Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6100. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo pro duct minimum better.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=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 0.60081 -0.67079 1.46972 C 0.72397 -1.30239 0.09884 C 0.72394 1.30235 0.09902 C 0.6009 0.67057 1.46982 H 0.52314 -1.30984 2.33461 H 0.52324 1.30949 2.33481 C -0.42783 -0.77936 -0.80251 H -0.40501 -1.23368 -1.81072 C -0.42779 0.77937 -0.80247 H -0.40481 1.23377 -1.81064 H 0.70692 2.40843 0.14471 H 0.70706 -2.40848 0.14443 C 2.04024 0.77333 -0.53648 H 2.1565 1.16566 -1.56049 H 2.90163 1.15583 0.03931 C 2.04019 -0.77321 -0.53674 H 2.1561 -1.16516 -1.56094 H 2.90172 -1.15599 0.03862 O -1.72275 -1.15203 -0.28328 O -1.72278 1.15206 -0.28344 C -2.32558 0.00006 0.33545 H -3.38857 0.00004 0.05968 H -2.10685 0.0001 1.41246 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) 1.5533 estimate D2E/DX2 ! ! R5 R(2,12) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6533 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0007 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.346 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9385 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2186 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.278 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.424 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0206 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7077 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9439 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2206 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2703 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4211 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0227 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7086 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6529 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3455 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0017 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0455 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6757 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6788 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2526 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9011 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9565 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6774 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0416 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6815 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.255 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9554 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8993 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3545 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2343 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8991 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1806 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8319 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2697 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9003 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3497 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2389 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8294 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2719 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.18 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8703 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8699 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2688 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2961 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7419 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2953 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7463 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.024 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6968 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.291 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6521 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3108 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7166 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3402 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0091 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9979 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9992 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0062 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2429 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7732 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1454 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5755 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4406 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5221 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5927 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3913 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3098 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7411 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.262 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3641 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5502 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9706 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3445 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1126 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3665 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0074 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6798 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3137 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2755 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.718 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6704 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3361 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7612 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2534 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1588 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.433 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5816 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.513 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.398 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5874 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.318 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.287 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3383 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7606 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.992 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3667 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5344 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3435 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0312 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1301 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0061 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7399 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1146 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7541 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0081 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1374 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0988 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1552 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0097 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.886 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1512 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8791 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8726 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.8953 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1688 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.011 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2257 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4938 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2547 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.018 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2626 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4638 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2995 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0189 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4361 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9703 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1617 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4428 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9776 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600806 -0.670793 1.469717 2 6 0 0.723974 -1.302388 0.098840 3 6 0 0.723944 1.302352 0.099021 4 6 0 0.600903 0.670570 1.469823 5 1 0 0.523143 -1.309844 2.334607 6 1 0 0.523238 1.309487 2.334810 7 6 0 -0.427827 -0.779363 -0.802506 8 1 0 -0.405010 -1.233678 -1.810723 9 6 0 -0.427788 0.779374 -0.802472 10 1 0 -0.404806 1.233772 -1.810644 11 1 0 0.706921 2.408434 0.144713 12 1 0 0.707055 -2.408478 0.144430 13 6 0 2.040240 0.773328 -0.536479 14 1 0 2.156499 1.165658 -1.560485 15 1 0 2.901634 1.155831 0.039307 16 6 0 2.040187 -0.773205 -0.536738 17 1 0 2.156101 -1.165160 -1.560941 18 1 0 2.901720 -1.155994 0.038619 19 8 0 -1.722745 -1.152031 -0.283278 20 8 0 -1.722781 1.152059 -0.283444 21 6 0 -2.325582 0.000060 0.335453 22 1 0 -3.388570 0.000035 0.059683 23 1 0 -2.106846 0.000095 1.412458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514393 0.000000 3 C 2.405675 2.604740 0.000000 4 C 1.341363 2.405682 1.514393 0.000000 5 H 1.078171 2.244781 3.444087 2.162392 0.000000 6 H 2.162386 3.444089 2.244791 1.078169 2.619331 7 C 2.496572 1.553263 2.544183 2.885146 3.320728 8 H 3.477038 2.219405 3.369437 3.924284 4.248650 9 C 2.885105 2.544141 1.553281 2.496671 3.887205 10 H 3.924206 3.369329 2.219369 3.477084 4.951179 11 H 3.353884 3.711145 1.107156 2.187996 4.319144 12 H 2.187972 1.107158 3.711146 3.353874 2.457172 13 C 2.860468 2.538658 1.554465 2.471335 3.858021 14 H 3.869736 3.301021 2.196556 3.442057 4.895682 15 H 3.267482 3.284599 2.183430 2.752311 4.123733 16 C 2.471471 1.554481 2.538626 2.860474 3.291508 17 H 3.442126 2.196518 3.300782 3.869635 4.226438 18 H 2.752756 2.183492 3.284786 3.267788 3.309510 19 O 2.950165 2.480938 3.486608 3.434323 3.452860 20 O 3.434446 3.486698 2.480994 2.950472 4.237845 21 C 3.209415 3.324477 3.324376 3.209469 3.718561 22 H 4.284078 4.314030 4.313971 4.284158 4.710898 23 H 2.790116 3.381656 3.381473 2.790113 3.079471 6 7 8 9 10 6 H 0.000000 7 C 3.887232 0.000000 8 H 4.951240 1.106085 0.000000 9 C 3.320845 1.558737 2.251548 0.000000 10 H 4.248739 2.251574 2.467450 1.106082 0.000000 11 H 2.457224 3.513819 4.280783 2.199673 2.537556 12 H 4.319122 2.199696 2.537610 3.513815 4.280717 13 C 3.291362 2.927964 3.410428 2.482328 2.795309 14 H 4.226293 3.322105 3.518631 2.720724 2.574394 15 H 3.309035 3.941946 4.479538 3.454759 3.789583 16 C 3.858047 2.482290 2.795364 2.927801 3.410100 17 H 4.895610 2.720431 2.574175 3.321591 3.517879 18 H 4.124108 3.454740 3.789533 3.941917 4.479271 19 O 4.237676 1.444054 2.018955 2.382604 3.124399 20 O 3.453207 2.382587 3.124235 1.444054 2.018929 21 C 3.718575 2.346045 3.133174 2.346023 3.133234 22 H 4.710956 3.180697 3.731233 3.180709 3.731364 23 H 3.079380 2.886646 3.848030 2.886594 3.848024 11 12 13 14 15 11 H 0.000000 12 H 4.816912 0.000000 13 C 2.217055 3.516377 0.000000 14 H 2.559974 4.216879 1.102736 0.000000 15 H 2.529207 4.187067 1.104463 1.764839 0.000000 16 C 3.516362 2.217059 1.546533 2.195627 2.189771 17 H 4.216628 2.560052 2.195605 2.330818 2.916095 18 H 4.187308 2.529124 2.189787 2.915914 2.311825 19 O 4.331670 2.768668 4.234522 4.695900 5.178337 20 O 2.768618 4.331813 3.790487 4.084095 4.635666 21 C 3.877205 3.877426 4.518696 5.004223 5.361651 22 H 4.751911 4.752080 5.515920 5.893336 6.395541 23 H 3.914659 3.914991 4.646995 5.326635 5.320352 16 17 18 19 20 16 C 0.000000 17 H 1.102750 0.000000 18 H 1.104447 1.764830 0.000000 19 O 3.790436 4.083876 4.635656 0.000000 20 O 4.234469 4.695448 5.178498 2.304090 0.000000 21 C 4.518694 5.003951 5.361833 1.439984 1.439967 22 H 5.515888 5.893002 6.395670 2.054228 2.054203 23 H 4.647068 5.326503 5.320687 2.085773 2.085812 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.098993 1.863549 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 -0.600806 0.670793 1.469717 2 6 0 -0.723974 1.302388 0.098840 3 6 0 -0.723944 -1.302352 0.099021 4 6 0 -0.600903 -0.670570 1.469823 5 1 0 -0.523143 1.309844 2.334607 6 1 0 -0.523238 -1.309487 2.334810 7 6 0 0.427827 0.779363 -0.802506 8 1 0 0.405010 1.233678 -1.810723 9 6 0 0.427788 -0.779374 -0.802472 10 1 0 0.404806 -1.233772 -1.810644 11 1 0 -0.706921 -2.408434 0.144713 12 1 0 -0.707055 2.408478 0.144430 13 6 0 -2.040240 -0.773328 -0.536479 14 1 0 -2.156499 -1.165658 -1.560485 15 1 0 -2.901634 -1.155831 0.039307 16 6 0 -2.040187 0.773205 -0.536738 17 1 0 -2.156101 1.165160 -1.560941 18 1 0 -2.901720 1.155994 0.038619 19 8 0 1.722745 1.152031 -0.283278 20 8 0 1.722781 -1.152059 -0.283444 21 6 0 2.325582 -0.000060 0.335453 22 1 0 3.388570 -0.000035 0.059683 23 1 0 2.106846 -0.000095 1.412458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269282 1.1689555 1.0615507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3947792120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888264 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42451 -0.41247 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30441 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13864 0.14088 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22513 0.23268 0.23915 Alpha virt. eigenvalues -- 0.25363 0.28705 0.30581 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53516 0.56052 0.56512 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80415 0.81913 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85029 0.85277 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88539 0.89105 0.90077 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97227 0.98335 1.01661 Alpha virt. eigenvalues -- 1.06265 1.10885 1.11575 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21367 1.26272 1.28299 1.30348 Alpha virt. eigenvalues -- 1.39417 1.39421 1.47802 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62198 1.64344 1.68471 1.70454 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74898 1.75297 1.76024 Alpha virt. eigenvalues -- 1.80418 1.82720 1.83030 1.86333 1.86748 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96576 1.98462 Alpha virt. eigenvalues -- 2.02641 2.03326 2.05960 2.06120 2.10107 Alpha virt. eigenvalues -- 2.10348 2.13525 2.20951 2.21995 2.22740 Alpha virt. eigenvalues -- 2.24044 2.27069 2.29010 2.30057 2.36056 Alpha virt. eigenvalues -- 2.39371 2.40474 2.43589 2.43881 2.46792 Alpha virt. eigenvalues -- 2.47788 2.54224 2.59414 2.61429 2.65745 Alpha virt. eigenvalues -- 2.66302 2.69371 2.69576 2.70085 2.74812 Alpha virt. eigenvalues -- 2.77573 2.84215 2.86882 2.89208 2.92713 Alpha virt. eigenvalues -- 2.97419 3.13474 4.00058 4.17359 4.18046 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42951 4.43196 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71904 4.98232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947604 0.358594 -0.042516 0.660058 0.369107 -0.046766 2 C 0.358594 5.078317 0.006080 -0.042513 -0.044148 0.005173 3 C -0.042516 0.006080 5.078340 0.358591 0.005173 -0.044149 4 C 0.660058 -0.042513 0.358591 4.947626 -0.046768 0.369105 5 H 0.369107 -0.044148 0.005173 -0.046768 0.589132 -0.006058 6 H -0.046766 0.005173 -0.044149 0.369105 -0.006058 0.589131 7 C -0.026555 0.340592 -0.047079 -0.027347 0.002319 0.000099 8 H 0.005471 -0.057033 0.002812 0.000678 -0.000168 0.000017 9 C -0.027347 -0.047086 0.340598 -0.026550 0.000099 0.002319 10 H 0.000678 0.002812 -0.057035 0.005470 0.000017 -0.000168 11 H 0.005949 0.000119 0.369021 -0.036209 -0.000128 -0.005898 12 H -0.036211 0.369022 0.000119 0.005950 -0.005899 -0.000128 13 C -0.031494 -0.043300 0.324292 -0.031781 -0.000074 0.003129 14 H 0.000990 0.001164 -0.035455 0.005333 0.000019 -0.000189 15 H 0.002186 0.001583 -0.025623 -0.004831 -0.000019 0.000597 16 C -0.031777 0.324317 -0.043307 -0.031491 0.003128 -0.000074 17 H 0.005332 -0.035466 0.001161 0.000990 -0.000189 0.000019 18 H -0.004827 -0.025614 0.001586 0.002184 0.000596 -0.000019 19 O 0.005847 -0.050815 0.000025 -0.001082 0.000197 -0.000030 20 O -0.001082 0.000028 -0.050804 0.005842 -0.000030 0.000197 21 C -0.000447 -0.000438 -0.000441 -0.000445 -0.000157 -0.000157 22 H 0.000435 -0.000393 -0.000392 0.000435 -0.000003 -0.000003 23 H 0.001988 0.002878 0.002878 0.001992 0.000418 0.000418 7 8 9 10 11 12 1 C -0.026555 0.005471 -0.027347 0.000678 0.005949 -0.036211 2 C 0.340592 -0.057033 -0.047086 0.002812 0.000119 0.369022 3 C -0.047079 0.002812 0.340598 -0.057035 0.369021 0.000119 4 C -0.027347 0.000678 -0.026550 0.005470 -0.036209 0.005950 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005899 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005898 -0.000128 7 C 4.900704 0.365947 0.324436 -0.032254 0.005010 -0.035644 8 H 0.365947 0.615782 -0.032258 -0.004910 -0.000145 -0.003872 9 C 0.324436 -0.032258 4.900696 0.365952 -0.035649 0.005011 10 H -0.032254 -0.004910 0.365952 0.615772 -0.003872 -0.000145 11 H 0.005010 -0.000145 -0.035649 -0.003872 0.605008 0.000002 12 H -0.035644 -0.003872 0.005011 -0.000145 0.000002 0.605012 13 C -0.015258 0.000281 -0.036219 0.000326 -0.035478 0.005142 14 H 0.001407 -0.000350 -0.004649 0.005101 -0.001912 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002446 -0.000131 16 C -0.036223 0.000324 -0.015260 0.000281 0.005143 -0.035481 17 H -0.004651 0.005104 0.001408 -0.000351 -0.000145 -0.001909 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002448 19 O 0.239152 -0.042976 -0.036114 0.002222 -0.000059 0.000563 20 O -0.036120 0.002222 0.239155 -0.042975 0.000564 -0.000059 21 C -0.054751 0.006335 -0.054749 0.006336 -0.000358 -0.000357 22 H 0.003500 0.000139 0.003503 0.000138 -0.000002 -0.000002 23 H 0.000773 -0.000474 0.000769 -0.000474 0.000105 0.000105 13 14 15 16 17 18 1 C -0.031494 0.000990 0.002186 -0.031777 0.005332 -0.004827 2 C -0.043300 0.001164 0.001583 0.324317 -0.035466 -0.025614 3 C 0.324292 -0.035455 -0.025623 -0.043307 0.001161 0.001586 4 C -0.031781 0.005333 -0.004831 -0.031491 0.000990 0.002184 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000596 6 H 0.003129 -0.000189 0.000597 -0.000074 0.000019 -0.000019 7 C -0.015258 0.001407 0.000212 -0.036223 -0.004651 0.003855 8 H 0.000281 -0.000350 0.000020 0.000324 0.005104 -0.000217 9 C -0.036219 -0.004649 0.003856 -0.015260 0.001408 0.000212 10 H 0.000326 0.005101 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035478 -0.001912 -0.002446 0.005143 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035481 -0.001909 -0.002448 13 C 5.119585 0.360635 0.365775 0.350663 -0.033265 -0.031498 14 H 0.360635 0.608061 -0.037342 -0.033263 -0.008948 0.004490 15 H 0.365775 -0.037342 0.590342 -0.031500 0.004491 -0.010913 16 C 0.350663 -0.033263 -0.031500 5.119570 0.360640 0.365777 17 H -0.033265 -0.008948 0.004491 0.360640 0.608071 -0.037343 18 H -0.031498 0.004490 -0.010913 0.365777 -0.037343 0.590326 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005847 -0.001082 -0.000447 0.000435 0.001988 2 C -0.050815 0.000028 -0.000438 -0.000393 0.002878 3 C 0.000025 -0.050804 -0.000441 -0.000392 0.002878 4 C -0.001082 0.005842 -0.000445 0.000435 0.001992 5 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 6 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 7 C 0.239152 -0.036120 -0.054751 0.003500 0.000773 8 H -0.042976 0.002222 0.006335 0.000139 -0.000474 9 C -0.036114 0.239155 -0.054749 0.003503 0.000769 10 H 0.002222 -0.042975 0.006336 0.000138 -0.000474 11 H -0.000059 0.000564 -0.000358 -0.000002 0.000105 12 H 0.000563 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276364 -0.048566 0.254594 -0.033371 -0.049101 20 O -0.048566 8.276325 0.254606 -0.033374 -0.049092 21 C 0.254594 0.254606 4.664998 0.363691 0.353328 22 H -0.033371 -0.033374 0.363691 0.608183 -0.058038 23 H -0.049101 -0.049092 0.353328 -0.058038 0.656765 Mulliken charges: 1 1 C -0.115218 2 C -0.143872 3 C -0.143878 4 C -0.115234 5 H 0.133436 6 H 0.133436 7 C 0.127876 8 H 0.137273 9 C 0.127869 10 H 0.137277 11 H 0.131510 12 H 0.131508 13 C -0.274499 14 H 0.135003 15 H 0.144019 16 C -0.274505 17 H 0.135001 18 H 0.144023 19 O -0.520048 20 O -0.520032 21 C 0.208548 22 H 0.145527 23 H 0.134982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018218 2 C -0.012365 3 C -0.012369 4 C 0.018202 7 C 0.265148 9 C 0.265146 13 C 0.004523 16 C 0.004519 19 O -0.520048 20 O -0.520032 21 C 0.489057 Electronic spatial extent (au): = 1341.5828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7072 Y= -0.0001 Z= 0.1979 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1520 YY= -66.7133 ZZ= -61.9968 XY= -0.0001 XZ= 2.0731 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1980 YY= -1.7592 ZZ= 2.9572 XY= -0.0001 XZ= 2.0731 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7929 YYY= 0.0007 ZZZ= -1.9850 XYY= -6.9875 XXY= 0.0003 XXZ= 3.6074 XZZ= 5.4056 YZZ= -0.0006 YYZ= 1.8684 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8060 YYYY= -449.8711 ZZZZ= -349.8900 XXXY= -0.0036 XXXZ= 5.3645 YYYX= -0.0016 YYYZ= 0.0025 ZZZX= -2.1507 ZZZY= 0.0006 XXYY= -251.4214 XXZZ= -221.3332 YYZZ= -127.8368 XXYZ= -0.0012 YYXZ= -1.2573 ZZXY= 0.0025 N-N= 6.733947792120D+02 E-N=-2.512008074594D+03 KE= 4.958019148453D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438985 0.003001367 -0.006804064 2 6 0.001112655 -0.001557043 -0.004338551 3 6 0.001116429 0.001555417 -0.004337740 4 6 -0.000482223 -0.003002122 -0.006807994 5 1 -0.000526300 0.000151307 0.007351065 6 1 -0.000525077 -0.000150437 0.007351533 7 6 -0.013445543 -0.006301900 0.003698038 8 1 0.006645701 0.005517301 0.005110561 9 6 -0.013443111 0.006305347 0.003704458 10 1 0.006643270 -0.005520922 0.005108589 11 1 -0.000208729 -0.008764795 -0.001306952 12 1 -0.000212487 0.008766063 -0.001310050 13 6 0.008729418 0.008365014 -0.000691868 14 1 -0.001661312 -0.000838742 0.002899050 15 1 -0.005083476 -0.001279600 -0.003092566 16 6 0.008715062 -0.008365475 -0.000709502 17 1 -0.001659091 0.000837397 0.002907709 18 1 -0.005079336 0.001280019 -0.003081945 19 8 -0.002081493 0.012035634 0.005425592 20 8 -0.002076960 -0.012030759 0.005432582 21 6 0.020154702 -0.000007440 -0.023246300 22 1 0.001510079 0.000000526 0.008214023 23 1 -0.007703193 0.000003845 -0.001475670 ------------------------------------------------------------------- Cartesian Forces: Max 0.023246300 RMS 0.006502655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014020981 RMS 0.002963466 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24176 Eigenvalues --- 0.25531 0.25752 0.27098 0.27427 0.28072 Eigenvalues --- 0.30084 0.32903 0.32903 0.33018 0.33018 Eigenvalues --- 0.33193 0.33195 0.33380 0.33381 0.33794 Eigenvalues --- 0.33885 0.35837 0.36037 0.36216 0.36216 Eigenvalues --- 0.38999 0.39094 0.50958 RFO step: Lambda=-7.60504654D-03 EMin= 3.63905174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03185385 RMS(Int)= 0.00079391 Iteration 2 RMS(Cart)= 0.00076401 RMS(Int)= 0.00031415 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00009 0.00000 -0.00166 -0.00180 2.85999 R2 2.53481 -0.00474 0.00000 -0.01004 -0.01037 2.52444 R3 2.03745 0.00585 0.00000 0.01581 0.01581 2.05326 R4 2.93524 -0.00284 0.00000 -0.01022 -0.01010 2.92514 R5 2.09223 -0.00881 0.00000 -0.02617 -0.02617 2.06606 R6 2.93754 0.00090 0.00000 0.00463 0.00463 2.94217 R7 2.86179 -0.00009 0.00000 -0.00166 -0.00180 2.85999 R8 2.93528 -0.00284 0.00000 -0.01025 -0.01014 2.92514 R9 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R10 2.93751 0.00091 0.00000 0.00467 0.00466 2.94218 R11 2.03744 0.00585 0.00000 0.01581 0.01581 2.05326 R12 2.09020 -0.00679 0.00000 -0.02009 -0.02009 2.07010 R13 2.94559 -0.00410 0.00000 -0.01636 -0.01618 2.92940 R14 2.72887 -0.00608 0.00000 -0.01547 -0.01552 2.71335 R15 2.09019 -0.00679 0.00000 -0.02009 -0.02009 2.07010 R16 2.72887 -0.00608 0.00000 -0.01548 -0.01552 2.71334 R17 2.08387 -0.00317 0.00000 -0.00927 -0.00927 2.07460 R18 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R19 2.92252 0.00291 0.00000 0.01424 0.01422 2.93675 R20 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R21 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R22 2.72118 -0.01402 0.00000 -0.03415 -0.03401 2.68717 R23 2.72114 -0.01402 0.00000 -0.03415 -0.03400 2.68714 R24 2.07525 -0.00352 0.00000 -0.01017 -0.01017 2.06508 R25 2.07680 -0.00298 0.00000 -0.00862 -0.00862 2.06817 A1 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99518 A2 2.07695 0.00462 0.00000 0.03025 0.03023 2.10719 A3 2.20515 -0.00453 0.00000 -0.02432 -0.02434 2.18081 A4 1.90134 -0.00119 0.00000 0.00092 0.00099 1.90232 A5 1.95858 0.00058 0.00000 0.00289 0.00280 1.96138 A6 1.87235 0.00145 0.00000 0.01378 0.01378 1.88614 A7 1.92726 -0.00051 0.00000 -0.01252 -0.01259 1.91467 A8 1.85041 0.00146 0.00000 0.00684 0.00673 1.85714 A9 1.94967 -0.00169 0.00000 -0.01084 -0.01082 1.93885 A10 1.90143 -0.00120 0.00000 0.00086 0.00092 1.90235 A11 1.95862 0.00058 0.00000 0.00287 0.00278 1.96140 A12 1.87222 0.00145 0.00000 0.01385 0.01386 1.88608 A13 1.92721 -0.00051 0.00000 -0.01250 -0.01257 1.91464 A14 1.85045 0.00146 0.00000 0.00683 0.00672 1.85716 A15 1.94968 -0.00169 0.00000 -0.01084 -0.01082 1.93887 A16 2.00107 -0.00010 0.00000 -0.00593 -0.00589 1.99518 A17 2.20514 -0.00452 0.00000 -0.02432 -0.02433 2.18081 A18 2.07697 0.00462 0.00000 0.03024 0.03022 2.10720 A19 1.95556 -0.00292 0.00000 -0.03967 -0.04111 1.91445 A20 1.91420 0.00013 0.00000 -0.00343 -0.00354 1.91066 A21 1.94916 0.00291 0.00000 0.03655 0.03644 1.98561 A22 1.99408 -0.00024 0.00000 -0.02964 -0.03095 1.96313 A23 1.81342 0.00194 0.00000 0.04136 0.04214 1.85556 A24 1.83184 -0.00145 0.00000 0.00245 0.00221 1.83404 A25 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A26 1.95549 -0.00292 0.00000 -0.03964 -0.04108 1.91442 A27 1.94921 0.00291 0.00000 0.03652 0.03642 1.98563 A28 1.99413 -0.00024 0.00000 -0.02966 -0.03097 1.96316 A29 1.83182 -0.00145 0.00000 0.00246 0.00222 1.83404 A30 1.81339 0.00194 0.00000 0.04137 0.04215 1.85554 A31 1.92605 -0.00036 0.00000 -0.01053 -0.01057 1.91548 A32 1.90650 0.00021 0.00000 0.00166 0.00172 1.90821 A33 1.91810 -0.00160 0.00000 -0.01080 -0.01081 1.90729 A34 1.85320 -0.00005 0.00000 0.00518 0.00514 1.85834 A35 1.93438 0.00067 0.00000 0.00212 0.00201 1.93639 A36 1.92457 0.00121 0.00000 0.01303 0.01297 1.93754 A37 1.91812 -0.00160 0.00000 -0.01080 -0.01081 1.90731 A38 1.92597 -0.00037 0.00000 -0.01052 -0.01056 1.91540 A39 1.90658 0.00021 0.00000 0.00164 0.00169 1.90827 A40 1.93434 0.00067 0.00000 0.00216 0.00204 1.93638 A41 1.92461 0.00120 0.00000 0.01301 0.01295 1.93756 A42 1.85319 -0.00005 0.00000 0.00519 0.00515 1.85834 A43 1.90015 -0.00075 0.00000 -0.01072 -0.01048 1.88966 A44 1.90014 -0.00075 0.00000 -0.01072 -0.01049 1.88965 A45 1.85474 0.00461 0.00000 0.02649 0.02617 1.88091 A46 1.87267 0.00102 0.00000 0.01709 0.01642 1.88909 A47 1.91536 0.00086 0.00000 0.00903 0.00875 1.92410 A48 1.87266 0.00102 0.00000 0.01709 0.01642 1.88907 A49 1.91543 0.00085 0.00000 0.00897 0.00869 1.92412 A50 2.02500 -0.00734 0.00000 -0.07051 -0.07050 1.95450 D1 -0.98955 -0.00082 0.00000 -0.00787 -0.00790 -0.99745 D2 -3.12922 0.00029 0.00000 0.00545 0.00552 -3.12370 D3 1.00622 0.00104 0.00000 0.00770 0.00775 1.01397 D4 2.15218 -0.00089 0.00000 -0.00591 -0.00594 2.14624 D5 0.01251 0.00022 0.00000 0.00741 0.00748 0.01999 D6 -2.13524 0.00098 0.00000 0.00967 0.00971 -2.12553 D7 0.00016 -0.00001 0.00000 -0.00022 -0.00022 -0.00006 D8 -3.14156 -0.00007 0.00000 0.00224 0.00215 -3.13940 D9 -3.14158 0.00007 0.00000 -0.00236 -0.00228 3.13933 D10 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D11 -3.11093 -0.00160 0.00000 -0.06332 -0.06267 3.10959 D12 0.93852 0.00086 0.00000 0.00923 0.00919 0.94771 D13 -1.08464 0.00085 0.00000 -0.01325 -0.01339 -1.09803 D14 -0.95252 -0.00202 0.00000 -0.06734 -0.06676 -1.01928 D15 3.09692 0.00044 0.00000 0.00522 0.00510 3.10202 D16 1.07376 0.00043 0.00000 -0.01727 -0.01748 1.05629 D17 1.16226 -0.00346 0.00000 -0.08326 -0.08272 1.07954 D18 -1.07148 -0.00100 0.00000 -0.01071 -0.01086 -1.08234 D19 -3.09464 -0.00101 0.00000 -0.03320 -0.03343 -3.12807 D20 -0.95541 -0.00017 0.00000 -0.00509 -0.00514 -0.96056 D21 -3.09380 0.00029 0.00000 0.00644 0.00627 -3.08754 D22 1.15827 0.00045 0.00000 0.00523 0.00511 1.16338 D23 1.07425 -0.00014 0.00000 0.00584 0.00606 1.08031 D24 -1.06414 0.00032 0.00000 0.01737 0.01747 -1.04667 D25 -3.09525 0.00047 0.00000 0.01616 0.01631 -3.07894 D26 -3.10865 -0.00081 0.00000 -0.01121 -0.01109 -3.11974 D27 1.03614 -0.00034 0.00000 0.00032 0.00032 1.03646 D28 -0.99497 -0.00019 0.00000 -0.00089 -0.00084 -0.99581 D29 0.98925 0.00083 0.00000 0.00821 0.00824 0.99749 D30 -2.15223 0.00089 0.00000 0.00595 0.00597 -2.14625 D31 3.12895 -0.00028 0.00000 -0.00515 -0.00522 3.12372 D32 -0.01253 -0.00022 0.00000 -0.00741 -0.00749 -0.02002 D33 -1.00654 -0.00103 0.00000 -0.00736 -0.00741 -1.01395 D34 2.13517 -0.00098 0.00000 -0.00962 -0.00967 2.12550 D35 -0.93831 -0.00086 0.00000 -0.00926 -0.00922 -0.94753 D36 3.11111 0.00159 0.00000 0.06330 0.06265 -3.10942 D37 1.08488 -0.00085 0.00000 0.01322 0.01335 1.09823 D38 -3.09679 -0.00044 0.00000 -0.00518 -0.00507 -3.10186 D39 0.95263 0.00202 0.00000 0.06737 0.06680 1.01943 D40 -1.07360 -0.00043 0.00000 0.01729 0.01750 -1.05611 D41 1.07160 0.00100 0.00000 0.01074 0.01088 1.08248 D42 -1.16217 0.00346 0.00000 0.08329 0.08275 -1.07942 D43 3.09478 0.00101 0.00000 0.03322 0.03345 3.12824 D44 3.09424 -0.00030 0.00000 -0.00655 -0.00638 3.08786 D45 -1.15782 -0.00045 0.00000 -0.00534 -0.00521 -1.16304 D46 0.95575 0.00017 0.00000 0.00503 0.00508 0.96084 D47 1.06451 -0.00032 0.00000 -0.01744 -0.01754 1.04697 D48 3.09563 -0.00047 0.00000 -0.01623 -0.01638 3.07926 D49 -1.07398 0.00015 0.00000 -0.00585 -0.00608 -1.08006 D50 -1.03574 0.00034 0.00000 -0.00040 -0.00040 -1.03614 D51 0.99538 0.00019 0.00000 0.00081 0.00076 0.99614 D52 3.10896 0.00081 0.00000 0.01118 0.01106 3.12001 D53 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D54 2.21203 -0.00401 0.00000 -0.07950 -0.07916 2.13287 D55 -2.09640 -0.00267 0.00000 -0.04277 -0.04264 -2.13903 D56 -2.21228 0.00401 0.00000 0.07948 0.07913 -2.13315 D57 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D58 1.97462 0.00134 0.00000 0.03674 0.03652 2.01114 D59 2.09612 0.00267 0.00000 0.04275 0.04262 2.13874 D60 -1.97493 -0.00134 0.00000 -0.03673 -0.03651 -2.01144 D61 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D62 1.81315 0.00154 0.00000 0.03111 0.03122 1.84437 D63 -2.35883 0.00077 0.00000 0.02815 0.02891 -2.32992 D64 -0.25969 0.00074 0.00000 0.01464 0.01437 -0.24532 D65 -1.81292 -0.00154 0.00000 -0.03111 -0.03122 -1.84414 D66 0.25997 -0.00074 0.00000 -0.01465 -0.01438 0.24559 D67 2.35914 -0.00077 0.00000 -0.02818 -0.02894 2.33020 D68 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D69 2.13324 -0.00109 0.00000 -0.01915 -0.01914 2.11410 D70 -2.10301 0.00000 0.00000 -0.00339 -0.00333 -2.10634 D71 -2.13375 0.00109 0.00000 0.01919 0.01918 -2.11457 D72 -0.00031 0.00000 0.00000 0.00004 0.00004 -0.00028 D73 2.04662 0.00109 0.00000 0.01580 0.01585 2.06247 D74 2.10249 0.00000 0.00000 0.00344 0.00338 2.10587 D75 -2.04726 -0.00109 0.00000 -0.01571 -0.01576 -2.06302 D76 -0.00033 0.00000 0.00000 0.00005 0.00005 -0.00028 D77 0.42649 0.00031 0.00000 -0.01730 -0.01714 0.40935 D78 2.42549 0.00414 0.00000 0.02277 0.02318 2.44867 D79 -1.64343 -0.00378 0.00000 -0.04776 -0.04793 -1.69136 D80 -0.42661 -0.00031 0.00000 0.01731 0.01715 -0.40946 D81 -2.42562 -0.00414 0.00000 -0.02277 -0.02317 -2.44879 D82 1.64326 0.00378 0.00000 0.04780 0.04797 1.69123 Item Value Threshold Converged? Maximum Force 0.014021 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176845 0.001800 NO RMS Displacement 0.031895 0.001200 NO Predicted change in Energy=-4.141716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622145 -0.668067 1.485321 2 6 0 0.729490 -1.291136 0.110268 3 6 0 0.729440 1.291085 0.110463 4 6 0 0.622074 0.667809 1.485421 5 1 0 0.554836 -1.290593 2.373291 6 1 0 0.554692 1.290194 2.373484 7 6 0 -0.435227 -0.775077 -0.769031 8 1 0 -0.349868 -1.193903 -1.777650 9 6 0 -0.435182 0.775097 -0.769002 10 1 0 -0.349655 1.193980 -1.777581 11 1 0 0.708503 2.383622 0.145884 12 1 0 0.708643 -2.383680 0.145550 13 6 0 2.041565 0.777085 -0.551483 14 1 0 2.119844 1.169732 -1.573702 15 1 0 2.903121 1.169634 -0.001187 16 6 0 2.041512 -0.776975 -0.551749 17 1 0 2.119483 -1.169269 -1.574129 18 1 0 2.903188 -1.169787 -0.001831 19 8 0 -1.734655 -1.148680 -0.285765 20 8 0 -1.734667 1.148747 -0.285932 21 6 0 -2.343202 0.000081 0.290488 22 1 0 -3.401240 0.000069 0.017077 23 1 0 -2.200428 0.000150 1.375565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513443 0.000000 3 C 2.395835 2.582221 0.000000 4 C 1.335876 2.395840 1.513443 0.000000 5 H 1.086536 2.269753 3.437432 2.151319 0.000000 6 H 2.151319 3.437437 2.269758 1.086536 2.580787 7 C 2.492306 1.547918 2.529621 2.877908 3.334692 8 H 3.445039 2.176856 3.302278 3.880499 4.249489 9 C 2.877956 2.529604 1.547917 2.492332 3.888600 10 H 3.880482 3.302170 2.176829 3.445039 4.921478 11 H 3.333820 3.674991 1.093312 2.178496 4.299397 12 H 2.178485 1.093312 3.674991 3.333817 2.486228 13 C 2.872593 2.537123 1.556933 2.485130 3.878139 14 H 3.870172 3.290093 2.187319 3.442887 4.907260 15 H 3.284769 3.285192 2.179933 2.768575 4.147928 16 C 2.485180 1.556929 2.537110 2.872675 3.321125 17 H 3.442885 2.187264 3.289895 3.870133 4.247937 18 H 2.768845 2.179966 3.285374 3.285142 3.342239 19 O 2.987012 2.499830 3.490160 3.462789 3.511765 20 O 3.463050 3.490283 2.499843 2.987176 4.273602 21 C 3.266088 3.337838 3.337698 3.265974 3.795067 22 H 4.334717 4.328837 4.328737 4.334624 4.782059 23 H 2.902668 3.442793 3.442546 2.902474 3.202024 6 7 8 9 10 6 H 0.000000 7 C 3.888533 0.000000 8 H 4.921472 1.095452 0.000000 9 C 3.334725 1.550173 2.213958 0.000000 10 H 4.249523 2.213974 2.387882 1.095450 0.000000 11 H 2.486252 3.481748 4.197477 2.175404 2.496931 12 H 4.299389 2.175431 2.496941 3.481754 4.197389 13 C 3.321070 2.931046 3.332751 2.486281 2.719384 14 H 4.247881 3.310312 3.424594 2.707663 2.478020 15 H 3.341964 3.939042 4.395915 3.448111 3.706309 16 C 3.878249 2.486252 2.719441 2.930893 3.332417 17 H 4.907258 2.707417 2.477845 3.309849 3.423883 18 H 4.148381 3.448101 3.706276 3.939014 4.395642 19 O 4.273269 1.435841 2.036026 2.371301 3.103514 20 O 3.511932 2.371293 3.103370 1.435839 2.036007 21 C 3.794872 2.315992 3.110655 2.315968 3.110712 22 H 4.781890 3.164815 3.735973 3.164821 3.736093 23 H 3.201678 2.883784 3.846181 2.883714 3.846157 11 12 13 14 15 11 H 0.000000 12 H 4.767302 0.000000 13 C 2.200986 3.500424 0.000000 14 H 2.534243 4.192142 1.097830 0.000000 15 H 2.512319 4.178912 1.095080 1.756794 0.000000 16 C 3.500426 2.200969 1.554060 2.200044 2.198812 17 H 4.191938 2.534276 2.200039 2.339001 2.925526 18 H 4.179136 2.512227 2.198823 2.925364 2.339421 19 O 4.316539 2.771455 4.247236 4.678780 5.192739 20 O 2.771365 4.316710 3.803759 4.063995 4.646569 21 C 3.874930 3.875188 4.531979 4.976150 5.383014 22 H 4.752673 4.752884 5.527309 5.863537 6.411957 23 H 3.956632 3.957055 4.723521 5.360117 5.413812 16 17 18 19 20 16 C 0.000000 17 H 1.097832 0.000000 18 H 1.095078 1.756791 0.000000 19 O 3.803729 4.063826 4.646574 0.000000 20 O 4.247187 4.678368 5.192881 2.297427 0.000000 21 C 4.531986 4.975915 5.383182 1.421988 1.421973 22 H 5.527288 5.863247 6.412077 2.046667 2.046641 23 H 4.723613 5.360025 5.414136 2.072866 2.072868 21 22 23 21 C 0.000000 22 H 1.092794 0.000000 23 H 1.094431 1.813130 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 -0.631334 0.668072 1.479293 2 6 0 -0.730718 1.291121 0.103633 3 6 0 -0.730606 -1.291100 0.103861 4 6 0 -0.631231 -0.667804 1.479410 5 1 0 -0.569192 1.290611 2.367631 6 1 0 -0.568986 -1.290177 2.367858 7 6 0 0.439092 0.775079 -0.768890 8 1 0 0.359574 1.193890 -1.777992 9 6 0 0.439085 -0.775095 -0.768841 10 1 0 0.359419 -1.193993 -1.777894 11 1 0 -0.709848 -2.383637 0.139417 12 1 0 -0.710102 2.383666 0.139021 13 6 0 -2.038882 -0.777140 -0.565691 14 1 0 -2.111222 -1.169802 -1.588341 15 1 0 -2.903606 -1.169704 -0.020396 16 6 0 -2.038865 0.776919 -0.565976 17 1 0 -2.110914 1.169199 -1.588797 18 1 0 -2.903725 1.169718 -0.021071 19 8 0 1.735687 1.148720 -0.278100 20 8 0 1.735756 -1.148707 -0.278237 21 6 0 2.340909 -0.000020 0.301687 22 1 0 3.400515 0.000015 0.034418 23 1 0 2.191844 -0.000078 1.385919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391095 1.1590941 1.0567620 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1563208538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000008 0.003056 -0.000011 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293413 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043174 -0.003891775 -0.001283110 2 6 0.000126727 -0.000416972 0.000888692 3 6 0.000125344 0.000416789 0.000886878 4 6 -0.000042254 0.003891215 -0.001282142 5 1 -0.000091445 0.001082573 0.000859756 6 1 -0.000089840 -0.001082469 0.000859288 7 6 -0.005337994 -0.002319621 0.001606032 8 1 0.001185138 0.000410391 -0.000777926 9 6 -0.005338540 0.002322536 0.001603885 10 1 0.001183917 -0.000412590 -0.000779166 11 1 0.000086197 0.000379067 -0.000026177 12 1 0.000083700 -0.000378967 -0.000027913 13 6 0.000736925 0.001052517 -0.000618981 14 1 -0.000557586 -0.000228131 0.000032793 15 1 -0.000690311 -0.000214731 0.000185652 16 6 0.000736814 -0.001052895 -0.000623387 17 1 -0.000553973 0.000228806 0.000033440 18 1 -0.000690300 0.000214754 0.000188087 19 8 0.003070521 0.005465895 0.001075148 20 8 0.003073079 -0.005461792 0.001075969 21 6 0.007245402 -0.000004101 -0.008435553 22 1 -0.002180228 -0.000000522 0.002026144 23 1 -0.002038123 0.000000023 0.002532589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435553 RMS 0.002242033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038239 RMS 0.000915080 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3533D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15456 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23435 0.24217 Eigenvalues --- 0.25527 0.25744 0.27030 0.27415 0.28049 Eigenvalues --- 0.30101 0.31994 0.32903 0.32976 0.33018 Eigenvalues --- 0.33184 0.33194 0.33359 0.33381 0.33848 Eigenvalues --- 0.34376 0.34768 0.35898 0.36216 0.36250 Eigenvalues --- 0.38956 0.39033 0.51774 RFO step: Lambda=-5.06541300D-04 EMin= 3.65856069D-03 Quartic linear search produced a step of 0.17026. Iteration 1 RMS(Cart)= 0.00720403 RMS(Int)= 0.00008161 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00006300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 -0.00048 -0.00031 -0.00169 -0.00202 2.85797 R2 2.52444 0.00257 -0.00177 0.00622 0.00439 2.52883 R3 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R4 2.92514 -0.00014 -0.00172 0.00077 -0.00093 2.92421 R5 2.06606 0.00038 -0.00446 0.00411 -0.00034 2.06572 R6 2.94217 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R7 2.85999 -0.00048 -0.00031 -0.00169 -0.00202 2.85797 R8 2.92514 -0.00014 -0.00173 0.00078 -0.00093 2.92421 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.94218 -0.00008 0.00079 -0.00105 -0.00026 2.94192 R11 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07010 0.00065 -0.00342 0.00444 0.00101 2.07112 R13 2.92940 0.00010 -0.00276 0.00522 0.00247 2.93187 R14 2.71335 -0.00504 -0.00264 -0.01307 -0.01572 2.69762 R15 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R16 2.71334 -0.00504 -0.00264 -0.01306 -0.01572 2.69762 R17 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R18 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R19 2.93675 0.00115 0.00242 0.00265 0.00507 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07348 R21 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R22 2.68717 -0.00399 -0.00579 -0.00937 -0.01511 2.67205 R23 2.68714 -0.00398 -0.00579 -0.00936 -0.01510 2.67204 R24 2.06508 0.00160 -0.00173 0.00661 0.00487 2.06995 R25 2.06817 0.00225 -0.00147 0.00868 0.00722 2.07539 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.10719 0.00143 0.00515 0.00591 0.01106 2.11825 A3 2.18081 -0.00141 -0.00414 -0.00870 -0.01285 2.16797 A4 1.90232 -0.00003 0.00017 -0.00152 -0.00134 1.90099 A5 1.96138 -0.00001 0.00048 0.00274 0.00319 1.96457 A6 1.88614 0.00029 0.00235 0.00012 0.00246 1.88859 A7 1.91467 0.00035 -0.00214 0.00407 0.00191 1.91658 A8 1.85714 -0.00084 0.00115 -0.00786 -0.00674 1.85039 A9 1.93885 0.00019 -0.00184 0.00176 -0.00008 1.93876 A10 1.90235 -0.00003 0.00016 -0.00151 -0.00133 1.90102 A11 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96458 A12 1.88608 0.00029 0.00236 0.00012 0.00247 1.88855 A13 1.91464 0.00035 -0.00214 0.00410 0.00194 1.91658 A14 1.85716 -0.00084 0.00114 -0.00788 -0.00676 1.85041 A15 1.93887 0.00019 -0.00184 0.00174 -0.00010 1.93877 A16 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A17 2.18081 -0.00141 -0.00414 -0.00870 -0.01285 2.16796 A18 2.10720 0.00143 0.00515 0.00591 0.01105 2.11825 A19 1.91445 -0.00037 -0.00700 0.00026 -0.00701 1.90744 A20 1.91066 0.00037 -0.00060 0.00248 0.00186 1.91252 A21 1.98561 0.00005 0.00621 -0.00601 0.00019 1.98580 A22 1.96313 -0.00019 -0.00527 -0.00185 -0.00735 1.95578 A23 1.85556 0.00078 0.00718 0.00756 0.01488 1.87044 A24 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83171 A25 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A26 1.91442 -0.00037 -0.00699 0.00028 -0.00699 1.90742 A27 1.98563 0.00005 0.00620 -0.00600 0.00020 1.98582 A28 1.96316 -0.00019 -0.00527 -0.00186 -0.00737 1.95578 A29 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83171 A30 1.85554 0.00078 0.00718 0.00756 0.01489 1.87043 A31 1.91548 -0.00019 -0.00180 -0.00207 -0.00388 1.91159 A32 1.90821 -0.00025 0.00029 -0.00366 -0.00335 1.90486 A33 1.90729 0.00017 -0.00184 0.00314 0.00129 1.90859 A34 1.85834 0.00031 0.00088 0.00500 0.00586 1.86420 A35 1.93639 -0.00003 0.00034 -0.00148 -0.00116 1.93523 A36 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A37 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A38 1.91540 -0.00019 -0.00180 -0.00204 -0.00385 1.91156 A39 1.90827 -0.00025 0.00029 -0.00367 -0.00337 1.90490 A40 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A41 1.93756 -0.00001 0.00221 -0.00105 0.00115 1.93871 A42 1.85834 0.00031 0.00088 0.00499 0.00586 1.86420 A43 1.88966 0.00053 -0.00179 0.00364 0.00191 1.89157 A44 1.88965 0.00053 -0.00179 0.00364 0.00191 1.89156 A45 1.88091 0.00033 0.00446 -0.00021 0.00417 1.88508 A46 1.88909 0.00062 0.00280 0.00624 0.00885 1.89794 A47 1.92410 0.00046 0.00149 0.00393 0.00533 1.92943 A48 1.88907 0.00063 0.00280 0.00625 0.00886 1.89793 A49 1.92412 0.00046 0.00148 0.00394 0.00533 1.92945 A50 1.95450 -0.00240 -0.01200 -0.01941 -0.03140 1.92311 D1 -0.99745 0.00044 -0.00135 0.00396 0.00262 -0.99483 D2 -3.12370 0.00003 0.00094 -0.00194 -0.00098 -3.12468 D3 1.01397 -0.00041 0.00132 -0.00604 -0.00472 1.00925 D4 2.14624 0.00042 -0.00101 0.00287 0.00185 2.14809 D5 0.01999 0.00000 0.00127 -0.00304 -0.00175 0.01824 D6 -2.12553 -0.00043 0.00165 -0.00714 -0.00548 -2.13102 D7 -0.00006 0.00000 -0.00004 0.00011 0.00007 0.00001 D8 -3.13940 -0.00003 0.00037 -0.00118 -0.00082 -3.14022 D9 3.13933 0.00003 -0.00039 0.00128 0.00090 3.14023 D10 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D11 3.10959 -0.00043 -0.01067 -0.00467 -0.01522 3.09437 D12 0.94771 -0.00020 0.00156 -0.00419 -0.00263 0.94507 D13 -1.09803 0.00033 -0.00228 0.00121 -0.00108 -1.09911 D14 -1.01928 -0.00024 -0.01137 0.00038 -0.01088 -1.03016 D15 3.10202 0.00000 0.00087 0.00086 0.00171 3.10373 D16 1.05629 0.00053 -0.00298 0.00626 0.00326 1.05955 D17 1.07954 -0.00031 -0.01408 0.00011 -0.01388 1.06567 D18 -1.08234 -0.00008 -0.00185 0.00059 -0.00129 -1.08363 D19 -3.12807 0.00046 -0.00569 0.00599 0.00026 -3.12781 D20 -0.96056 0.00027 -0.00088 0.00550 0.00462 -0.95594 D21 -3.08754 0.00032 0.00107 0.00663 0.00767 -3.07987 D22 1.16338 0.00020 0.00087 0.00388 0.00473 1.16811 D23 1.08031 -0.00006 0.00103 -0.00026 0.00081 1.08112 D24 -1.04667 0.00000 0.00297 0.00087 0.00386 -1.04281 D25 -3.07894 -0.00012 0.00278 -0.00188 0.00092 -3.07802 D26 -3.11974 -0.00004 -0.00189 0.00085 -0.00101 -3.12075 D27 1.03646 0.00001 0.00005 0.00198 0.00203 1.03850 D28 -0.99581 -0.00011 -0.00014 -0.00077 -0.00091 -0.99671 D29 0.99749 -0.00044 0.00140 -0.00410 -0.00270 0.99478 D30 -2.14625 -0.00042 0.00102 -0.00290 -0.00188 -2.14813 D31 3.12372 -0.00003 -0.00089 0.00184 0.00093 3.12465 D32 -0.02002 0.00000 -0.00127 0.00304 0.00175 -0.01826 D33 -1.01395 0.00041 -0.00126 0.00592 0.00465 -1.00930 D34 2.12550 0.00043 -0.00165 0.00712 0.00547 2.13097 D35 -0.94753 0.00020 -0.00157 0.00414 0.00258 -0.94495 D36 -3.10942 0.00044 0.01067 0.00464 0.01518 -3.09424 D37 1.09823 -0.00033 0.00227 -0.00127 0.00102 1.09925 D38 -3.10186 0.00000 -0.00086 -0.00093 -0.00177 -3.10363 D39 1.01943 0.00024 0.01137 -0.00043 0.01084 1.03026 D40 -1.05611 -0.00053 0.00298 -0.00633 -0.00332 -1.05943 D41 1.08248 0.00008 0.00185 -0.00064 0.00124 1.08372 D42 -1.07942 0.00031 0.01409 -0.00014 0.01385 -1.06557 D43 3.12824 -0.00046 0.00570 -0.00605 -0.00031 3.12792 D44 3.08786 -0.00032 -0.00109 -0.00676 -0.00781 3.08005 D45 -1.16304 -0.00020 -0.00089 -0.00401 -0.00488 -1.16792 D46 0.96084 -0.00027 0.00087 -0.00562 -0.00475 0.95609 D47 1.04697 0.00000 -0.00299 -0.00100 -0.00401 1.04297 D48 3.07926 0.00012 -0.00279 0.00174 -0.00107 3.07819 D49 -1.08006 0.00006 -0.00103 0.00013 -0.00094 -1.08100 D50 -1.03614 -0.00001 -0.00007 -0.00212 -0.00219 -1.03834 D51 0.99614 0.00010 0.00013 0.00062 0.00074 0.99688 D52 3.12001 0.00004 0.00188 -0.00098 0.00087 3.12088 D53 -0.00013 0.00000 0.00000 0.00006 0.00005 -0.00008 D54 2.13287 -0.00034 -0.01348 0.00090 -0.01250 2.12037 D55 -2.13903 0.00012 -0.00726 0.00743 0.00019 -2.13884 D56 -2.13315 0.00034 0.01347 -0.00080 0.01261 -2.12054 D57 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00009 D58 2.01114 0.00045 0.00622 0.00657 0.01274 2.02388 D59 2.13874 -0.00012 0.00726 -0.00732 -0.00009 2.13865 D60 -2.01144 -0.00045 -0.00622 -0.00647 -0.01264 -2.02409 D61 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D62 1.84437 0.00018 0.00532 -0.00001 0.00532 1.84969 D63 -2.32992 0.00029 0.00492 0.00189 0.00696 -2.32296 D64 -0.24532 0.00013 0.00245 0.00207 0.00446 -0.24086 D65 -1.84414 -0.00018 -0.00532 -0.00006 -0.00539 -1.84952 D66 0.24559 -0.00013 -0.00245 -0.00215 -0.00455 0.24104 D67 2.33020 -0.00029 -0.00493 -0.00199 -0.00706 2.32314 D68 -0.00019 0.00000 0.00000 0.00009 0.00009 -0.00010 D69 2.11410 -0.00015 -0.00326 -0.00134 -0.00459 2.10951 D70 -2.10634 0.00021 -0.00057 0.00327 0.00272 -2.10363 D71 -2.11457 0.00015 0.00327 0.00156 0.00482 -2.10975 D72 -0.00028 0.00000 0.00001 0.00013 0.00013 -0.00014 D73 2.06247 0.00036 0.00270 0.00473 0.00744 2.06991 D74 2.10587 -0.00021 0.00058 -0.00307 -0.00250 2.10337 D75 -2.06302 -0.00035 -0.00268 -0.00450 -0.00719 -2.07021 D76 -0.00028 0.00000 0.00001 0.00011 0.00012 -0.00016 D77 0.40935 -0.00005 -0.00292 -0.00339 -0.00629 0.40305 D78 2.44867 0.00119 0.00395 0.00713 0.01119 2.45986 D79 -1.69136 -0.00108 -0.00816 -0.01037 -0.01859 -1.70994 D80 -0.40946 0.00005 0.00292 0.00342 0.00633 -0.40313 D81 -2.44879 -0.00119 -0.00395 -0.00709 -0.01115 -2.45995 D82 1.69123 0.00108 0.00817 0.01039 0.01862 1.70985 Item Value Threshold Converged? Maximum Force 0.005038 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029387 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-3.566441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622111 -0.669228 1.486585 2 6 0 0.729206 -1.294324 0.113613 3 6 0 0.729187 1.294285 0.113813 4 6 0 0.622107 0.668972 1.486690 5 1 0 0.553427 -1.280650 2.382971 6 1 0 0.553420 1.280252 2.383173 7 6 0 -0.433587 -0.775702 -0.765857 8 1 0 -0.334317 -1.187251 -1.776779 9 6 0 -0.433555 0.775777 -0.765792 10 1 0 -0.334176 1.187409 -1.776668 11 1 0 0.709389 2.386707 0.147808 12 1 0 0.709441 -2.386751 0.147443 13 6 0 2.036945 0.778419 -0.554965 14 1 0 2.104746 1.169623 -1.577848 15 1 0 2.898461 1.171618 -0.008235 16 6 0 2.036915 -0.778324 -0.555163 17 1 0 2.104552 -1.169261 -1.578159 18 1 0 2.898500 -1.171704 -0.008670 19 8 0 -1.726654 -1.143949 -0.286080 20 8 0 -1.726661 1.144030 -0.286130 21 6 0 -2.334286 0.000055 0.280845 22 1 0 -3.397855 0.000051 0.018810 23 1 0 -2.212907 0.000067 1.372366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512372 0.000000 3 C 2.398198 2.588609 0.000000 4 C 1.338200 2.398196 1.512374 0.000000 5 H 1.087226 2.276197 3.436606 2.146873 0.000000 6 H 2.146873 3.436604 2.276200 1.087227 2.560903 7 C 2.489846 1.547425 2.531938 2.876725 3.338306 8 H 3.439862 2.171664 3.295967 3.874344 4.254449 9 C 2.876747 2.531932 1.547425 2.489881 3.888153 10 H 3.874327 3.295897 2.171654 3.439879 4.917495 11 H 3.337467 3.681243 1.093130 2.179642 4.297649 12 H 2.179636 1.093130 3.681243 3.337462 2.499076 13 C 2.874955 2.540362 1.556796 2.486384 3.882275 14 H 3.869151 3.290012 2.183900 3.440969 4.909024 15 H 3.287092 3.286546 2.176165 2.769340 4.150985 16 C 2.486424 1.556797 2.540352 2.874980 3.329519 17 H 3.440977 2.183875 3.289903 3.869114 4.255461 18 H 2.769515 2.176195 3.286643 3.287271 3.351295 19 O 2.980671 2.492712 3.483684 3.456310 3.513016 20 O 3.456466 3.483769 2.492734 2.980820 4.266377 21 C 3.262213 3.329920 3.329835 3.262173 3.794473 22 H 4.331562 4.326318 4.326262 4.331539 4.779339 23 H 2.915190 3.451947 3.451793 2.915101 3.211567 6 7 8 9 10 6 H 0.000000 7 C 3.888126 0.000000 8 H 4.917504 1.095988 0.000000 9 C 3.338352 1.551479 2.210299 0.000000 10 H 4.254494 2.210300 2.374660 1.095987 0.000000 11 H 2.499085 3.484539 4.191245 2.176254 2.496188 12 H 4.297644 2.176261 2.496170 3.484540 4.191177 13 C 3.329466 2.926311 3.313544 2.479481 2.698527 14 H 4.255413 3.299508 3.397566 2.693978 2.447077 15 H 3.351098 3.933013 4.375256 3.439900 3.684772 16 C 3.882307 2.479472 2.698575 2.926228 3.313345 17 H 4.909000 2.693859 2.447010 3.299257 3.397160 18 H 4.151193 3.439906 3.684773 3.933002 4.375091 19 O 4.266192 1.427520 2.040260 2.363806 3.097754 20 O 3.513190 2.363800 3.097665 1.427519 2.040245 21 C 3.794408 2.304353 3.105381 2.304338 3.105417 22 H 4.779299 3.162970 3.744208 3.162978 3.744288 23 H 3.211412 2.887871 3.854341 2.887827 3.854326 11 12 13 14 15 11 H 0.000000 12 H 4.773459 0.000000 13 C 2.200657 3.503420 0.000000 14 H 2.531048 4.191814 1.097236 0.000000 15 H 2.508552 4.180674 1.093494 1.758884 0.000000 16 C 3.503415 2.200655 1.556743 2.201132 2.200832 17 H 4.191701 2.531071 2.201126 2.338885 2.928253 18 H 4.180788 2.508524 2.200840 2.928170 2.343322 19 O 4.311392 2.768945 4.234676 4.658423 5.179840 20 O 2.768914 4.311496 3.790868 4.043373 4.633545 21 C 3.870112 3.870260 4.517975 4.952538 5.370081 22 H 4.752075 4.752184 5.520157 5.847720 6.404444 23 H 3.966788 3.967046 4.730929 5.358522 5.422608 16 17 18 19 20 16 C 0.000000 17 H 1.097237 0.000000 18 H 1.093495 1.758879 0.000000 19 O 3.790849 4.043297 4.633548 0.000000 20 O 4.234658 4.658203 5.179935 2.287980 0.000000 21 C 4.517984 4.952422 5.370185 1.413990 1.413983 22 H 5.520148 5.847571 6.404518 2.048074 2.048064 23 H 4.730988 5.358487 5.422803 2.072597 2.072606 21 22 23 21 C 0.000000 22 H 1.095373 0.000000 23 H 1.098249 1.798949 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 -0.629865 0.669213 1.480647 2 6 0 -0.728936 1.294314 0.107074 3 6 0 -0.728872 -1.294295 0.107261 4 6 0 -0.629838 -0.668987 1.480745 5 1 0 -0.566438 1.280631 2.377422 6 1 0 -0.566385 -1.280271 2.377610 7 6 0 0.438992 0.775718 -0.765580 8 1 0 0.345631 1.187271 -1.777063 9 6 0 0.438987 -0.775760 -0.765523 10 1 0 0.345532 -1.187389 -1.776966 11 1 0 -0.709253 -2.386717 0.141366 12 1 0 -0.709389 2.386742 0.141026 13 6 0 -2.032704 -0.778449 -0.569155 14 1 0 -2.094511 -1.169648 -1.592419 15 1 0 -2.897397 -1.171666 -0.027477 16 6 0 -2.032701 0.778294 -0.569343 17 1 0 -2.094359 1.169236 -1.592716 18 1 0 -2.897475 1.171656 -0.027899 19 8 0 1.729223 1.143986 -0.278243 20 8 0 1.729272 -1.143993 -0.278306 21 6 0 2.333548 -0.000010 0.292221 22 1 0 3.398632 0.000014 0.036413 23 1 0 2.205785 -0.000030 1.383013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387957 1.1641825 1.0614377 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1294440672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000122 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670254 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157236 -0.001027837 -0.000227287 2 6 0.000287949 0.000621269 0.000758034 3 6 0.000289717 -0.000620992 0.000758427 4 6 0.000150682 0.001028330 -0.000227683 5 1 -0.000026773 0.000410144 -0.000180492 6 1 -0.000027151 -0.000409977 -0.000180748 7 6 -0.001293615 -0.001189340 0.000413527 8 1 -0.000100340 -0.000152436 -0.000571125 9 6 -0.001294292 0.001188964 0.000412642 10 1 -0.000100195 0.000152386 -0.000571085 11 1 -0.000008205 0.000483383 0.000035274 12 1 -0.000008809 -0.000483472 0.000034644 13 6 -0.000022601 -0.000311221 -0.000027706 14 1 0.000016247 -0.000057091 -0.000164674 15 1 0.000459222 -0.000082864 0.000173861 16 6 -0.000022736 0.000310499 -0.000028910 17 1 0.000017430 0.000057044 -0.000164569 18 1 0.000457562 0.000083147 0.000175284 19 8 0.001062700 0.000984936 -0.000142886 20 8 0.001064178 -0.000983654 -0.000140940 21 6 -0.000242759 -0.000002053 -0.000772987 22 1 -0.000703642 0.000000105 -0.000118744 23 1 -0.000111807 0.000000728 0.000758144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294292 RMS 0.000527613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837218 RMS 0.000254511 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5792D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09077 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14939 0.16000 Eigenvalues --- 0.16847 0.18518 0.20506 0.23416 0.24225 Eigenvalues --- 0.25537 0.25597 0.27290 0.27649 0.28064 Eigenvalues --- 0.30085 0.32571 0.32903 0.33018 0.33092 Eigenvalues --- 0.33182 0.33194 0.33357 0.33381 0.33847 Eigenvalues --- 0.34073 0.35489 0.35891 0.36216 0.36477 Eigenvalues --- 0.37856 0.39045 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21127405D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07371 -0.07371 Iteration 1 RMS(Cart)= 0.00577260 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00049 0.00082 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R5 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R6 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R13 2.93187 0.00063 0.00018 0.00270 0.00288 2.93475 R14 2.69762 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R15 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R16 2.69762 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R23 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R24 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00082 0.00182 0.00263 2.12088 A3 2.16797 -0.00028 -0.00095 -0.00191 -0.00286 2.16511 A4 1.90099 0.00010 -0.00010 0.00043 0.00033 1.90132 A5 1.96457 0.00001 0.00024 -0.00035 -0.00012 1.96445 A6 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88819 A7 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A8 1.85039 0.00011 -0.00050 0.00116 0.00066 1.85105 A9 1.93876 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A10 1.90102 0.00010 -0.00010 0.00040 0.00031 1.90133 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88855 -0.00017 0.00018 -0.00056 -0.00037 1.88817 A13 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A14 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85105 A15 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00095 -0.00191 -0.00286 2.16511 A18 2.11825 0.00021 0.00081 0.00181 0.00263 2.12087 A19 1.90744 0.00001 -0.00052 0.00030 -0.00022 1.90722 A20 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A21 1.98580 0.00044 0.00001 0.00319 0.00321 1.98901 A22 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A23 1.87044 -0.00010 0.00110 -0.00094 0.00016 1.87060 A24 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A25 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A26 1.90742 0.00001 -0.00052 0.00031 -0.00022 1.90721 A27 1.98582 0.00044 0.00001 0.00319 0.00321 1.98903 A28 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A29 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A30 1.87043 -0.00010 0.00110 -0.00094 0.00016 1.87059 A31 1.91159 0.00001 -0.00029 0.00044 0.00015 1.91175 A32 1.90486 0.00016 -0.00025 0.00209 0.00184 1.90670 A33 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A34 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A35 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A36 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A37 1.90860 0.00005 0.00009 -0.00004 0.00006 1.90865 A38 1.91156 0.00001 -0.00028 0.00046 0.00017 1.91173 A39 1.90490 0.00016 -0.00025 0.00207 0.00182 1.90672 A40 1.93522 -0.00003 -0.00009 -0.00094 -0.00103 1.93419 A41 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A42 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A43 1.89157 0.00062 0.00014 0.00440 0.00451 1.89607 A44 1.89156 0.00062 0.00014 0.00440 0.00451 1.89607 A45 1.88508 -0.00062 0.00031 -0.00111 -0.00084 1.88424 A46 1.89794 0.00027 0.00065 0.00134 0.00199 1.89992 A47 1.92943 0.00011 0.00039 0.00008 0.00048 1.92992 A48 1.89793 0.00027 0.00065 0.00133 0.00198 1.89991 A49 1.92945 0.00011 0.00039 0.00007 0.00047 1.92993 A50 1.92311 -0.00013 -0.00231 -0.00165 -0.00396 1.91914 D1 -0.99483 -0.00008 0.00019 -0.00083 -0.00063 -0.99546 D2 -3.12468 -0.00003 -0.00007 -0.00046 -0.00053 -3.12521 D3 1.00925 0.00001 -0.00035 0.00045 0.00010 1.00935 D4 2.14809 -0.00007 0.00014 -0.00220 -0.00206 2.14604 D5 0.01824 -0.00002 -0.00013 -0.00183 -0.00195 0.01629 D6 -2.13102 0.00002 -0.00040 -0.00092 -0.00133 -2.13234 D7 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D8 -3.14022 0.00001 -0.00006 -0.00140 -0.00146 3.14151 D9 3.14023 -0.00001 0.00007 0.00137 0.00143 -3.14153 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 3.09437 -0.00006 -0.00112 -0.00123 -0.00235 3.09202 D12 0.94507 -0.00005 -0.00019 0.00023 0.00003 0.94510 D13 -1.09911 0.00010 -0.00008 -0.00013 -0.00020 -1.09931 D14 -1.03016 -0.00005 -0.00080 -0.00162 -0.00242 -1.03258 D15 3.10373 -0.00004 0.00013 -0.00016 -0.00004 3.10370 D16 1.05955 0.00012 0.00024 -0.00051 -0.00026 1.05928 D17 1.06567 0.00003 -0.00102 -0.00137 -0.00239 1.06328 D18 -1.08363 0.00004 -0.00010 0.00009 -0.00001 -1.08363 D19 -3.12781 0.00019 0.00002 -0.00026 -0.00023 -3.12805 D20 -0.95594 0.00001 0.00034 -0.00031 0.00003 -0.95591 D21 -3.07987 0.00001 0.00057 0.00059 0.00115 -3.07872 D22 1.16811 -0.00012 0.00035 -0.00145 -0.00110 1.16701 D23 1.08112 0.00010 0.00006 0.00049 0.00055 1.08167 D24 -1.04281 0.00010 0.00028 0.00139 0.00167 -1.04114 D25 -3.07802 -0.00004 0.00007 -0.00065 -0.00058 -3.07860 D26 -3.12075 0.00008 -0.00007 0.00067 0.00059 -3.12016 D27 1.03850 0.00008 0.00015 0.00157 0.00172 1.04021 D28 -0.99671 -0.00006 -0.00007 -0.00047 -0.00054 -0.99725 D29 0.99478 0.00008 -0.00020 0.00091 0.00071 0.99549 D30 -2.14813 0.00007 -0.00014 0.00222 0.00208 -2.14605 D31 3.12465 0.00003 0.00007 0.00053 0.00059 3.12525 D32 -0.01826 0.00002 0.00013 0.00184 0.00197 -0.01630 D33 -1.00930 -0.00001 0.00034 -0.00036 -0.00002 -1.00932 D34 2.13097 -0.00002 0.00040 0.00095 0.00136 2.13233 D35 -0.94495 0.00005 0.00019 -0.00027 -0.00008 -0.94503 D36 -3.09424 0.00006 0.00112 0.00119 0.00230 -3.09194 D37 1.09925 -0.00010 0.00008 0.00008 0.00014 1.09939 D38 -3.10363 0.00004 -0.00013 0.00013 0.00000 -3.10363 D39 1.03026 0.00005 0.00080 0.00159 0.00238 1.03265 D40 -1.05943 -0.00012 -0.00025 0.00048 0.00022 -1.05921 D41 1.08372 -0.00004 0.00009 -0.00012 -0.00002 1.08370 D42 -1.06557 -0.00003 0.00102 0.00134 0.00236 -1.06321 D43 3.12792 -0.00019 -0.00002 0.00023 0.00020 3.12812 D44 3.08005 -0.00001 -0.00058 -0.00067 -0.00124 3.07881 D45 -1.16792 0.00012 -0.00036 0.00136 0.00100 -1.16691 D46 0.95609 -0.00001 -0.00035 0.00025 -0.00010 0.95599 D47 1.04297 -0.00010 -0.00030 -0.00145 -0.00175 1.04122 D48 3.07819 0.00004 -0.00008 0.00058 0.00050 3.07868 D49 -1.08100 -0.00010 -0.00007 -0.00054 -0.00061 -1.08160 D50 -1.03834 -0.00008 -0.00016 -0.00163 -0.00179 -1.04013 D51 0.99688 0.00006 0.00005 0.00040 0.00045 0.99733 D52 3.12088 -0.00008 0.00006 -0.00071 -0.00065 3.12023 D53 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D54 2.12037 -0.00005 -0.00092 -0.00081 -0.00173 2.11863 D55 -2.13884 -0.00028 0.00001 -0.00279 -0.00277 -2.14162 D56 -2.12054 0.00005 0.00093 0.00085 0.00178 -2.11876 D57 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D58 2.02388 -0.00023 0.00094 -0.00196 -0.00102 2.02286 D59 2.13865 0.00028 -0.00001 0.00284 0.00283 2.14148 D60 -2.02409 0.00023 -0.00093 0.00201 0.00108 -2.02301 D61 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D62 1.84969 -0.00005 0.00039 0.00748 0.00788 1.85757 D63 -2.32296 0.00017 0.00051 0.00920 0.00973 -2.31323 D64 -0.24086 0.00007 0.00033 0.00740 0.00773 -0.23312 D65 -1.84952 0.00004 -0.00040 -0.00752 -0.00793 -1.85745 D66 0.24104 -0.00007 -0.00034 -0.00744 -0.00779 0.23325 D67 2.32314 -0.00017 -0.00052 -0.00924 -0.00977 2.31336 D68 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D69 2.10951 0.00002 -0.00034 -0.00002 -0.00036 2.10914 D70 -2.10363 -0.00009 0.00020 -0.00128 -0.00107 -2.10470 D71 -2.10975 -0.00002 0.00036 0.00011 0.00047 -2.10928 D72 -0.00014 0.00000 0.00001 0.00006 0.00007 -0.00008 D73 2.06991 -0.00011 0.00055 -0.00120 -0.00065 2.06926 D74 2.10337 0.00009 -0.00018 0.00138 0.00119 2.10456 D75 -2.07021 0.00011 -0.00053 0.00132 0.00079 -2.06942 D76 -0.00016 0.00000 0.00001 0.00007 0.00008 -0.00008 D77 0.40305 -0.00028 -0.00046 -0.01310 -0.01356 0.38949 D78 2.45986 -0.00016 0.00083 -0.01141 -0.01058 2.44928 D79 -1.70994 -0.00009 -0.00137 -0.01254 -0.01390 -1.72385 D80 -0.40313 0.00028 0.00047 0.01312 0.01359 -0.38954 D81 -2.45995 0.00016 -0.00082 0.01143 0.01060 -2.44934 D82 1.70985 0.00009 0.00137 0.01256 0.01393 1.72379 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045565 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.093277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628336 -0.669442 1.487947 2 6 0 0.731671 -1.294448 0.115719 3 6 0 0.731665 1.294414 0.115924 4 6 0 0.628309 0.669189 1.488051 5 1 0 0.560649 -1.278046 2.385790 6 1 0 0.560611 1.277651 2.385989 7 6 0 -0.435119 -0.776449 -0.761807 8 1 0 -0.336677 -1.186924 -1.774207 9 6 0 -0.435092 0.776553 -0.761723 10 1 0 -0.336568 1.187139 -1.774069 11 1 0 0.712493 2.387484 0.150426 12 1 0 0.712507 -2.387523 0.150048 13 6 0 2.038526 0.778162 -0.556323 14 1 0 2.103479 1.168331 -1.579926 15 1 0 2.902976 1.169645 -0.012016 16 6 0 2.038505 -0.778085 -0.556491 17 1 0 2.103366 -1.168036 -1.580183 18 1 0 2.902987 -1.169712 -0.012340 19 8 0 -1.727032 -1.142931 -0.282607 20 8 0 -1.727031 1.143023 -0.282586 21 6 0 -2.342584 0.000044 0.275737 22 1 0 -3.404549 0.000053 0.002077 23 1 0 -2.237019 0.000027 1.370342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588862 0.000000 4 C 1.338632 2.397884 1.511398 0.000000 5 H 1.086785 2.276562 3.434980 2.145283 0.000000 6 H 2.145283 3.434979 2.276563 1.086785 2.555698 7 C 2.490738 1.549121 2.533825 2.877953 3.339239 8 H 3.441030 2.173649 3.297118 3.875395 4.256650 9 C 2.877984 2.533828 1.549118 2.490750 3.888407 10 H 3.875394 3.297076 2.173638 3.441030 4.917983 11 H 3.337790 3.682145 1.093782 2.179189 4.296047 12 H 2.179188 1.093782 3.682145 3.337788 2.500508 13 C 2.874585 2.540713 1.557665 2.485971 3.881770 14 H 3.868501 3.289734 2.184875 3.440603 4.908358 15 H 3.287266 3.286736 2.178653 2.770336 4.150561 16 C 2.485982 1.557662 2.540714 2.874614 3.330320 17 H 3.440601 2.184860 3.289681 3.868495 4.256879 18 H 2.770410 2.178663 3.286793 3.287384 3.353999 19 O 2.984428 2.495364 3.484920 3.459284 3.517397 20 O 3.459417 3.484986 2.495378 2.984510 4.267937 21 C 3.277808 3.339514 3.339452 3.277754 3.809803 22 H 4.349735 4.335547 4.335504 4.349691 4.799836 23 H 2.944873 3.473163 3.473051 2.944782 3.239067 6 7 8 9 10 6 H 0.000000 7 C 3.888371 0.000000 8 H 4.917977 1.096875 0.000000 9 C 3.339254 1.553001 2.211346 0.000000 10 H 4.256666 2.211349 2.374063 1.096874 0.000000 11 H 2.500508 3.487069 4.193013 2.178087 2.499007 12 H 4.296045 2.178092 2.498997 3.487074 4.192970 13 C 3.330305 2.928815 3.314573 2.482132 2.700230 14 H 4.256863 3.300904 3.396959 2.695791 2.447831 15 H 3.353918 3.936031 4.376538 3.443730 3.687788 16 C 3.881806 2.482130 2.700272 2.928771 3.314449 17 H 4.908361 2.695735 2.447818 3.300768 3.396722 18 H 4.150699 3.443735 3.687803 3.936025 4.376432 19 O 4.267779 1.425827 2.039582 2.362854 3.096301 20 O 3.517488 2.362850 3.096235 1.425826 2.039573 21 C 3.809723 2.306048 3.104001 2.306038 3.104029 22 H 4.799770 3.162908 3.738441 3.162913 3.738499 23 H 3.238919 2.897554 3.861132 2.897522 3.861123 11 12 13 14 15 11 H 0.000000 12 H 4.775006 0.000000 13 C 2.201767 3.504119 0.000000 14 H 2.532843 4.191862 1.097366 0.000000 15 H 2.511521 4.180653 1.093984 1.759982 0.000000 16 C 3.504121 2.201762 1.556247 2.200040 2.199413 17 H 4.191808 2.532852 2.200041 2.336366 2.926307 18 H 4.180718 2.511500 2.199415 2.926257 2.339357 19 O 4.313076 2.772643 4.236148 4.658088 5.182489 20 O 2.772626 4.313151 3.793083 4.044322 4.637982 21 C 3.879312 3.879414 4.526800 4.957404 5.382068 22 H 4.761498 4.761572 5.526693 5.848588 6.415061 23 H 3.985945 3.986128 4.753716 5.376703 5.449630 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093984 1.759980 0.000000 19 O 3.793072 4.044290 4.637978 0.000000 20 O 4.236147 4.657971 5.182552 2.285954 0.000000 21 C 4.526812 4.957350 5.382130 1.413168 1.413164 22 H 5.526693 5.848513 6.415105 2.049761 2.049751 23 H 4.753761 5.376701 5.449749 2.073326 2.073330 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099684 1.798687 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 -0.636802 0.669399 1.480428 2 6 0 -0.731004 1.294435 0.107557 3 6 0 -0.730944 -1.294427 0.107700 4 6 0 -0.636748 -0.669233 1.480500 5 1 0 -0.575114 1.277983 2.378716 6 1 0 -0.575022 -1.277715 2.378855 7 6 0 0.441619 0.776482 -0.762186 8 1 0 0.349917 1.186979 -1.775211 9 6 0 0.441625 -0.776520 -0.762140 10 1 0 0.349858 -1.187084 -1.775130 11 1 0 -0.711979 -2.387497 0.142303 12 1 0 -0.712092 2.387510 0.142039 13 6 0 -2.033308 -0.778186 -0.573229 14 1 0 -2.091429 -1.168331 -1.597251 15 1 0 -2.901357 -1.169700 -0.034704 16 6 0 -2.033318 0.778061 -0.573360 17 1 0 -2.091364 1.168035 -1.597452 18 1 0 -2.901416 1.169657 -0.034972 19 8 0 1.730302 1.142980 -0.274379 20 8 0 1.730350 -1.142974 -0.274412 21 6 0 2.342144 0.000005 0.288027 22 1 0 3.405909 0.000024 0.021451 23 1 0 2.229287 -0.000007 1.381904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401026 1.1612076 1.0588907 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121060592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000674 -0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700926 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131997 -0.000141444 -0.000073620 2 6 0.000094136 -0.000002850 0.000340912 3 6 0.000094115 0.000003097 0.000341464 4 6 -0.000128989 0.000141784 -0.000073413 5 1 0.000002878 0.000024394 -0.000076486 6 1 0.000002870 -0.000024476 -0.000076566 7 6 -0.000248600 -0.000265997 -0.000242638 8 1 -0.000013943 -0.000034224 -0.000067438 9 6 -0.000249276 0.000265337 -0.000244049 10 1 -0.000014374 0.000033895 -0.000067873 11 1 0.000005030 0.000090554 -0.000029259 12 1 0.000004624 -0.000090574 -0.000029284 13 6 -0.000250759 -0.000135755 -0.000057057 14 1 0.000037710 0.000047189 -0.000024049 15 1 0.000018939 0.000070455 0.000043976 16 6 -0.000250184 0.000135754 -0.000057895 17 1 0.000038458 -0.000046684 -0.000024081 18 1 0.000018553 -0.000070485 0.000044533 19 8 0.000524050 -0.000193089 0.000159896 20 8 0.000525336 0.000194056 0.000160872 21 6 -0.000249022 -0.000000872 0.000264748 22 1 0.000059997 -0.000000212 -0.000269603 23 1 0.000110449 0.000000148 0.000056911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525336 RMS 0.000163955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384839 RMS 0.000088044 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2581D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01046 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12400 0.15073 0.16000 Eigenvalues --- 0.16865 0.18519 0.21749 0.23581 0.24234 Eigenvalues --- 0.25353 0.25538 0.27285 0.28066 0.28765 Eigenvalues --- 0.29822 0.32495 0.32903 0.33018 0.33088 Eigenvalues --- 0.33192 0.33195 0.33348 0.33381 0.33763 Eigenvalues --- 0.33932 0.34901 0.35910 0.36216 0.36247 Eigenvalues --- 0.37226 0.39072 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99273885D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98588 0.03356 -0.01944 Iteration 1 RMS(Cart)= 0.00126492 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R13 2.93475 0.00025 0.00001 0.00177 0.00177 2.93652 R14 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R16 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67065 R24 2.07238 0.00001 0.00006 0.00024 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88819 0.00005 0.00005 0.00070 0.00076 1.88895 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93854 A10 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88817 0.00005 0.00005 0.00071 0.00076 1.88894 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A19 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98901 -0.00024 -0.00004 -0.00205 -0.00209 1.98692 A22 1.95441 -0.00002 -0.00012 0.00062 0.00049 1.95490 A23 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A26 1.90721 0.00010 -0.00013 0.00093 0.00079 1.90800 A27 1.98903 -0.00024 -0.00004 -0.00205 -0.00209 1.98694 A28 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A31 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A32 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A39 1.90672 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A40 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A47 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A49 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91914 0.00019 -0.00055 0.00142 0.00086 1.92001 D1 -0.99546 -0.00003 0.00006 -0.00081 -0.00076 -0.99622 D2 -3.12521 -0.00002 -0.00001 -0.00028 -0.00029 -3.12550 D3 1.00935 -0.00010 -0.00009 -0.00094 -0.00104 1.00831 D4 2.14604 0.00000 0.00007 -0.00078 -0.00072 2.14532 D5 0.01629 0.00002 -0.00001 -0.00025 -0.00025 0.01603 D6 -2.13234 -0.00006 -0.00009 -0.00091 -0.00100 -2.13334 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D8 3.14151 0.00004 0.00000 0.00003 0.00003 3.14154 D9 -3.14153 -0.00004 0.00000 -0.00001 -0.00001 -3.14154 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09202 0.00004 -0.00026 0.00168 0.00142 3.09344 D12 0.94510 0.00001 -0.00005 0.00047 0.00042 0.94552 D13 -1.09931 0.00005 -0.00002 0.00183 0.00181 -1.09750 D14 -1.03258 0.00003 -0.00018 0.00141 0.00123 -1.03135 D15 3.10370 0.00000 0.00003 0.00019 0.00023 3.10392 D16 1.05928 0.00004 0.00007 0.00155 0.00162 1.06090 D17 1.06328 0.00004 -0.00024 0.00130 0.00107 1.06434 D18 -1.08363 0.00001 -0.00003 0.00009 0.00006 -1.08357 D19 -3.12805 0.00005 0.00001 0.00145 0.00145 -3.12659 D20 -0.95591 0.00009 0.00009 0.00083 0.00092 -0.95499 D21 -3.07872 0.00003 0.00013 0.00028 0.00041 -3.07830 D22 1.16701 0.00008 0.00011 0.00064 0.00074 1.16775 D23 1.08167 0.00002 0.00001 0.00018 0.00018 1.08186 D24 -1.04114 -0.00004 0.00005 -0.00037 -0.00032 -1.04146 D25 -3.07860 0.00000 0.00003 -0.00001 0.00001 -3.07859 D26 -3.12016 0.00002 -0.00003 0.00001 -0.00002 -3.12018 D27 1.04021 -0.00004 0.00002 -0.00054 -0.00052 1.03969 D28 -0.99725 0.00000 -0.00001 -0.00018 -0.00019 -0.99744 D29 0.99549 0.00003 -0.00006 0.00079 0.00072 0.99621 D30 -2.14605 0.00000 -0.00007 0.00078 0.00072 -2.14533 D31 3.12525 0.00001 0.00001 0.00025 0.00026 3.12551 D32 -0.01630 -0.00002 0.00001 0.00025 0.00026 -0.01604 D33 -1.00932 0.00010 0.00009 0.00092 0.00101 -1.00831 D34 2.13233 0.00006 0.00009 0.00091 0.00100 2.13333 D35 -0.94503 -0.00001 0.00005 -0.00050 -0.00045 -0.94547 D36 -3.09194 -0.00004 0.00026 -0.00171 -0.00145 -3.09339 D37 1.09939 -0.00005 0.00002 -0.00186 -0.00184 1.09755 D38 -3.10363 0.00000 -0.00003 -0.00022 -0.00026 -3.10389 D39 1.03265 -0.00003 0.00018 -0.00144 -0.00126 1.03139 D40 -1.05921 -0.00004 -0.00007 -0.00158 -0.00165 -1.06086 D41 1.08370 -0.00001 0.00002 -0.00011 -0.00009 1.08361 D42 -1.06321 -0.00004 0.00024 -0.00133 -0.00109 -1.06430 D43 3.12812 -0.00005 -0.00001 -0.00147 -0.00148 3.12664 D44 3.07881 -0.00003 -0.00013 -0.00032 -0.00046 3.07835 D45 -1.16691 -0.00008 -0.00011 -0.00068 -0.00079 -1.16770 D46 0.95599 -0.00009 -0.00009 -0.00087 -0.00096 0.95503 D47 1.04122 0.00004 -0.00005 0.00033 0.00027 1.04149 D48 3.07868 0.00000 -0.00003 -0.00003 -0.00006 3.07862 D49 -1.08160 -0.00002 -0.00001 -0.00021 -0.00022 -1.08183 D50 -1.04013 0.00004 -0.00002 0.00049 0.00048 -1.03966 D51 0.99733 0.00000 0.00001 0.00014 0.00014 0.99748 D52 3.12023 -0.00002 0.00003 -0.00005 -0.00002 3.12021 D53 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 2.11863 0.00010 -0.00022 0.00144 0.00122 2.11986 D55 -2.14162 0.00023 0.00004 0.00255 0.00260 -2.13902 D56 -2.11876 -0.00010 0.00022 -0.00139 -0.00117 -2.11993 D57 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D58 2.02286 0.00013 0.00026 0.00114 0.00140 2.02426 D59 2.14148 -0.00023 -0.00004 -0.00250 -0.00254 2.13894 D60 -2.02301 -0.00013 -0.00026 -0.00108 -0.00135 -2.02436 D61 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D62 1.85757 -0.00004 -0.00001 0.00189 0.00188 1.85945 D63 -2.31323 -0.00001 0.00000 0.00223 0.00223 -2.31101 D64 -0.23312 0.00004 -0.00002 0.00328 0.00326 -0.22987 D65 -1.85745 0.00004 0.00001 -0.00193 -0.00193 -1.85938 D66 0.23325 -0.00004 0.00002 -0.00332 -0.00330 0.22995 D67 2.31336 0.00001 0.00000 -0.00227 -0.00227 2.31109 D68 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D69 2.10914 0.00004 -0.00008 0.00060 0.00052 2.10966 D70 -2.10470 0.00005 0.00007 0.00034 0.00041 -2.10429 D71 -2.10928 -0.00004 0.00009 -0.00053 -0.00044 -2.10972 D72 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D73 2.06926 0.00001 0.00015 -0.00022 -0.00006 2.06920 D74 2.10456 -0.00005 -0.00007 -0.00027 -0.00033 2.10423 D75 -2.06942 -0.00001 -0.00015 0.00030 0.00015 -2.06927 D76 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D77 0.38949 -0.00005 0.00007 -0.00555 -0.00548 0.38401 D78 2.44928 -0.00016 0.00037 -0.00676 -0.00639 2.44289 D79 -1.72385 -0.00001 -0.00016 -0.00564 -0.00581 -1.72965 D80 -0.38954 0.00005 -0.00007 0.00557 0.00550 -0.38404 D81 -2.44934 0.00016 -0.00037 0.00678 0.00641 -2.44293 D82 1.72379 0.00001 0.00017 0.00566 0.00583 1.72961 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005855 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-5.043127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627405 -0.669507 1.487276 2 6 0 0.732109 -1.294681 0.115606 3 6 0 0.732118 1.294654 0.115811 4 6 0 0.627406 0.669263 1.487381 5 1 0 0.558804 -1.277641 2.385200 6 1 0 0.558809 1.277256 2.385402 7 6 0 -0.434904 -0.776909 -0.761939 8 1 0 -0.337753 -1.187944 -1.774444 9 6 0 -0.434881 0.777031 -0.761838 10 1 0 -0.337679 1.188197 -1.774284 11 1 0 0.713207 2.387904 0.150200 12 1 0 0.713190 -2.387936 0.149822 13 6 0 2.038533 0.778098 -0.556717 14 1 0 2.103646 1.168484 -1.580296 15 1 0 2.903075 1.169581 -0.012297 16 6 0 2.038516 -0.778029 -0.556861 17 1 0 2.103584 -1.168227 -1.580514 18 1 0 2.903070 -1.169632 -0.012546 19 8 0 -1.724872 -1.143252 -0.279576 20 8 0 -1.724864 1.143345 -0.279493 21 6 0 -2.341767 0.000030 0.276852 22 1 0 -3.402805 0.000049 -0.001022 23 1 0 -2.239536 -0.000014 1.372046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.397876 2.589335 0.000000 4 C 1.338771 2.397875 1.511054 0.000000 5 H 1.086647 2.276265 3.434657 2.145046 0.000000 6 H 2.145046 3.434656 2.276265 1.086647 2.554897 7 C 2.489779 1.549223 2.534514 2.877387 3.338064 8 H 3.440802 2.174462 3.298633 3.875597 4.256113 9 C 2.877401 2.534515 1.549222 2.489790 3.887536 10 H 3.875593 3.298608 2.174456 3.440805 4.917860 11 H 3.338098 3.682796 1.093954 2.179252 4.295962 12 H 2.179252 1.093954 3.682796 3.338097 2.500701 13 C 2.874848 2.540704 1.557512 2.486255 3.882080 14 H 3.868785 3.290042 2.184899 3.440806 4.908689 15 H 3.287801 3.286645 2.178326 2.770924 4.151203 16 C 2.486263 1.557511 2.540704 2.874858 3.330898 17 H 3.440808 2.184893 3.290018 3.868779 4.257371 18 H 2.770964 2.178332 3.286671 3.287850 3.355061 19 O 2.979832 2.493161 3.483751 3.455511 3.512017 20 O 3.455586 3.483790 2.493175 2.979895 4.263438 21 C 3.275574 3.339310 3.339275 3.275552 3.806690 22 H 4.348094 4.334448 4.334425 4.348079 4.798009 23 H 2.946328 3.476417 3.476352 2.946284 3.238752 6 7 8 9 10 6 H 0.000000 7 C 3.887520 0.000000 8 H 4.917861 1.097066 0.000000 9 C 3.338078 1.553940 2.212675 0.000000 10 H 4.256126 2.212677 2.376141 1.097065 0.000000 11 H 2.500701 3.488007 4.194694 2.178263 2.499459 12 H 4.295961 2.178264 2.499452 3.488009 4.194667 13 C 3.330887 2.928831 3.315858 2.481905 2.701302 14 H 4.257360 3.301287 3.398658 2.695780 2.449099 15 H 3.355016 3.936100 4.377905 3.443524 3.688825 16 C 3.882092 2.481907 2.701332 2.928809 3.315790 17 H 4.908687 2.695758 2.449107 3.301222 3.398535 18 H 4.151261 3.443528 3.688842 3.936096 4.377845 19 O 4.263351 1.425096 2.039786 2.363079 3.097437 20 O 3.512088 2.363076 3.097396 1.425095 2.039777 21 C 3.806656 2.306263 3.104057 2.306257 3.104073 22 H 4.797985 3.160870 3.735090 3.160872 3.735124 23 H 3.238680 2.900716 3.863723 2.900696 3.863716 11 12 13 14 15 11 H 0.000000 12 H 4.775840 0.000000 13 C 2.201748 3.504212 0.000000 14 H 2.532769 4.192230 1.097431 0.000000 15 H 2.511222 4.180646 1.094114 1.760031 0.000000 16 C 3.504212 2.201747 1.556127 2.200130 2.199362 17 H 4.192205 2.532775 2.200130 2.336710 2.926403 18 H 4.180675 2.511215 2.199363 2.926381 2.339212 19 O 4.312540 2.770877 4.234573 4.657633 5.180591 20 O 2.770876 4.312582 3.791228 4.043538 4.635719 21 C 3.879543 3.879598 4.526285 4.957417 5.381433 22 H 4.760911 4.760949 5.524701 5.846396 6.413427 23 H 3.989205 3.989310 4.756833 5.380050 5.452596 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760030 0.000000 19 O 3.791222 4.043530 4.635714 0.000000 20 O 4.234576 4.657578 5.180626 2.286598 0.000000 21 C 4.526294 4.957396 5.381466 1.413247 1.413245 22 H 5.524702 5.846365 6.413450 2.049436 2.049429 23 H 4.756860 5.380058 5.452659 2.073578 2.073582 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633731 0.669440 1.480091 2 6 0 -0.730917 1.294671 0.107895 3 6 0 -0.730885 -1.294664 0.107988 4 6 0 -0.633711 -0.669331 1.480139 5 1 0 -0.570069 1.277536 2.378405 6 1 0 -0.570034 -1.277361 2.378497 7 6 0 0.440902 0.776956 -0.763255 8 1 0 0.349303 1.188032 -1.776260 9 6 0 0.440906 -0.776985 -0.763221 10 1 0 0.349267 -1.188109 -1.776203 11 1 0 -0.712145 -2.387915 0.142433 12 1 0 -0.712204 2.387924 0.142260 13 6 0 -2.033597 -0.778101 -0.571677 14 1 0 -2.093085 -1.168444 -1.595615 15 1 0 -2.901107 -1.169621 -0.032026 16 6 0 -2.033605 0.778026 -0.571754 17 1 0 -2.093061 1.168267 -1.595732 18 1 0 -2.901140 1.169591 -0.032175 19 8 0 1.728198 1.143299 -0.273804 20 8 0 1.728227 -1.143299 -0.273820 21 6 0 2.342050 0.000003 0.285951 22 1 0 3.404596 0.000013 0.013905 23 1 0 2.233809 -0.000001 1.380568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400924 1.1622041 1.0594417 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9023939430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000435 0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707244 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023775 0.000097092 0.000005013 2 6 0.000077101 -0.000026580 -0.000001570 3 6 0.000077681 0.000026779 -0.000001054 4 6 -0.000024353 -0.000096828 0.000004754 5 1 -0.000011848 -0.000045038 -0.000011922 6 1 -0.000011942 0.000044915 -0.000011964 7 6 0.000024583 0.000053185 -0.000167806 8 1 -0.000002063 0.000042695 0.000022290 9 6 0.000024296 -0.000053466 -0.000168652 10 1 -0.000002061 -0.000042918 0.000022006 11 1 -0.000004575 -0.000022711 -0.000017140 12 1 -0.000004577 0.000022668 -0.000017057 13 6 -0.000059574 -0.000033707 0.000040877 14 1 0.000010034 0.000025708 0.000014093 15 1 -0.000006679 0.000023125 -0.000016713 16 6 -0.000059533 0.000033755 0.000040372 17 1 0.000010243 -0.000025580 0.000014181 18 1 -0.000006887 -0.000023178 -0.000016327 19 8 0.000127289 -0.000131678 0.000146705 20 8 0.000128186 0.000132195 0.000147880 21 6 -0.000417842 -0.000000394 0.000186470 22 1 0.000082343 -0.000000206 -0.000078804 23 1 0.000073949 0.000000165 -0.000135633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417842 RMS 0.000083508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134135 RMS 0.000032692 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.32D-06 DEPred=-5.04D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4991D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00722 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09215 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15299 0.16000 Eigenvalues --- 0.16852 0.18523 0.21833 0.23896 0.24232 Eigenvalues --- 0.25538 0.25941 0.27246 0.28067 0.28841 Eigenvalues --- 0.29995 0.32697 0.32903 0.33018 0.33083 Eigenvalues --- 0.33194 0.33200 0.33362 0.33381 0.33876 Eigenvalues --- 0.34489 0.35559 0.35923 0.36216 0.37136 Eigenvalues --- 0.39083 0.39449 0.52169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.43024295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39709 -0.35701 -0.06355 0.02347 Iteration 1 RMS(Cart)= 0.00122019 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R14 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88895 0.00001 0.00023 0.00015 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00010 0.00017 0.00027 1.85113 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90801 0.00003 0.00047 0.00003 0.00050 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A23 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A27 1.98694 -0.00007 -0.00071 -0.00048 -0.00118 1.98576 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A30 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A39 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00021 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00039 -0.00018 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D3 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D4 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D6 -2.13334 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D7 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09344 0.00001 0.00083 -0.00019 0.00063 3.09407 D12 0.94552 0.00002 0.00023 0.00022 0.00045 0.94597 D13 -1.09750 0.00002 0.00074 0.00026 0.00100 -1.09650 D14 -1.03135 0.00000 0.00065 -0.00030 0.00034 -1.03100 D15 3.10392 0.00001 0.00005 0.00011 0.00016 3.10408 D16 1.06090 0.00000 0.00056 0.00015 0.00071 1.06161 D17 1.06434 0.00000 0.00065 -0.00030 0.00035 1.06470 D18 -1.08357 0.00001 0.00005 0.00012 0.00017 -1.08340 D19 -3.12659 0.00001 0.00056 0.00016 0.00072 -3.12587 D20 -0.95499 0.00001 0.00026 0.00002 0.00028 -0.95471 D21 -3.07830 0.00000 0.00003 -0.00002 0.00001 -3.07829 D22 1.16775 0.00002 0.00014 0.00031 0.00045 1.16820 D23 1.08186 -0.00001 0.00008 -0.00018 -0.00010 1.08175 D24 -1.04146 -0.00002 -0.00015 -0.00022 -0.00037 -1.04183 D25 -3.07859 0.00000 -0.00004 0.00011 0.00007 -3.07852 D26 -3.12018 -0.00001 0.00004 -0.00024 -0.00020 -3.12038 D27 1.03969 -0.00002 -0.00019 -0.00028 -0.00047 1.03923 D28 -0.99744 0.00001 -0.00008 0.00005 -0.00002 -0.99746 D29 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D30 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D31 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D32 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01543 D33 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D34 2.13333 0.00000 0.00032 0.00063 0.00096 2.13429 D35 -0.94547 -0.00002 -0.00024 -0.00024 -0.00048 -0.94595 D36 -3.09339 -0.00001 -0.00084 0.00018 -0.00066 -3.09405 D37 1.09755 -0.00002 -0.00075 -0.00028 -0.00103 1.09652 D38 -3.10389 -0.00001 -0.00006 -0.00012 -0.00019 -3.10407 D39 1.03139 0.00000 -0.00066 0.00029 -0.00037 1.03102 D40 -1.06086 0.00000 -0.00057 -0.00017 -0.00074 -1.06160 D41 1.08361 -0.00001 -0.00006 -0.00013 -0.00020 1.08342 D42 -1.06430 0.00000 -0.00066 0.00029 -0.00038 -1.06468 D43 3.12664 -0.00001 -0.00057 -0.00017 -0.00075 3.12589 D44 3.07835 0.00000 -0.00005 0.00000 -0.00004 3.07830 D45 -1.16770 -0.00002 -0.00016 -0.00033 -0.00049 -1.16819 D46 0.95503 -0.00001 -0.00027 -0.00004 -0.00031 0.95472 D47 1.04149 0.00002 0.00013 0.00021 0.00035 1.04184 D48 3.07862 0.00000 0.00002 -0.00012 -0.00010 3.07852 D49 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D50 -1.03966 0.00002 0.00017 0.00027 0.00044 -1.03922 D51 0.99748 -0.00001 0.00006 -0.00006 -0.00001 0.99747 D52 3.12021 0.00001 -0.00006 0.00023 0.00017 3.12038 D53 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.11986 0.00002 0.00071 -0.00016 0.00055 2.12041 D55 -2.13902 0.00006 0.00092 0.00044 0.00136 -2.13767 D56 -2.11993 -0.00002 -0.00069 0.00018 -0.00051 -2.12044 D57 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D58 2.02426 0.00004 0.00022 0.00061 0.00083 2.02509 D59 2.13894 -0.00006 -0.00089 -0.00041 -0.00131 2.13763 D60 -2.02436 -0.00004 -0.00019 -0.00058 -0.00078 -2.02514 D61 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D62 1.85945 0.00002 0.00094 0.00203 0.00297 1.86243 D63 -2.31101 0.00003 0.00111 0.00218 0.00330 -2.30771 D64 -0.22987 0.00003 0.00150 0.00210 0.00360 -0.22627 D65 -1.85938 -0.00002 -0.00096 -0.00206 -0.00302 -1.86239 D66 0.22995 -0.00003 -0.00152 -0.00212 -0.00364 0.22631 D67 2.31109 -0.00003 -0.00113 -0.00221 -0.00334 2.30775 D68 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D69 2.10966 0.00000 0.00030 -0.00021 0.00009 2.10975 D70 -2.10429 0.00000 0.00006 -0.00006 -0.00001 -2.10430 D71 -2.10972 0.00000 -0.00027 0.00023 -0.00004 -2.10976 D72 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D73 2.06920 0.00000 -0.00023 0.00016 -0.00007 2.06913 D74 2.10423 0.00000 -0.00003 0.00008 0.00006 2.10429 D75 -2.06927 0.00000 0.00026 -0.00013 0.00013 -2.06914 D76 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D77 0.38401 -0.00007 -0.00257 -0.00363 -0.00620 0.37780 D78 2.44289 -0.00007 -0.00322 -0.00273 -0.00596 2.43693 D79 -1.72965 0.00003 -0.00243 -0.00258 -0.00501 -1.73466 D80 -0.38404 0.00007 0.00258 0.00364 0.00622 -0.37782 D81 -2.44293 0.00007 0.00323 0.00275 0.00598 -2.43695 D82 1.72961 -0.00003 0.00244 0.00259 0.00503 1.73464 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008326 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-1.523809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627748 -0.669517 1.487071 2 6 0 0.732833 -1.294654 0.115529 3 6 0 0.732854 1.294633 0.115733 4 6 0 0.627757 0.669281 1.487176 5 1 0 0.558353 -1.277787 2.384813 6 1 0 0.558371 1.277412 2.385013 7 6 0 -0.434786 -0.776954 -0.761435 8 1 0 -0.338736 -1.187911 -1.774093 9 6 0 -0.434767 0.777091 -0.761322 10 1 0 -0.338687 1.188193 -1.773918 11 1 0 0.713964 2.387922 0.149910 12 1 0 0.713924 -2.387948 0.149535 13 6 0 2.038904 0.778043 -0.557038 14 1 0 2.103805 1.168666 -1.580558 15 1 0 2.903591 1.169707 -0.012894 16 6 0 2.038889 -0.777981 -0.557165 17 1 0 2.103774 -1.168438 -1.580749 18 1 0 2.903571 -1.169752 -0.013092 19 8 0 -1.723644 -1.143522 -0.276707 20 8 0 -1.723626 1.143618 -0.276571 21 6 0 -2.342926 0.000020 0.277112 22 1 0 -3.402814 0.000047 -0.005055 23 1 0 -2.243942 -0.000048 1.372475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.397811 2.589287 0.000000 4 C 1.338798 2.397811 1.510949 0.000000 5 H 1.086622 2.276044 3.434606 2.145144 0.000000 6 H 2.145144 3.434606 2.276043 1.086622 2.555199 7 C 2.489237 1.549326 2.534616 2.876951 3.337069 8 H 3.440642 2.174931 3.298904 3.875455 4.255508 9 C 2.876957 2.534617 1.549327 2.489242 3.886769 10 H 3.875453 3.298894 2.174928 3.440643 4.917396 11 H 3.338167 3.682785 1.093986 2.179320 4.296094 12 H 2.179320 1.093986 3.682785 3.338167 2.500625 13 C 2.874921 2.540520 1.557322 2.486358 3.882390 14 H 3.868851 3.290019 2.184669 3.440799 4.908943 15 H 3.288175 3.286603 2.178130 2.771291 4.152031 16 C 2.486360 1.557322 2.540521 2.874925 3.331220 17 H 3.440799 2.184668 3.290014 3.868851 4.257460 18 H 2.771298 2.178130 3.286609 3.288188 3.355841 19 O 2.977354 2.492181 3.483244 3.453495 3.508450 20 O 3.453528 3.483261 2.492188 2.977383 4.260704 21 C 3.276765 3.341045 3.341031 3.276756 3.806917 22 H 4.349735 4.335247 4.335238 4.349728 4.799497 23 H 2.950919 3.480963 3.480935 2.950901 3.241959 6 7 8 9 10 6 H 0.000000 7 C 3.886761 0.000000 8 H 4.917396 1.097082 0.000000 9 C 3.337075 1.554045 2.212726 0.000000 10 H 4.255512 2.212727 2.376104 1.097081 0.000000 11 H 2.500625 3.488068 4.194824 2.178234 2.499708 12 H 4.296094 2.178234 2.499705 3.488068 4.194812 13 C 3.331218 2.928982 3.316530 2.482092 2.702214 14 H 4.257458 3.301642 3.399546 2.696075 2.450212 15 H 3.355833 3.936313 4.378683 3.443678 3.689704 16 C 3.882395 2.482094 2.702231 2.928976 3.316504 17 H 4.908944 2.696076 2.450228 3.301626 3.399507 18 H 4.152046 3.443681 3.689717 3.936311 4.378659 19 O 4.260665 1.424952 2.040124 2.363220 3.097845 20 O 3.508482 2.363219 3.097826 1.424951 2.040120 21 C 3.806902 2.307221 3.104094 2.307218 3.104103 22 H 4.799487 3.159910 3.732200 3.159912 3.732217 23 H 3.241927 2.903481 3.865452 2.903472 3.865450 11 12 13 14 15 11 H 0.000000 12 H 4.775870 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532343 4.192195 1.097448 0.000000 15 H 2.510979 4.180662 1.094155 1.759894 0.000000 16 C 3.504044 2.201579 1.556025 2.200224 2.199416 17 H 4.192189 2.532346 2.200224 2.337105 2.926568 18 H 4.180668 2.510977 2.199416 2.926564 2.339459 19 O 4.312196 2.769840 4.234119 4.657854 5.179954 20 O 2.769842 4.312213 3.790639 4.043543 4.634797 21 C 3.881087 3.881108 4.527865 4.958839 5.383141 22 H 4.761704 4.761717 5.524695 5.845574 6.413962 23 H 3.993278 3.993322 4.761430 5.384162 5.457533 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759894 0.000000 19 O 3.790637 4.043547 4.634792 0.000000 20 O 4.234123 4.657841 5.179967 2.287141 0.000000 21 C 4.527870 4.958840 5.383152 1.413476 1.413476 22 H 5.524698 5.845570 6.413969 2.049673 2.049670 23 H 4.761442 5.384172 5.457554 2.073173 2.073175 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099827 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632572 0.669425 1.479898 2 6 0 -0.731219 1.294645 0.107916 3 6 0 -0.731204 -1.294642 0.107961 4 6 0 -0.632563 -0.669373 1.479921 5 1 0 -0.567405 1.277641 2.377993 6 1 0 -0.567388 -1.277557 2.378037 7 6 0 0.440515 0.777014 -0.763583 8 1 0 0.349219 1.188032 -1.776657 9 6 0 0.440517 -0.777030 -0.763565 10 1 0 0.349204 -1.188073 -1.776627 11 1 0 -0.712460 -2.387933 0.142160 12 1 0 -0.712485 2.387937 0.142076 13 6 0 -2.034086 -0.778030 -0.570909 14 1 0 -2.094170 -1.168591 -1.594746 15 1 0 -2.901315 -1.169739 -0.030858 16 6 0 -2.034092 0.777995 -0.570941 17 1 0 -2.094172 1.168514 -1.594795 18 1 0 -2.901327 1.169720 -0.030913 19 8 0 1.727076 1.143571 -0.272781 20 8 0 1.727090 -1.143570 -0.272785 21 6 0 2.343765 0.000003 0.283871 22 1 0 3.404967 0.000007 0.006689 23 1 0 2.239634 0.000003 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623275 1.0593463 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088442109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000235 0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709199 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014469 0.000122464 0.000037030 2 6 0.000010699 -0.000041066 -0.000101628 3 6 0.000010908 0.000041171 -0.000101662 4 6 -0.000014511 -0.000122518 0.000036938 5 1 -0.000004117 -0.000033880 0.000013913 6 1 -0.000004110 0.000033882 0.000013978 7 6 0.000045788 0.000167047 -0.000032954 8 1 0.000001585 0.000024849 0.000026113 9 6 0.000045710 -0.000167316 -0.000033282 10 1 0.000001503 -0.000025005 0.000025980 11 1 -0.000003071 -0.000043324 0.000004009 12 1 -0.000003013 0.000043356 0.000004038 13 6 0.000019358 0.000026420 0.000028282 14 1 0.000003083 -0.000002578 0.000007294 15 1 -0.000014935 -0.000007321 -0.000019178 16 6 0.000019379 -0.000026319 0.000028140 17 1 0.000003075 0.000002589 0.000007329 18 1 -0.000014923 0.000007319 -0.000019154 19 8 -0.000065848 -0.000092875 0.000070693 20 8 -0.000065603 0.000093171 0.000071442 21 6 0.000025713 -0.000000145 -0.000002503 22 1 0.000044783 -0.000000074 -0.000008094 23 1 -0.000026983 0.000000153 -0.000056724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167316 RMS 0.000050611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110944 RMS 0.000021339 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1649D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09269 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15072 0.16000 Eigenvalues --- 0.16847 0.18526 0.21789 0.24092 0.24230 Eigenvalues --- 0.25538 0.25925 0.27386 0.28067 0.28677 Eigenvalues --- 0.30307 0.32828 0.32903 0.33018 0.33152 Eigenvalues --- 0.33194 0.33211 0.33381 0.33385 0.33902 Eigenvalues --- 0.34223 0.35736 0.35935 0.36216 0.37034 Eigenvalues --- 0.39095 0.39562 0.52347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57302842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34897 -0.40215 0.04031 0.01286 0.00000 Iteration 1 RMS(Cart)= 0.00072123 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A28 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D12 0.94597 0.00002 0.00014 0.00015 0.00029 0.94626 D13 -1.09650 0.00000 0.00026 -0.00005 0.00020 -1.09630 D14 -1.03100 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D15 3.10408 0.00000 0.00004 -0.00007 -0.00002 3.10406 D16 1.06161 -0.00002 0.00017 -0.00027 -0.00011 1.06151 D17 1.06470 -0.00001 0.00010 -0.00004 0.00006 1.06475 D18 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D19 -3.12587 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D20 -0.95471 -0.00001 0.00005 -0.00005 0.00000 -0.95471 D21 -3.07829 0.00000 -0.00003 0.00005 0.00002 -3.07828 D22 1.16820 0.00000 0.00013 -0.00005 0.00008 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00016 1.08160 D24 -1.04183 -0.00001 -0.00014 -0.00001 -0.00014 -1.04197 D25 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D26 -3.12038 -0.00001 -0.00008 0.00001 -0.00006 -3.12044 D27 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D28 -0.99746 0.00000 0.00001 0.00001 0.00001 -0.99745 D29 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D30 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D35 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D36 -3.09405 -0.00001 -0.00018 -0.00006 -0.00025 -3.09430 D37 1.09652 0.00000 -0.00026 0.00005 -0.00022 1.09630 D38 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D39 1.03102 0.00001 -0.00009 0.00016 0.00007 1.03108 D40 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D41 1.08342 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D42 -1.06468 0.00001 -0.00010 0.00004 -0.00007 -1.06475 D43 3.12589 0.00002 -0.00018 0.00015 -0.00004 3.12585 D44 3.07830 0.00000 0.00002 -0.00005 -0.00003 3.07827 D45 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D46 0.95472 0.00001 -0.00006 0.00004 -0.00001 0.95471 D47 1.04184 0.00001 0.00013 0.00001 0.00013 1.04197 D48 3.07852 0.00001 -0.00004 0.00011 0.00007 3.07860 D49 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D51 0.99747 0.00000 -0.00002 -0.00001 -0.00002 0.99745 D52 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12044 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12041 0.00000 0.00015 -0.00005 0.00010 2.12050 D55 -2.13767 0.00001 0.00037 -0.00001 0.00036 -2.13731 D56 -2.12044 0.00000 -0.00014 0.00007 -0.00007 -2.12051 D57 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D58 2.02509 0.00001 0.00023 0.00005 0.00027 2.02537 D59 2.13763 -0.00001 -0.00036 0.00003 -0.00033 2.13730 D60 -2.02514 -0.00001 -0.00021 -0.00003 -0.00025 -2.02538 D61 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 1.86243 0.00002 0.00084 0.00090 0.00174 1.86417 D63 -2.30771 0.00001 0.00091 0.00080 0.00171 -2.30600 D64 -0.22627 0.00001 0.00098 0.00079 0.00177 -0.22450 D65 -1.86239 -0.00002 -0.00085 -0.00091 -0.00176 -1.86416 D66 0.22631 -0.00001 -0.00100 -0.00080 -0.00180 0.22451 D67 2.30775 -0.00001 -0.00092 -0.00081 -0.00173 2.30602 D68 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D69 2.10975 -0.00001 0.00001 -0.00001 0.00000 2.10975 D70 -2.10430 -0.00001 -0.00001 -0.00008 -0.00010 -2.10440 D71 -2.10976 0.00001 0.00000 0.00001 0.00002 -2.10975 D72 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D73 2.06913 0.00000 -0.00001 -0.00007 -0.00009 2.06904 D74 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D75 -2.06914 0.00000 0.00003 0.00008 0.00011 -2.06904 D76 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D77 0.37780 0.00000 -0.00170 -0.00127 -0.00296 0.37484 D78 2.43693 -0.00001 -0.00160 -0.00146 -0.00307 2.43387 D79 -1.73466 -0.00003 -0.00126 -0.00185 -0.00311 -1.73777 D80 -0.37782 0.00001 0.00170 0.00127 0.00297 -0.37485 D81 -2.43695 0.00001 0.00161 0.00147 0.00308 -2.43387 D82 1.73464 0.00003 0.00126 0.00186 0.00313 1.73777 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005556 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.135536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628054 -0.669489 1.487116 2 6 0 0.733185 -1.294565 0.115469 3 6 0 0.733212 1.294546 0.115671 4 6 0 0.628070 0.669259 1.487220 5 1 0 0.558447 -1.277947 2.384747 6 1 0 0.558476 1.277579 2.384946 7 6 0 -0.434792 -0.776832 -0.760984 8 1 0 -0.339254 -1.187657 -1.773717 9 6 0 -0.434775 0.776974 -0.760865 10 1 0 -0.339222 1.187952 -1.773535 11 1 0 0.714261 2.387792 0.149819 12 1 0 0.714211 -2.387815 0.149447 13 6 0 2.039146 0.778019 -0.557250 14 1 0 2.103905 1.168637 -1.580782 15 1 0 2.903933 1.169715 -0.013327 16 6 0 2.039130 -0.777960 -0.557370 17 1 0 2.103884 -1.168421 -1.580963 18 1 0 2.903908 -1.169758 -0.013506 19 8 0 -1.723200 -1.143777 -0.275296 20 8 0 -1.723178 1.143874 -0.275132 21 6 0 -2.343460 0.000015 0.277057 22 1 0 -3.402648 0.000047 -0.007548 23 1 0 -2.246882 -0.000066 1.372552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488999 1.549318 2.534435 2.876678 3.336654 8 H 3.440525 2.174989 3.298682 3.875250 4.255213 9 C 2.876679 2.534435 1.549319 2.489001 3.886395 10 H 3.875249 3.298679 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875046 2.540411 1.557269 2.486529 3.882630 14 H 3.868959 3.289910 2.184630 3.440946 4.909138 15 H 3.288408 3.286550 2.178131 2.771580 4.152483 16 C 2.486529 1.557269 2.540411 2.875046 3.331436 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771578 2.178130 3.286549 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452831 3.507099 20 O 3.452839 3.483141 2.491843 2.976493 4.259810 21 C 3.277556 3.341824 3.341821 3.277556 3.807441 22 H 4.350731 4.335466 4.335464 4.350731 4.800689 23 H 2.954067 3.483789 3.483781 2.954064 3.244594 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487797 4.194487 2.178156 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194483 13 C 3.331436 2.929067 3.316694 2.482286 2.702596 14 H 4.257608 3.301803 3.399761 2.696397 2.450795 15 H 3.356266 3.936384 4.378863 3.443839 3.690084 16 C 3.882629 2.482287 2.702603 2.929067 3.316689 17 H 4.909138 2.696402 2.450806 3.301805 3.399757 18 H 4.152479 3.443840 3.690091 3.936383 4.378857 19 O 4.259801 1.424969 2.040219 2.363282 3.097915 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807440 2.307386 3.103720 2.307385 3.103722 22 H 4.800689 3.159015 3.730197 3.159015 3.730202 23 H 3.244588 2.904998 3.866319 2.904995 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192052 1.097449 0.000000 15 H 2.510974 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192053 2.532278 2.200184 2.337058 2.926507 18 H 4.180596 2.510975 2.199388 2.926509 2.339473 19 O 4.312067 2.769298 4.234152 4.658142 5.179888 20 O 2.769300 4.312071 3.790583 4.043748 4.634584 21 C 3.881666 3.881671 4.528641 4.959466 5.384019 22 H 4.761831 4.761833 5.524539 5.844895 6.414134 23 H 3.995662 3.995673 4.764408 5.386780 5.460764 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658145 5.179891 2.287652 0.000000 21 C 4.528643 4.959471 5.384020 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049528 2.049527 23 H 4.764412 5.386787 5.460767 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632218 0.669383 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107866 4 6 0 -0.632218 -0.669366 1.479905 5 1 0 -0.566531 1.277777 2.377867 6 1 0 -0.566529 -1.277749 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776652 9 6 0 0.440416 -0.776906 -0.763534 10 1 0 0.349283 -1.187813 -1.776640 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712564 2.387804 0.141989 13 6 0 -2.034368 -0.777995 -0.570704 14 1 0 -2.094661 -1.168540 -1.594537 15 1 0 -2.901514 -1.169740 -0.030583 16 6 0 -2.034371 0.777984 -0.570712 17 1 0 -2.094668 1.168518 -1.594549 18 1 0 -2.901516 1.169732 -0.030593 19 8 0 1.726690 1.143826 -0.272217 20 8 0 1.726694 -1.143826 -0.272216 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000002 0.002767 23 1 0 2.243198 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066174391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000088 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000997 0.000043774 0.000021261 2 6 -0.000002351 -0.000024179 -0.000058674 3 6 -0.000002249 0.000024227 -0.000058815 4 6 -0.000001447 -0.000043826 0.000021231 5 1 -0.000001152 -0.000011023 0.000005480 6 1 -0.000001154 0.000011022 0.000005483 7 6 0.000055843 0.000081841 -0.000014267 8 1 0.000008405 0.000006881 0.000005181 9 6 0.000056023 -0.000081808 -0.000014385 10 1 0.000008417 -0.000006937 0.000005134 11 1 -0.000002387 -0.000015246 0.000005317 12 1 -0.000002330 0.000015234 0.000005311 13 6 0.000011635 0.000031921 0.000011124 14 1 -0.000003061 -0.000002683 0.000004459 15 1 -0.000009788 -0.000003219 -0.000003607 16 6 0.000011598 -0.000031852 0.000011108 17 1 -0.000003140 0.000002624 0.000004469 18 1 -0.000009763 0.000003221 -0.000003637 19 8 -0.000045387 0.000012063 0.000043466 20 8 -0.000045251 -0.000011969 0.000043753 21 6 0.000004496 -0.000000021 -0.000061421 22 1 -0.000015859 -0.000000067 0.000024685 23 1 -0.000010102 0.000000020 -0.000002656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081841 RMS 0.000026875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066555 RMS 0.000011602 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05547 0.06535 0.06874 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09666 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14612 0.16000 Eigenvalues --- 0.16845 0.18528 0.20207 0.24230 0.24781 Eigenvalues --- 0.25538 0.25808 0.27423 0.28067 0.28581 Eigenvalues --- 0.30131 0.32887 0.32903 0.33018 0.33193 Eigenvalues --- 0.33194 0.33229 0.33339 0.33381 0.33905 Eigenvalues --- 0.34493 0.35084 0.35943 0.36216 0.36342 Eigenvalues --- 0.39101 0.39356 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18390100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12527 -0.02659 -0.18743 0.08298 0.00578 Iteration 1 RMS(Cart)= 0.00014364 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D13 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16826 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00004 -0.00001 -0.00005 -0.94630 D36 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09630 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D56 -2.12051 0.00000 0.00003 0.00000 0.00004 -2.12048 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D59 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D60 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -2.30600 0.00001 0.00029 0.00010 0.00039 -2.30562 D64 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D65 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D66 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.962142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2598 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8246 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2904 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8198 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0059 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0977 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9376 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9709 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7007 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3908 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7879 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5406 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1496 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8136 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3721 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9377 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7006 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7005 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3906 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1495 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4959 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4588 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4964 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.045 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8089 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1243 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8626 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8082 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8634 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.125 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8798 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.573 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8795 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5474 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5732 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5471 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4768 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4506 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628054 -0.669489 1.487116 2 6 0 0.733185 -1.294565 0.115469 3 6 0 0.733212 1.294546 0.115671 4 6 0 0.628070 0.669259 1.487220 5 1 0 0.558447 -1.277947 2.384747 6 1 0 0.558476 1.277579 2.384946 7 6 0 -0.434792 -0.776832 -0.760984 8 1 0 -0.339254 -1.187657 -1.773717 9 6 0 -0.434775 0.776974 -0.760865 10 1 0 -0.339222 1.187952 -1.773535 11 1 0 0.714261 2.387792 0.149819 12 1 0 0.714211 -2.387815 0.149447 13 6 0 2.039146 0.778019 -0.557250 14 1 0 2.103905 1.168637 -1.580782 15 1 0 2.903933 1.169715 -0.013327 16 6 0 2.039130 -0.777960 -0.557370 17 1 0 2.103884 -1.168421 -1.580963 18 1 0 2.903908 -1.169758 -0.013506 19 8 0 -1.723200 -1.143777 -0.275296 20 8 0 -1.723178 1.143874 -0.275132 21 6 0 -2.343460 0.000015 0.277057 22 1 0 -3.402648 0.000047 -0.007548 23 1 0 -2.246882 -0.000066 1.372552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488999 1.549318 2.534435 2.876678 3.336654 8 H 3.440525 2.174989 3.298682 3.875250 4.255213 9 C 2.876679 2.534435 1.549319 2.489001 3.886395 10 H 3.875249 3.298679 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875046 2.540411 1.557269 2.486529 3.882630 14 H 3.868959 3.289910 2.184630 3.440946 4.909138 15 H 3.288408 3.286550 2.178131 2.771580 4.152483 16 C 2.486529 1.557269 2.540411 2.875046 3.331436 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771578 2.178130 3.286549 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452831 3.507099 20 O 3.452839 3.483141 2.491843 2.976493 4.259810 21 C 3.277556 3.341824 3.341821 3.277556 3.807441 22 H 4.350731 4.335466 4.335464 4.350731 4.800689 23 H 2.954067 3.483789 3.483781 2.954064 3.244594 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487797 4.194487 2.178156 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194483 13 C 3.331436 2.929067 3.316694 2.482286 2.702596 14 H 4.257608 3.301803 3.399761 2.696397 2.450795 15 H 3.356266 3.936384 4.378863 3.443839 3.690084 16 C 3.882629 2.482287 2.702603 2.929067 3.316689 17 H 4.909138 2.696402 2.450806 3.301805 3.399757 18 H 4.152479 3.443840 3.690091 3.936383 4.378857 19 O 4.259801 1.424969 2.040219 2.363282 3.097915 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807440 2.307386 3.103720 2.307385 3.103722 22 H 4.800689 3.159015 3.730197 3.159015 3.730202 23 H 3.244588 2.904998 3.866319 2.904995 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192052 1.097449 0.000000 15 H 2.510974 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192053 2.532278 2.200184 2.337058 2.926507 18 H 4.180596 2.510975 2.199388 2.926509 2.339473 19 O 4.312067 2.769298 4.234152 4.658142 5.179888 20 O 2.769300 4.312071 3.790583 4.043748 4.634584 21 C 3.881666 3.881671 4.528641 4.959466 5.384019 22 H 4.761831 4.761833 5.524539 5.844895 6.414134 23 H 3.995662 3.995673 4.764408 5.386780 5.460764 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658145 5.179891 2.287652 0.000000 21 C 4.528643 4.959471 5.384020 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049528 2.049527 23 H 4.764412 5.386787 5.460767 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632218 0.669383 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107866 4 6 0 -0.632218 -0.669366 1.479905 5 1 0 -0.566531 1.277777 2.377867 6 1 0 -0.566529 -1.277749 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776652 9 6 0 0.440416 -0.776906 -0.763534 10 1 0 0.349283 -1.187813 -1.776640 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712564 2.387804 0.141989 13 6 0 -2.034368 -0.777995 -0.570704 14 1 0 -2.094661 -1.168540 -1.594537 15 1 0 -2.901514 -1.169740 -0.030583 16 6 0 -2.034371 0.777984 -0.570712 17 1 0 -2.094668 1.168518 -1.594549 18 1 0 -2.901516 1.169732 -0.030593 19 8 0 1.726690 1.143826 -0.272217 20 8 0 1.726694 -1.143826 -0.272216 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000002 0.002767 23 1 0 2.243198 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622974 1.0592405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008009 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264797 -0.034085 -0.049626 21 C 0.264797 0.264797 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0001 XXXZ= 5.4137 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066174391D+02 E-N=-2.515053765523D+03 KE= 4.960199762272D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C9H12O2|SG3415|03- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.6280542878,-0.6694893814,1.487 1159329|C,0.7331848937,-1.2945646348,0.1154691868|C,0.7332118491,1.294 5459925,0.1156710664|C,0.6280696577,0.6692594567,1.487220343|H,0.55844 68858,-1.2779474,2.3847468571|H,0.5584755322,1.2775790143,2.3849461266 |C,-0.4347921244,-0.7768318664,-0.7609835686|H,-0.3392544944,-1.187657 0659,-1.7737168065|C,-0.4347746834,0.7769739867,-0.7608648865|H,-0.339 2220104,1.1879521399,-1.7735345403|H,0.7142612704,2.3877916716,0.14981 86824|H,0.7142107203,-2.3878151872,0.1494470393|C,2.0391457069,0.77801 87849,-0.5572502638|H,2.1039047783,1.168637083,-1.5807824083|H,2.90393 31645,1.169715152,-0.0133272919|C,2.0391301368,-0.7779600989,-0.557370 3436|H,2.1038843321,-1.1684213852,-1.5809626795|H,2.9039083248,-1.1697 576399,-0.0135055044|O,-1.7232003931,-1.143777479,-0.2752964093|O,-1.7 23178031,1.1438741188,-0.2751316022|C,-2.3434599742,0.0000147812,0.277 0572051|H,-3.4026477806,0.0000467245,-0.0075476229|H,-2.2468820488,-0. 0000657675,1.3725524883||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 57096|RMSD=4.192e-009|RMSF=2.688e-005|Dipole=0.6590045,-0.0000086,0.03 7544|Quadrupole=-0.6954857,-1.3340945,2.0295802,0.0001033,-1.4607402,- 0.0002236|PG=C01 [X(C9H12O2)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:54:08 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280542878,-0.6694893814,1.4871159329 C,0,0.7331848937,-1.2945646348,0.1154691868 C,0,0.7332118491,1.2945459925,0.1156710664 C,0,0.6280696577,0.6692594567,1.487220343 H,0,0.5584468858,-1.2779474,2.3847468571 H,0,0.5584755322,1.2775790143,2.3849461266 C,0,-0.4347921244,-0.7768318664,-0.7609835686 H,0,-0.3392544944,-1.1876570659,-1.7737168065 C,0,-0.4347746834,0.7769739867,-0.7608648865 H,0,-0.3392220104,1.1879521399,-1.7735345403 H,0,0.7142612704,2.3877916716,0.1498186824 H,0,0.7142107203,-2.3878151872,0.1494470393 C,0,2.0391457069,0.7780187849,-0.5572502638 H,0,2.1039047783,1.168637083,-1.5807824083 H,0,2.9039331645,1.169715152,-0.0133272919 C,0,2.0391301368,-0.7779600989,-0.5573703436 H,0,2.1038843321,-1.1684213852,-1.5809626795 H,0,2.9039083248,-1.1697576399,-0.0135055044 O,0,-1.7232003931,-1.143777479,-0.2752964093 O,0,-1.723178031,1.1438741188,-0.2751316022 C,0,-2.3434599742,0.0000147812,0.2770572051 H,0,-3.4026477806,0.0000467245,-0.0075476229 H,0,-2.2468820488,-0.0000657675,1.3725524883 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8344 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8345 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2598 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7504 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3555 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7506 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2744 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5385 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1267 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7488 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8246 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2904 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2166 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8132 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0766 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8496 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8198 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0059 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0679 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0977 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7007 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3722 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9376 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9709 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7007 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3908 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7879 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5406 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1496 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1264 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0751 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.876 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.749 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2163 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2901 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8136 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8495 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0768 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8195 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0681 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0056 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0981 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3721 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9377 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7006 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7005 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3906 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.971 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5407 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1495 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7878 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4959 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4588 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4964 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.045 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4581 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0458 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8089 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1243 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8626 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8082 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8634 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.125 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8798 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.573 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8795 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5474 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5732 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5471 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0002 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4768 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4502 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.567 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4771 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4506 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5667 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 0.628054 -0.669489 1.487116 2 6 0 0.733185 -1.294565 0.115469 3 6 0 0.733212 1.294546 0.115671 4 6 0 0.628070 0.669259 1.487220 5 1 0 0.558447 -1.277947 2.384747 6 1 0 0.558476 1.277579 2.384946 7 6 0 -0.434792 -0.776832 -0.760984 8 1 0 -0.339254 -1.187657 -1.773717 9 6 0 -0.434775 0.776974 -0.760865 10 1 0 -0.339222 1.187952 -1.773535 11 1 0 0.714261 2.387792 0.149819 12 1 0 0.714211 -2.387815 0.149447 13 6 0 2.039146 0.778019 -0.557250 14 1 0 2.103905 1.168637 -1.580782 15 1 0 2.903933 1.169715 -0.013327 16 6 0 2.039130 -0.777960 -0.557370 17 1 0 2.103884 -1.168421 -1.580963 18 1 0 2.903908 -1.169758 -0.013506 19 8 0 -1.723200 -1.143777 -0.275296 20 8 0 -1.723178 1.143874 -0.275132 21 6 0 -2.343460 0.000015 0.277057 22 1 0 -3.402648 0.000047 -0.007548 23 1 0 -2.246882 -0.000066 1.372552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488999 1.549318 2.534435 2.876678 3.336654 8 H 3.440525 2.174989 3.298682 3.875250 4.255213 9 C 2.876679 2.534435 1.549319 2.489001 3.886395 10 H 3.875249 3.298679 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875046 2.540411 1.557269 2.486529 3.882630 14 H 3.868959 3.289910 2.184630 3.440946 4.909138 15 H 3.288408 3.286550 2.178131 2.771580 4.152483 16 C 2.486529 1.557269 2.540411 2.875046 3.331436 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771578 2.178130 3.286549 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452831 3.507099 20 O 3.452839 3.483141 2.491843 2.976493 4.259810 21 C 3.277556 3.341824 3.341821 3.277556 3.807441 22 H 4.350731 4.335466 4.335464 4.350731 4.800689 23 H 2.954067 3.483789 3.483781 2.954064 3.244594 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487797 4.194487 2.178156 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194483 13 C 3.331436 2.929067 3.316694 2.482286 2.702596 14 H 4.257608 3.301803 3.399761 2.696397 2.450795 15 H 3.356266 3.936384 4.378863 3.443839 3.690084 16 C 3.882629 2.482287 2.702603 2.929067 3.316689 17 H 4.909138 2.696402 2.450806 3.301805 3.399757 18 H 4.152479 3.443840 3.690091 3.936383 4.378857 19 O 4.259801 1.424969 2.040219 2.363282 3.097915 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807440 2.307386 3.103720 2.307385 3.103722 22 H 4.800689 3.159015 3.730197 3.159015 3.730202 23 H 3.244588 2.904998 3.866319 2.904995 3.866318 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192052 1.097449 0.000000 15 H 2.510974 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192053 2.532278 2.200184 2.337058 2.926507 18 H 4.180596 2.510975 2.199388 2.926509 2.339473 19 O 4.312067 2.769298 4.234152 4.658142 5.179888 20 O 2.769300 4.312071 3.790583 4.043748 4.634584 21 C 3.881666 3.881671 4.528641 4.959466 5.384019 22 H 4.761831 4.761833 5.524539 5.844895 6.414134 23 H 3.995662 3.995673 4.764408 5.386780 5.460764 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658145 5.179891 2.287652 0.000000 21 C 4.528643 4.959471 5.384020 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049528 2.049527 23 H 4.764412 5.386787 5.460767 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632218 0.669383 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107866 4 6 0 -0.632218 -0.669366 1.479905 5 1 0 -0.566531 1.277777 2.377867 6 1 0 -0.566529 -1.277749 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776652 9 6 0 0.440416 -0.776906 -0.763534 10 1 0 0.349283 -1.187813 -1.776640 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712564 2.387804 0.141989 13 6 0 -2.034368 -0.777995 -0.570704 14 1 0 -2.094661 -1.168540 -1.594537 15 1 0 -2.901514 -1.169740 -0.030583 16 6 0 -2.034371 0.777984 -0.570712 17 1 0 -2.094668 1.168518 -1.594549 18 1 0 -2.901516 1.169732 -0.030593 19 8 0 1.726690 1.143826 -0.272217 20 8 0 1.726694 -1.143826 -0.272216 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000002 0.002767 23 1 0 2.243198 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066174391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082383 0.008009 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941697 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 C 0.049086 3 C 0.049084 4 C -0.035101 5 H 0.011830 6 H 0.011831 7 C 0.434934 8 H -0.070862 9 C 0.434935 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688288 20 O -0.688288 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005903 3 C 0.005901 4 C -0.023271 7 C 0.364072 9 C 0.364073 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0001 XXXZ= 5.4137 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066174391D+02 E-N=-2.515053763088D+03 KE= 4.960199753717D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8831 -0.0008 -0.0007 -0.0004 8.7557 9.7007 Low frequencies --- 82.0108 179.8673 221.6561 Diagonal vibrational polarizability: 11.8387235 3.6652768 7.4612004 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8627 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1525 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0780 340.8099 349.4031 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8098 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9138 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3304 791.6756 812.5854 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8485 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3931 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2202 959.8047 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2331 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5423 999.6208 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1181 9.9721 3.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6205 1055.8822 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1455 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7006 1114.8395 1140.4487 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0133 0.1833 165.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8858 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4135 112.9480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2296 1223.0184 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1749 1326.5218 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9294 1359.2493 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1700 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9338 1457.1118 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6855 1693.7266 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0869 3042.4287 3046.0018 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7856 1.1419 32.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9043 3061.7870 3075.8349 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0155 102.5492 88.4845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4877 3098.4028 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4500 68.3976 10.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2459 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378861552.736171703.80688 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150374D-76 -76.822826 -176.891094 Total V=0 0.147909D+16 15.169994 34.930203 Vib (Bot) 0.372537D-90 -90.428830 -208.220076 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111674D+01 0.047953 0.110416 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366429D+02 1.563990 3.601221 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172357D+01 0.236428 0.544395 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000994 0.000043661 0.000021231 2 6 -0.000002364 -0.000024186 -0.000058669 3 6 -0.000002245 0.000024245 -0.000058876 4 6 -0.000001446 -0.000043781 0.000021235 5 1 -0.000001154 -0.000010999 0.000005475 6 1 -0.000001159 0.000011034 0.000005504 7 6 0.000055851 0.000081817 -0.000014233 8 1 0.000008407 0.000006884 0.000005171 9 6 0.000056019 -0.000081796 -0.000014366 10 1 0.000008422 -0.000006933 0.000005123 11 1 -0.000002385 -0.000015246 0.000005325 12 1 -0.000002327 0.000015260 0.000005312 13 6 0.000011621 0.000031939 0.000011121 14 1 -0.000003058 -0.000002682 0.000004459 15 1 -0.000009774 -0.000003214 -0.000003599 16 6 0.000011577 -0.000031887 0.000011122 17 1 -0.000003134 0.000002629 0.000004469 18 1 -0.000009753 0.000003226 -0.000003638 19 8 -0.000045400 0.000012103 0.000043483 20 8 -0.000045271 -0.000011996 0.000043770 21 6 0.000004536 -0.000000035 -0.000061436 22 1 -0.000015861 -0.000000065 0.000024684 23 1 -0.000010111 0.000000024 -0.000002668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081817 RMS 0.000026875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066543 RMS 0.000011602 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014969 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06475 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00006 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D56 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.02537 0.00000 0.00000 0.00006 0.00006 2.02542 D59 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D60 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.86417 0.00001 0.00000 0.00046 0.00046 1.86462 D63 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D64 -0.22450 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D67 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00002 0.00002 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37485 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.083010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2598 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8246 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2904 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8198 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0059 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0977 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9376 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9709 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7007 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3908 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7879 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5406 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1496 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8136 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3721 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9377 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7006 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7005 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3906 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1495 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4959 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4588 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4964 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.045 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8089 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1243 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8626 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8082 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8634 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.125 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8798 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.573 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8795 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5474 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5732 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5471 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4768 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4506 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|SG3415|03- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6280542878,-0.6694893814,1.48 71159329|C,0.7331848937,-1.2945646348,0.1154691868|C,0.7332118491,1.29 45459925,0.1156710664|C,0.6280696577,0.6692594567,1.487220343|H,0.5584 468858,-1.2779474,2.3847468571|H,0.5584755322,1.2775790143,2.384946126 6|C,-0.4347921244,-0.7768318664,-0.7609835686|H,-0.3392544944,-1.18765 70659,-1.7737168065|C,-0.4347746834,0.7769739867,-0.7608648865|H,-0.33 92220104,1.1879521399,-1.7735345403|H,0.7142612704,2.3877916716,0.1498 186824|H,0.7142107203,-2.3878151872,0.1494470393|C,2.0391457069,0.7780 187849,-0.5572502638|H,2.1039047783,1.168637083,-1.5807824083|H,2.9039 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:04:22 2017.