.01 0.00 -0.02 0.13 0.03 0.42 -0.12 0.17 15 1 -0.01 -0.02 -0.01 0.07 0.25 0.12 -0.07 -0.08 -0.19 16 6 -0.01 0.02 -0.01 0.10 -0.16 0.11 0.02 -0.03 -0.13 17 1 -0.01 0.01 -0.01 0.17 -0.12 0.09 -0.41 -0.12 -0.16 18 1 0.00 0.02 0.00 0.00 -0.20 -0.01 0.08 -0.16 0.20 19 8 -0.02 0.00 0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.00 20 8 -0.03 0.00 0.05 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 21 6 0.12 0.00 -0.14 0.04 0.00 -0.01 0.01 0.01 0.00 22 1 0.31 -0.01 0.64 0.06 -0.01 0.10 0.01 0.05 0.02 23 1 -0.64 0.00 -0.19 -0.09 0.00 -0.02 -0.01 -0.06 0.00 28 29 30 A A A Frequencies -- 1035.0881 1043.7269 1048.5756 Red. masses -- 1.1291 1.8022 2.1546 Frc consts -- 0.7127 1.1567 1.3958 IR Inten -- 5.5683 32.5883 13.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.05 2 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.13 0.07 -0.02 3 6 0.01 0.00 0.00 -0.04 0.01 0.00 -0.12 0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.01 0.01 0.00 -0.02 -0.03 0.03 0.18 -0.29 0.11 6 1 0.01 0.00 0.00 -0.06 -0.05 -0.01 -0.18 -0.27 -0.13 7 6 0.02 0.00 0.04 0.01 0.03 0.02 -0.03 -0.02 -0.07 8 1 0.18 0.08 0.03 0.44 0.41 0.23 -0.19 0.05 0.10 9 6 -0.02 0.01 -0.04 -0.01 -0.03 0.00 0.01 -0.02 0.05 10 1 -0.16 0.10 -0.04 0.39 -0.42 0.19 0.08 0.05 -0.07 11 1 -0.03 -0.01 0.02 0.08 0.03 -0.09 0.13 0.12 -0.17 12 1 0.03 -0.01 -0.03 0.10 -0.01 -0.09 -0.15 0.12 0.21 13 6 -0.01 0.00 0.01 0.02 0.00 0.01 0.13 -0.02 0.01 14 1 0.02 0.01 0.00 0.03 -0.07 0.04 -0.01 -0.25 0.08 15 1 -0.01 0.00 -0.03 -0.01 0.08 0.01 0.21 -0.13 0.25 16 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.13 -0.01 -0.01 17 1 -0.01 0.02 0.00 0.01 0.00 0.01 -0.03 -0.27 -0.11 18 1 0.01 -0.01 0.02 -0.06 -0.12 -0.03 -0.20 -0.08 -0.24 19 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 0.03 -0.01 0.04 20 8 0.04 -0.02 -0.01 0.06 0.04 0.04 -0.03 -0.03 -0.04 21 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.02 0.07 0.02 22 1 0.00 -0.56 0.00 -0.15 0.04 -0.15 0.01 -0.21 0.01 23 1 -0.01 0.77 0.02 -0.13 0.00 -0.11 0.02 0.13 0.02 31 32 33 A A A Frequencies -- 1061.6764 1093.3395 1110.5374 Red. masses -- 3.7545 2.6398 1.9036 Frc consts -- 2.4934 1.8592 1.3833 IR Inten -- 0.8880 19.0698 15.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.01 -0.04 -0.03 0.02 0.07 0.08 2 6 0.07 0.03 -0.01 -0.04 -0.02 -0.01 0.02 0.08 0.02 3 6 -0.06 0.03 0.01 -0.03 0.02 -0.01 0.01 -0.09 0.01 4 6 0.01 0.00 -0.04 -0.01 0.04 -0.03 0.02 -0.08 0.08 5 1 0.11 -0.19 0.09 -0.05 0.00 -0.03 0.08 0.03 0.07 6 1 -0.10 -0.17 -0.09 -0.05 0.00 -0.03 0.08 -0.03 0.07 7 6 0.19 0.00 0.17 -0.12 0.03 -0.09 -0.06 0.01 -0.04 8 1 0.28 -0.17 -0.13 0.10 0.33 0.11 0.12 0.15 0.02 9 6 -0.16 0.02 -0.16 -0.14 -0.02 -0.11 -0.07 0.00 -0.05 10 1 -0.37 0.03 0.02 0.03 -0.32 0.10 0.10 -0.15 0.01 11 1 0.06 0.04 -0.04 0.12 0.03 0.09 -0.17 -0.05 -0.37 12 1 -0.11 0.06 0.08 0.16 -0.05 0.06 -0.16 0.07 -0.39 13 6 0.07 -0.01 0.02 0.02 -0.01 0.04 -0.02 0.07 -0.05 14 1 0.02 -0.11 0.05 0.16 -0.24 0.12 -0.24 0.33 -0.16 15 1 0.12 -0.11 0.11 -0.16 0.34 -0.13 0.10 -0.18 0.05 16 6 -0.07 0.00 -0.02 0.02 0.01 0.04 -0.02 -0.06 -0.06 17 1 -0.05 -0.12 -0.07 0.16 0.22 0.13 -0.25 -0.29 -0.17 18 1 -0.10 -0.05 -0.09 -0.18 -0.32 -0.13 0.11 0.17 0.07 19 8 -0.13 0.05 -0.11 0.05 0.14 0.02 0.03 0.06 0.01 20 8 0.10 0.05 0.10 0.06 -0.13 0.03 0.03 -0.06 0.01 21 6 0.02 -0.19 0.01 0.10 -0.02 0.10 0.03 -0.01 0.03 22 1 0.02 0.53 0.04 0.08 0.04 0.10 0.03 0.01 0.04 23 1 0.00 -0.05 0.01 0.20 0.00 0.09 0.08 0.00 0.03 34 35 36 A A A Frequencies -- 1140.1965 1142.2563 1166.9601 Red. masses -- 1.3352 1.1137 2.5776 Frc consts -- 1.0227 0.8561 2.0681 IR Inten -- 2.4621 1.7419 177.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.07 0.04 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 3 6 0.06 -0.05 -0.02 0.03 0.00 -0.01 -0.01 0.01 0.01 4 6 0.00 -0.04 0.04 0.00 -0.01 0.00 0.00 0.02 -0.01 5 1 0.07 -0.10 0.08 0.00 -0.01 0.01 -0.01 -0.07 0.03 6 1 0.07 0.08 0.08 0.00 -0.02 0.00 0.00 0.08 0.04 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 -0.07 8 1 -0.15 -0.05 0.03 0.00 -0.02 -0.02 -0.44 -0.34 -0.23 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 10 1 -0.13 0.06 0.02 -0.02 -0.01 0.02 -0.49 0.41 -0.22 11 1 -0.24 -0.05 -0.24 0.03 -0.01 0.06 0.06 0.01 0.06 12 1 -0.24 0.07 -0.23 -0.06 0.00 -0.08 0.07 -0.02 0.07 13 6 -0.05 0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 14 1 0.13 -0.26 0.11 0.08 -0.43 0.10 -0.06 0.07 -0.02 15 1 -0.21 0.32 -0.19 -0.18 0.53 -0.11 0.00 -0.01 -0.03 16 6 -0.05 -0.04 0.00 -0.04 0.00 0.06 0.01 -0.02 0.00 17 1 0.16 0.29 0.13 -0.10 -0.40 -0.12 -0.06 -0.07 -0.03 18 1 -0.25 -0.35 -0.22 0.18 0.47 0.11 0.01 0.01 -0.02 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.10 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.03 0.11 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.01 0.07 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.4862 1191.5067 1192.4455 Red. masses -- 1.2184 1.3149 1.0421 Frc consts -- 0.9885 1.0999 0.8730 IR Inten -- 5.1837 3.4396 0.4339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 -0.06 0.63 -0.28 -0.01 0.06 -0.02 -0.04 0.33 -0.16 6 1 -0.10 -0.61 -0.31 0.02 0.06 0.03 0.07 0.30 0.17 7 6 0.00 0.00 -0.01 -0.05 -0.05 -0.04 0.02 0.01 0.01 8 1 -0.06 -0.03 0.00 0.38 0.37 0.21 -0.05 -0.08 -0.05 9 6 0.00 0.00 -0.01 0.05 -0.06 0.04 -0.01 0.01 -0.01 10 1 -0.06 0.04 -0.01 -0.36 0.39 -0.18 0.05 -0.08 0.05 11 1 -0.04 -0.04 -0.01 -0.08 0.01 -0.13 -0.29 0.02 -0.46 12 1 -0.04 0.04 -0.01 0.08 0.00 0.13 0.31 -0.02 0.49 13 6 0.01 -0.06 0.02 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.02 -0.03 0.01 0.00 -0.06 0.02 0.01 -0.14 0.04 15 1 -0.03 0.03 -0.03 0.00 -0.01 -0.01 0.02 -0.04 -0.01 16 6 0.01 0.06 0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 17 1 0.02 0.04 0.01 -0.01 -0.07 -0.02 -0.05 -0.18 -0.07 18 1 -0.04 -0.04 -0.04 -0.01 -0.02 0.01 -0.04 -0.08 -0.01 19 8 0.01 -0.01 0.01 -0.03 0.05 -0.03 0.00 -0.01 0.00 20 8 0.01 0.01 0.01 0.02 0.05 0.03 -0.01 -0.01 -0.01 21 6 -0.01 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.33 -0.01 0.00 0.08 0.00 23 1 -0.01 0.00 0.00 -0.01 -0.40 -0.01 0.00 0.09 0.00 40 41 42 A A A Frequencies -- 1203.4571 1269.4413 1277.7684 Red. masses -- 1.0971 1.1119 1.3890 Frc consts -- 0.9361 1.0557 1.3361 IR Inten -- 1.3972 16.0346 8.5009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.02 3 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 0.01 4 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 5 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 -0.08 6 1 0.01 -0.05 -0.02 0.00 0.00 0.00 -0.02 -0.12 -0.09 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.01 0.03 0.01 0.01 0.00 0.03 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.00 0.02 -0.02 0.01 0.00 0.03 -0.01 0.00 11 1 0.19 -0.03 0.27 -0.04 0.01 -0.06 0.15 -0.02 0.16 12 1 0.16 0.00 0.20 0.04 0.00 0.06 0.15 0.00 0.16 13 6 0.00 0.03 0.00 -0.05 -0.04 -0.04 0.00 0.12 0.01 14 1 -0.23 0.40 -0.14 0.48 0.18 -0.06 -0.28 -0.32 0.11 15 1 -0.18 0.36 -0.18 0.07 0.21 0.47 0.01 -0.28 -0.30 16 6 0.00 -0.03 0.00 0.04 -0.04 0.03 0.00 -0.13 0.00 17 1 -0.24 -0.34 -0.14 -0.43 0.17 0.07 -0.30 0.35 0.15 18 1 -0.20 -0.34 -0.19 -0.07 0.20 -0.42 0.02 0.33 -0.32 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 -0.01 43 44 45 A A A Frequencies -- 1285.9184 1287.4331 1302.1384 Red. masses -- 1.5705 1.1413 1.5501 Frc consts -- 1.5301 1.1145 1.5486 IR Inten -- 33.3339 5.5963 11.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.03 0.04 0.02 -0.01 -0.01 0.00 0.02 0.00 0.02 3 6 0.03 -0.04 0.02 -0.01 0.01 0.00 -0.02 0.01 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 5 1 -0.01 0.16 -0.09 0.01 -0.04 0.02 -0.02 0.15 -0.08 6 1 -0.02 -0.14 -0.09 0.01 0.04 0.02 0.03 0.14 0.08 7 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.06 0.05 0.04 8 1 0.00 0.00 -0.01 -0.04 -0.02 -0.02 -0.12 -0.14 -0.09 9 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.06 0.05 -0.04 10 1 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.11 -0.15 0.08 11 1 0.18 -0.03 0.21 -0.04 0.01 -0.05 0.06 -0.01 0.10 12 1 0.17 0.01 0.19 -0.04 0.00 -0.05 -0.06 0.00 -0.11 13 6 -0.07 0.12 -0.05 0.01 -0.03 0.01 0.00 0.01 0.00 14 1 0.42 0.03 0.01 -0.02 0.03 -0.01 0.04 -0.04 0.02 15 1 0.09 0.09 0.37 -0.01 0.01 -0.01 0.03 -0.05 0.03 16 6 -0.09 -0.11 -0.06 0.01 0.03 0.01 0.00 0.01 0.00 17 1 0.45 -0.06 0.00 -0.03 -0.03 -0.01 -0.05 -0.04 -0.02 18 1 0.11 -0.12 0.39 -0.01 -0.01 -0.02 -0.03 -0.04 -0.03 19 8 0.01 0.00 0.00 0.02 -0.01 0.01 -0.05 -0.03 -0.03 20 8 0.01 0.00 0.00 0.02 0.00 0.02 0.05 -0.04 0.03 21 6 0.01 0.00 0.01 0.07 0.00 0.05 0.00 0.13 0.00 22 1 -0.03 0.00 -0.13 -0.17 0.02 -0.66 -0.01 -0.63 -0.02 23 1 -0.13 0.00 -0.01 -0.70 0.01 -0.06 0.00 -0.61 -0.02 46 47 48 A A A Frequencies -- 1305.8602 1345.9300 1413.2142 Red. masses -- 1.3426 1.8428 4.3773 Frc consts -- 1.3490 1.9669 5.1508 IR Inten -- 1.3570 17.4315 21.9167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 0.00 0.03 -0.01 0.00 0.29 -0.02 2 6 -0.05 -0.02 -0.07 -0.05 -0.05 -0.05 0.03 -0.07 -0.06 3 6 0.05 -0.02 0.06 0.05 -0.05 0.04 0.02 0.07 -0.07 4 6 0.01 0.06 0.03 0.00 0.02 0.01 -0.01 -0.28 -0.03 5 1 0.06 -0.42 0.22 0.02 -0.19 0.11 0.01 -0.12 0.18 6 1 -0.08 -0.41 -0.24 -0.03 -0.19 -0.11 0.02 0.11 0.19 7 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.07 -0.23 0.02 8 1 -0.05 -0.05 -0.03 -0.01 -0.01 -0.01 0.31 -0.10 -0.02 9 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.06 0.24 0.03 10 1 0.04 -0.05 0.02 0.01 -0.01 0.01 0.29 0.08 0.00 11 1 -0.21 0.00 -0.32 0.03 -0.03 0.00 0.11 -0.03 0.41 12 1 0.21 -0.02 0.32 -0.02 -0.03 0.01 0.08 0.00 0.42 13 6 0.00 -0.03 -0.01 -0.10 0.12 -0.08 0.00 -0.01 0.02 14 1 -0.11 0.14 -0.07 0.14 -0.43 0.14 0.02 0.00 0.02 15 1 -0.08 0.14 -0.07 0.16 -0.39 0.10 -0.06 0.08 -0.06 16 6 -0.01 -0.03 0.00 0.11 0.10 0.09 0.00 0.01 0.02 17 1 0.14 0.14 0.07 -0.16 -0.41 -0.16 0.01 0.00 0.01 18 1 0.09 0.13 0.09 -0.18 -0.37 -0.11 -0.07 -0.07 -0.07 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 1 0.00 -0.18 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 23 1 0.00 -0.17 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1443.0276 1574.8746 1631.9357 Red. masses -- 3.7763 8.6304 8.2221 Frc consts -- 4.6331 12.6116 12.9015 IR Inten -- 8.3876 16.7248 5.2868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.12 -0.07 0.31 -0.22 0.11 -0.18 0.30 2 6 0.15 -0.06 0.19 0.13 -0.16 0.24 -0.15 0.15 -0.31 3 6 0.15 0.03 0.18 0.12 0.12 0.20 0.19 0.15 0.36 4 6 -0.04 0.13 -0.10 -0.07 -0.27 -0.18 -0.14 -0.20 -0.35 5 1 -0.11 0.18 -0.23 -0.08 0.03 -0.06 0.03 0.31 -0.04 6 1 -0.13 -0.19 -0.25 -0.09 -0.08 -0.07 -0.04 0.30 0.04 7 6 -0.04 -0.18 0.01 -0.01 0.36 0.03 0.01 0.01 0.00 8 1 0.23 -0.07 0.00 -0.11 0.10 -0.21 -0.04 0.01 0.02 9 6 -0.04 0.18 0.02 -0.01 -0.36 0.00 -0.02 -0.02 0.00 10 1 0.21 0.05 0.01 -0.13 -0.09 -0.22 0.04 0.00 -0.04 11 1 -0.23 0.07 -0.26 0.03 0.09 0.05 -0.08 0.17 -0.05 12 1 -0.25 -0.04 -0.25 0.01 -0.12 0.03 0.08 0.13 0.06 13 6 -0.04 -0.01 -0.03 -0.02 -0.02 -0.02 -0.04 -0.01 -0.04 14 1 -0.14 0.14 -0.06 -0.12 0.11 -0.03 -0.16 0.11 -0.04 15 1 -0.09 0.14 -0.09 -0.06 0.10 -0.07 -0.03 0.07 -0.07 16 6 -0.04 0.02 -0.03 -0.02 0.02 -0.02 0.03 -0.01 0.04 17 1 -0.16 -0.15 -0.07 -0.15 -0.12 -0.05 0.14 0.08 0.03 18 1 -0.10 -0.14 -0.11 -0.07 -0.10 -0.08 0.03 0.04 0.05 19 8 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2652.7678 2661.0494 2675.1230 Red. masses -- 1.0784 1.0953 1.0893 Frc consts -- 4.4712 4.5698 4.5929 IR Inten -- 1.6263 25.3927 70.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.01 -0.16 -0.44 0.00 0.00 0.00 0.00 -0.15 -0.42 15 1 0.49 0.18 -0.15 0.00 0.00 0.00 0.48 0.17 -0.15 16 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 0.00 -0.18 0.41 0.00 0.00 0.00 0.00 0.18 -0.42 18 1 -0.46 0.18 0.17 0.00 0.00 0.00 0.48 -0.20 -0.18 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 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.62 0.00 -0.16 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.07 0.02 -0.76 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.2232 2736.6520 2737.9204 Red. masses -- 1.0402 1.0582 1.0575 Frc consts -- 4.4653 4.6695 4.6708 IR Inten -- 27.7613 0.7725 34.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 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 -0.01 0.04 0.04 0.07 -0.05 -0.06 -0.09 6 1 0.00 0.00 -0.01 -0.03 0.03 -0.04 0.03 -0.04 0.06 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 8 1 0.01 -0.02 0.02 -0.04 0.09 -0.08 0.06 -0.13 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.01 0.01 0.01 0.03 0.05 0.05 -0.04 -0.07 -0.08 11 1 0.00 0.00 0.00 0.03 -0.23 -0.03 -0.02 0.13 0.02 12 1 0.00 0.00 0.00 -0.07 -0.40 0.03 0.10 0.59 -0.05 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 14 1 0.00 0.00 0.00 -0.04 0.15 0.45 -0.04 0.17 0.51 15 1 0.00 0.00 0.00 0.37 0.12 -0.14 0.41 0.14 -0.16 16 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.03 0.16 -0.41 -0.01 -0.06 0.14 18 1 0.00 0.00 0.00 -0.34 0.13 0.15 0.12 -0.04 -0.05 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 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 -0.02 0.64 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.9047 2743.5892 2748.9214 Red. masses -- 1.0542 1.0705 1.0751 Frc consts -- 4.6593 4.7477 4.7868 IR Inten -- 36.1284 12.2372 205.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.02 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.05 0.06 0.10 0.03 0.03 0.05 -0.03 -0.03 -0.05 6 1 -0.03 0.04 -0.05 0.10 -0.13 0.18 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 -0.05 0.04 8 1 -0.07 0.15 -0.14 -0.03 0.06 -0.06 -0.26 0.57 -0.54 9 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 10 1 0.04 0.07 0.07 -0.08 -0.14 -0.15 0.15 0.28 0.28 11 1 0.04 -0.32 -0.05 -0.10 0.80 0.12 -0.02 0.19 0.03 12 1 -0.06 -0.36 0.03 -0.07 -0.41 0.03 0.05 0.30 -0.02 13 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.02 0.06 0.19 -0.01 0.04 0.12 0.00 0.00 0.01 15 1 0.16 0.05 -0.06 0.08 0.02 -0.03 0.00 0.00 0.00 16 6 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.04 -0.22 0.55 -0.01 -0.03 0.08 0.00 0.02 -0.05 18 1 0.43 -0.16 -0.19 0.06 -0.02 -0.03 -0.03 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 0.00 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 0.01 0.00 0.00 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 -- 2757.6747 2759.0094 2769.5162 Red. masses -- 1.0818 1.0704 1.0781 Frc consts -- 4.8473 4.8006 4.8721 IR Inten -- 207.7967 58.3438 50.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 5 1 0.10 0.11 0.18 -0.28 -0.29 -0.49 0.31 0.32 0.53 6 1 0.06 -0.08 0.11 0.30 -0.38 0.53 0.26 -0.32 0.46 7 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.14 -0.29 0.28 0.00 0.00 0.00 -0.04 0.09 -0.08 9 6 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.30 0.54 0.56 0.03 0.06 0.06 -0.07 -0.12 -0.12 11 1 -0.02 0.17 0.03 0.03 -0.20 -0.03 0.02 -0.19 -0.03 12 1 -0.01 -0.04 0.00 -0.02 -0.14 0.01 0.03 0.18 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.04 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 ------------------- - 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 -- 923.669981668.016991816.19405 X 0.99937 -0.00107 0.03561 Y 0.00124 0.99999 -0.00481 Z -0.03561 0.00485 0.99935 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09377 0.05193 0.04769 Rotational constants (GHZ): 1.95388 1.08197 0.99369 1 imaginary frequencies ignored. Zero-point vibrational energy 469438.3 (Joules/Mol) 112.19845 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.48 211.65 225.19 271.19 293.44 (Kelvin) 312.85 359.26 513.55 659.79 754.50 769.89 817.30 999.98 1109.61 1123.21 1131.10 1183.68 1231.21 1254.69 1333.86 1363.63 1378.83 1396.75 1427.50 1433.96 1450.69 1489.26 1501.69 1508.66 1527.51 1573.07 1597.81 1640.49 1643.45 1678.99 1688.38 1714.31 1715.66 1731.50 1826.44 1838.42 1850.15 1852.33 1873.48 1878.84 1936.49 2033.30 2076.19 2265.89 2347.99 3816.74 3828.65 3848.90 3883.58 3937.43 3939.25 3940.67 3947.41 3955.08 3967.67 3969.59 3984.71 Zero-point correction= 0.178800 (Hartree/Particle) Thermal correction to Energy= 0.188308 Thermal correction to Enthalpy= 0.189253 Thermal correction to Gibbs Free Energy= 0.144274 Sum of electronic and zero-point Energies= 0.172467 Sum of electronic and thermal Energies= 0.181976 Sum of electronic and thermal Enthalpies= 0.182920 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.165 37.647 94.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.388 31.685 24.281 Vibration 1 0.598 1.967 4.100 Vibration 2 0.617 1.906 2.709 Vibration 3 0.620 1.895 2.591 Vibration 4 0.633 1.856 2.243 Vibration 5 0.640 1.834 2.097 Vibration 6 0.646 1.814 1.980 Vibration 7 0.662 1.763 1.733 Vibration 8 0.732 1.561 1.135 Vibration 9 0.817 1.342 0.770 Vibration 10 0.879 1.196 0.600 Vibration 11 0.890 1.172 0.576 Vibration 12 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.435130D-66 -66.361381 -152.802726 Total V=0 0.759551D+16 15.880557 36.566334 Vib (Bot) 0.985720D-80 -80.006246 -184.221190 Vib (Bot) 1 0.286694D+01 0.457418 1.053244 Vib (Bot) 2 0.137957D+01 0.139744 0.321772 Vib (Bot) 3 0.129304D+01 0.111613 0.256998 Vib (Bot) 4 0.106240D+01 0.026289 0.060534 Vib (Bot) 5 0.976182D+00 -0.010469 -0.024106 Vib (Bot) 6 0.910651D+00 -0.040648 -0.093595 Vib (Bot) 7 0.781733D+00 -0.106942 -0.246242 Vib (Bot) 8 0.514553D+00 -0.288570 -0.664457 Vib (Bot) 9 0.371336D+00 -0.430233 -0.990648 Vib (Bot) 10 0.306562D+00 -0.513481 -1.182335 Vib (Bot) 11 0.297456D+00 -0.526577 -1.212489 Vib (Bot) 12 0.271456D+00 -0.566301 -1.303956 Vib (V=0) 0.172065D+03 2.235692 5.147870 Vib (V=0) 1 0.341021D+01 0.532781 1.226774 Vib (V=0) 2 0.196738D+01 0.293889 0.676704 Vib (V=0) 3 0.188635D+01 0.275622 0.634642 Vib (V=0) 4 0.167418D+01 0.223802 0.515324 Vib (V=0) 5 0.159678D+01 0.203246 0.467991 Vib (V=0) 6 0.153889D+01 0.187207 0.431059 Vib (V=0) 7 0.142796D+01 0.154716 0.356246 Vib (V=0) 8 0.121747D+01 0.085459 0.196776 Vib (V=0) 9 0.112281D+01 0.050306 0.115833 Vib (V=0) 10 0.108650D+01 0.036029 0.082960 Vib (V=0) 11 0.108179D+01 0.034143 0.078617 Vib (V=0) 12 0.106894D+01 0.028952 0.066664 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598806D+06 5.777286 13.302693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031986 -0.000091470 0.000121168 2 6 -0.005999289 0.002250394 0.004829431 3 6 -0.004660992 -0.002133384 0.003763698 4 6 -0.000008644 0.000045968 0.000025284 5 1 0.000016871 0.000038628 0.000028953 6 1 0.000024665 -0.000044741 0.000019274 7 6 0.005945241 -0.002201080 -0.004961655 8 1 -0.000015505 -0.000013250 0.000001752 9 6 0.004646617 0.002133544 -0.003763214 10 1 -0.000029193 -0.000002683 -0.000003567 11 1 0.000011119 -0.000009281 -0.000013645 12 1 0.000010112 0.000021740 -0.000020877 13 6 0.000022237 0.000013790 -0.000006373 14 1 -0.000004220 0.000002865 0.000012568 15 1 0.000007295 0.000004327 -0.000011491 16 6 0.000019113 -0.000011069 -0.000029286 17 1 -0.000010923 -0.000006593 0.000013232 18 1 0.000011666 -0.000001119 -0.000002575 19 8 -0.000002452 -0.000003136 0.000011274 20 8 -0.000001775 0.000006639 -0.000005671 21 6 -0.000004207 -0.000002323 -0.000019063 22 1 -0.000007254 0.000001145 0.000001275 23 1 -0.000002467 0.000001087 0.000009507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999289 RMS 0.001744445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007636761 RMS 0.000805496 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 --- 0.00120 0.00389 0.00495 0.01022 0.01155 Eigenvalues --- 0.01167 0.01614 0.01882 0.01942 0.01992 Eigenvalues --- 0.02392 0.02449 0.02506 0.02944 0.03002 Eigenvalues --- 0.03273 0.03366 0.03700 0.04323 0.04393 Eigenvalues --- 0.04689 0.04794 0.05684 0.06568 0.06667 Eigenvalues --- 0.06696 0.07066 0.07134 0.07800 0.08534 Eigenvalues --- 0.08900 0.09322 0.10067 0.10339 0.10528 Eigenvalues --- 0.11374 0.14429 0.20005 0.23780 0.24376 Eigenvalues --- 0.24613 0.25130 0.25196 0.25208 0.26365 Eigenvalues --- 0.26410 0.26766 0.26837 0.27006 0.27632 Eigenvalues --- 0.28255 0.31190 0.32301 0.32575 0.34235 Eigenvalues --- 0.34658 0.37617 0.41678 0.51055 0.52807 Eigenvalues --- 0.577971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 77.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053112 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 0.00025 0.00000 0.00032 0.00032 2.61375 R2 2.67596 0.00028 0.00000 -0.00009 -0.00009 2.67587 R3 2.05154 0.00005 0.00000 0.00013 0.00013 2.05166 R4 3.99910 0.00764 0.00000 0.00000 0.00000 3.99910 R5 2.06052 0.00002 0.00000 0.00007 0.00007 2.06059 R6 2.85586 0.00007 0.00000 -0.00006 -0.00006 2.85580 R7 2.60610 0.00021 0.00000 0.00012 0.00012 2.60622 R8 4.15740 0.00640 0.00000 0.00000 0.00000 4.15740 R9 2.05750 0.00001 0.00000 0.00005 0.00005 2.05755 R10 2.85088 0.00011 0.00000 -0.00007 -0.00007 2.85081 R11 2.05294 0.00005 0.00000 0.00017 0.00017 2.05311 R12 2.02974 0.00000 0.00000 -0.00004 -0.00004 2.02971 R13 2.63010 -0.00051 0.00000 0.00004 0.00004 2.63013 R14 2.67339 0.00000 0.00000 -0.00002 -0.00002 2.67337 R15 2.02442 0.00001 0.00000 0.00006 0.00006 2.02449 R16 2.66142 0.00000 0.00000 -0.00010 -0.00010 2.66132 R17 2.08985 -0.00001 0.00000 -0.00003 -0.00003 2.08983 R18 2.10062 -0.00001 0.00000 -0.00003 -0.00003 2.10059 R19 2.91448 0.00024 0.00000 -0.00008 -0.00008 2.91440 R20 2.08926 -0.00001 0.00000 -0.00007 -0.00007 2.08919 R21 2.10027 -0.00001 0.00000 0.00000 0.00000 2.10027 R22 2.74420 -0.00003 0.00000 -0.00001 -0.00001 2.74419 R23 2.74909 -0.00003 0.00000 0.00002 0.00002 2.74910 R24 2.07337 -0.00001 0.00000 -0.00003 -0.00003 2.07334 R25 2.07452 0.00001 0.00000 0.00005 0.00005 2.07457 A1 2.05992 0.00007 0.00000 -0.00016 -0.00016 2.05976 A2 2.11431 -0.00005 0.00000 -0.00016 -0.00016 2.11415 A3 2.09091 0.00000 0.00000 0.00032 0.00032 2.09123 A4 1.71041 0.00007 0.00000 0.00040 0.00040 1.71081 A5 2.09644 0.00009 0.00000 0.00003 0.00003 2.09646 A6 2.09546 -0.00017 0.00000 0.00000 -0.00001 2.09545 A7 1.70521 -0.00013 0.00000 -0.00039 -0.00039 1.70482 A8 1.66660 0.00005 0.00000 -0.00015 -0.00015 1.66645 A9 2.01282 0.00009 0.00000 0.00003 0.00003 2.01285 A10 1.67501 0.00024 0.00000 0.00004 0.00004 1.67506 A11 2.10316 0.00010 0.00000 -0.00005 -0.00005 2.10312 A12 2.10712 -0.00024 0.00000 0.00020 0.00020 2.10731 A13 1.71511 -0.00034 0.00000 -0.00021 -0.00021 1.71490 A14 1.63892 0.00018 0.00000 -0.00016 -0.00016 1.63876 A15 2.01544 0.00011 0.00000 -0.00004 -0.00004 2.01541 A16 2.06426 0.00015 0.00000 -0.00002 -0.00002 2.06424 A17 2.08803 -0.00001 0.00000 0.00027 0.00027 2.08831 A18 2.11428 -0.00011 0.00000 -0.00028 -0.00028 2.11400 A19 1.52908 0.00026 0.00000 0.00014 0.00014 1.52922 A20 1.89433 -0.00051 0.00000 -0.00006 -0.00006 1.89427 A21 1.77269 0.00018 0.00000 -0.00030 -0.00030 1.77239 A22 2.30284 0.00001 0.00000 -0.00014 -0.00014 2.30269 A23 1.94311 -0.00006 0.00000 0.00026 0.00026 1.94336 A24 1.90512 0.00010 0.00000 0.00000 0.00000 1.90512 A25 1.87208 -0.00021 0.00000 -0.00003 -0.00003 1.87205 A26 1.47941 0.00010 0.00000 -0.00042 -0.00042 1.47899 A27 1.76903 0.00011 0.00000 0.00042 0.00042 1.76945 A28 2.32465 -0.00002 0.00000 -0.00016 -0.00016 2.32449 A29 1.91311 0.00005 0.00000 0.00003 0.00003 1.91314 A30 1.95392 -0.00002 0.00000 0.00020 0.00020 1.95412 A31 1.93902 -0.00008 0.00000 0.00001 0.00001 1.93902 A32 1.87701 -0.00001 0.00000 0.00010 0.00010 1.87711 A33 1.97164 0.00015 0.00000 -0.00002 -0.00002 1.97162 A34 1.83769 0.00002 0.00000 -0.00013 -0.00013 1.83755 A35 1.92697 0.00009 0.00000 0.00004 0.00004 1.92701 A36 1.90567 -0.00018 0.00000 0.00000 0.00000 1.90566 A37 1.97043 0.00011 0.00000 -0.00005 -0.00005 1.97038 A38 1.94053 -0.00001 0.00000 0.00016 0.00016 1.94069 A39 1.87568 -0.00006 0.00000 -0.00009 -0.00009 1.87558 A40 1.92699 0.00004 0.00000 0.00005 0.00005 1.92704 A41 1.90588 -0.00011 0.00000 0.00000 0.00000 1.90588 A42 1.83857 0.00002 0.00000 -0.00008 -0.00008 1.83849 A43 1.86810 -0.00006 0.00000 -0.00005 -0.00005 1.86805 A44 1.86820 -0.00004 0.00000 -0.00003 -0.00003 1.86816 A45 1.85849 -0.00004 0.00000 0.00004 0.00004 1.85853 A46 1.88687 0.00004 0.00000 -0.00001 -0.00001 1.88686 A47 1.89921 -0.00002 0.00000 -0.00002 -0.00002 1.89919 A48 1.88663 0.00006 0.00000 0.00000 0.00000 1.88663 A49 1.89454 -0.00004 0.00000 -0.00002 -0.00002 1.89452 A50 2.03081 0.00000 0.00000 0.00002 0.00002 2.03083 D1 -1.15059 -0.00018 0.00000 0.00013 0.00013 -1.15046 D2 -2.96165 -0.00009 0.00000 0.00034 0.00034 -2.96132 D3 0.61437 -0.00012 0.00000 0.00020 0.00020 0.61457 D4 1.78757 -0.00006 0.00000 0.00020 0.00020 1.78776 D5 -0.02350 0.00003 0.00000 0.00041 0.00041 -0.02309 D6 -2.73066 0.00000 0.00000 0.00026 0.00026 -2.73040 D7 -0.01404 0.00002 0.00000 0.00007 0.00007 -0.01398 D8 2.93496 0.00016 0.00000 -0.00012 -0.00012 2.93485 D9 -2.95502 -0.00009 0.00000 0.00006 0.00006 -2.95496 D10 -0.00601 0.00005 0.00000 -0.00013 -0.00013 -0.00614 D11 -2.95524 -0.00007 0.00000 -0.00090 -0.00090 -2.95614 D12 0.99347 -0.00007 0.00000 -0.00078 -0.00078 0.99269 D13 -1.01286 -0.00007 0.00000 -0.00062 -0.00062 -1.01348 D14 -0.82548 0.00000 0.00000 -0.00087 -0.00087 -0.82635 D15 3.12324 0.00001 0.00000 -0.00076 -0.00076 3.12248 D16 1.11690 0.00000 0.00000 -0.00059 -0.00059 1.11631 D17 1.20833 0.00008 0.00000 -0.00094 -0.00094 1.20739 D18 -1.12614 0.00009 0.00000 -0.00082 -0.00082 -1.12696 D19 -3.13248 0.00008 0.00000 -0.00066 -0.00066 -3.13313 D20 -0.59166 0.00013 0.00000 -0.00069 -0.00069 -0.59235 D21 -2.76854 0.00000 0.00000 -0.00085 -0.00085 -2.76940 D22 1.51101 0.00002 0.00000 -0.00079 -0.00079 1.51023 D23 1.19803 0.00020 0.00000 -0.00032 -0.00032 1.19772 D24 -0.97885 0.00007 0.00000 -0.00048 -0.00048 -0.97933 D25 -2.98249 0.00009 0.00000 -0.00041 -0.00041 -2.98290 D26 2.96450 0.00010 0.00000 -0.00082 -0.00082 2.96367 D27 0.78761 -0.00003 0.00000 -0.00099 -0.00099 0.78662 D28 -1.21602 -0.00001 0.00000 -0.00092 -0.00092 -1.21694 D29 1.13126 0.00040 0.00000 0.00001 0.00001 1.13127 D30 -1.81472 0.00025 0.00000 0.00013 0.00013 -1.81459 D31 2.93356 0.00017 0.00000 -0.00023 -0.00023 2.93333 D32 -0.01243 0.00002 0.00000 -0.00010 -0.00010 -0.01253 D33 -0.58181 0.00009 0.00000 0.00013 0.00013 -0.58168 D34 2.75540 -0.00006 0.00000 0.00025 0.00025 2.75565 D35 -1.00963 0.00006 0.00000 -0.00079 -0.00079 -1.01042 D36 2.93952 0.00009 0.00000 -0.00046 -0.00046 2.93905 D37 0.99565 0.00009 0.00000 -0.00058 -0.00058 0.99506 D38 -3.14010 -0.00002 0.00000 -0.00070 -0.00070 -3.14080 D39 0.80906 0.00000 0.00000 -0.00038 -0.00038 0.80867 D40 -1.13481 0.00001 0.00000 -0.00050 -0.00050 -1.13532 D41 1.11047 -0.00012 0.00000 -0.00060 -0.00060 1.10986 D42 -1.22357 -0.00010 0.00000 -0.00028 -0.00028 -1.22385 D43 3.11575 -0.00009 0.00000 -0.00040 -0.00040 3.11535 D44 2.72366 0.00009 0.00000 -0.00054 -0.00054 2.72312 D45 -1.55699 0.00007 0.00000 -0.00063 -0.00063 -1.55763 D46 0.54706 -0.00008 0.00000 -0.00058 -0.00058 0.54648 D47 0.99029 -0.00025 0.00000 -0.00053 -0.00053 0.98977 D48 2.99283 -0.00028 0.00000 -0.00062 -0.00062 2.99220 D49 -1.18631 -0.00042 0.00000 -0.00057 -0.00057 -1.18688 D50 -0.77388 0.00002 0.00000 -0.00021 -0.00021 -0.77409 D51 1.22865 0.00000 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:48:08 2017.