Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7928. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48607 1.19195 0. C -2.70473 1.8233 0.64798 C -2.70472 -0.78145 0.64797 C -1.48607 -0.15009 -0.00001 H -0.71163 1.82927 -0.39565 H -0.71163 -0.7874 -0.39566 C -3.92755 1.29966 -0.15494 H -3.98056 1.75188 -1.16377 C -3.92755 -0.2578 -0.15495 H -3.98056 -0.71002 -1.16378 H -2.67935 -1.88823 0.6365 H -2.67936 2.93008 0.63652 C -2.78235 -0.25115 2.1031 H -3.69389 -0.6459 2.58664 H -1.92689 -0.63833 2.68295 C -2.78235 1.29299 2.10311 H -3.6939 1.68773 2.58665 H -1.92689 1.68017 2.68296 O -5.17625 -0.63698 0.46272 O -5.17625 1.67882 0.46273 C -5.78748 0.52092 1.05949 H -6.84737 0.52092 0.76476 H -5.5965 0.52091 2.1425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,20) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4389 estimate D2E/DX2 ! ! R23 R(20,21) 1.4389 estimate D2E/DX2 ! ! R24 R(21,22) 1.1001 estimate D2E/DX2 ! ! R25 R(21,23) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5808 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1775 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2353 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7301 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.143 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3713 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4622 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2847 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6543 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7301 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.143 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3713 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4622 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2846 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6542 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5807 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2353 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1775 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7774 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.695 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7827 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1152 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9583 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2257 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.695 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7774 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7827 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1153 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2256 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9583 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2581 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.527 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9973 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5143 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9347 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.538 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9973 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2581 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5271 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9346 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.538 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5144 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4803 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4803 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1637 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3465 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5518 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3465 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5519 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5408 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0791 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8993 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5119 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7876 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7659 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6215 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0619 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0619 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6566 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9558 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.279 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0891 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7016 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9752 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0555 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.332 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9911 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7137 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7129 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.967 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5167 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4825 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8027 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6327 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3681 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.952 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0791 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7875 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.8992 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7658 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5119 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6215 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9559 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6567 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.279 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7017 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0891 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.9752 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.332 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0554 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9911 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.713 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9669 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7137 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4826 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8027 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5167 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.368 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.952 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6326 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.2967 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3917 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2967 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3116 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3917 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.3115 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7878 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.4809 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2178 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7878 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2178 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.4809 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.9981 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0762 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9982 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0001 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9256 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0762 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9257 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4324 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 133.4811 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -100.343 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.4324 estimate D2E/DX2 ! ! D81 D(7,20,21,22) -133.4811 estimate D2E/DX2 ! ! D82 D(7,20,21,23) 100.343 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486068 1.191950 0.000000 2 6 0 -2.704725 1.823297 0.647980 3 6 0 -2.704721 -0.781446 0.647968 4 6 0 -1.486066 -0.150090 -0.000006 5 1 0 -0.711632 1.829266 -0.395651 6 1 0 -0.711628 -0.787400 -0.395663 7 6 0 -3.927554 1.299659 -0.154940 8 1 0 -3.980559 1.751882 -1.163773 9 6 0 -3.927551 -0.257805 -0.154947 10 1 0 -3.980555 -0.710020 -1.163783 11 1 0 -2.679352 -1.888232 0.636503 12 1 0 -2.679359 2.930083 0.636524 13 6 0 -2.782352 -0.251153 2.103103 14 1 0 -3.693891 -0.645898 2.586641 15 1 0 -1.926890 -0.638330 2.682946 16 6 0 -2.782354 1.292991 2.103110 17 1 0 -3.693895 1.687728 2.586651 18 1 0 -1.926894 1.680165 2.682956 19 8 0 -5.176249 -0.636979 0.462716 20 8 0 -5.176253 1.678824 0.462726 21 6 0 -5.787483 0.520919 1.059487 22 1 0 -6.847368 0.520918 0.764764 23 1 0 -5.596496 0.520914 2.142504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604743 0.000000 4 C 1.342040 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161974 0.000000 6 H 2.161974 3.446355 2.249805 1.078176 2.616666 7 C 2.448767 1.553766 2.543812 2.843702 3.268116 8 H 2.808981 2.217048 3.365697 3.345795 3.358852 9 C 2.843701 2.543812 1.553765 2.448767 3.841346 10 H 3.345795 3.365698 2.217047 2.808981 4.209971 11 H 3.364013 3.711633 1.107136 2.202320 4.330942 12 H 2.202320 1.107136 3.711633 3.364013 2.479745 13 C 2.861108 2.535104 1.550695 2.472577 3.854841 14 H 3.865602 3.291471 2.180661 3.436722 4.890232 15 H 3.277567 3.287206 2.183263 2.762415 4.128395 16 C 2.472577 1.550695 2.535104 2.861109 3.289268 17 H 3.436722 2.180661 3.291470 3.865602 4.219959 18 H 2.762415 2.183263 3.287205 3.277567 3.313143 19 O 4.144457 3.492236 2.482668 3.750816 5.172230 20 O 3.750817 2.482668 3.492236 4.144457 4.548877 21 C 4.480510 3.371783 3.371784 4.480510 5.439987 22 H 5.456985 4.344113 4.344113 5.456985 6.380094 23 H 4.683613 3.506015 3.506015 4.683613 5.658261 6 7 8 9 10 6 H 0.000000 7 C 3.841346 0.000000 8 H 4.209971 1.106824 0.000000 9 C 3.268115 1.557464 2.249307 0.000000 10 H 3.358851 2.249307 2.461902 1.106823 0.000000 11 H 2.479745 3.513835 4.264336 2.200610 2.514427 12 H 4.330942 2.200611 2.514428 3.513835 4.264337 13 C 3.289269 2.969051 4.015013 2.531860 3.509814 14 H 4.219959 3.369875 4.460620 2.778762 3.761910 15 H 3.313143 3.976437 4.972717 3.493004 4.361193 16 C 3.854841 2.531860 3.509815 2.969051 4.015013 17 H 4.890232 2.778761 3.761911 3.369874 4.460619 18 H 4.128395 3.493004 4.361193 3.976437 4.972716 19 O 4.548877 2.385646 3.127587 1.443789 2.020029 20 O 5.172231 1.443789 2.020030 2.385646 3.127587 21 C 5.439988 2.353849 3.118193 2.353850 3.118193 22 H 6.380093 3.158735 3.667850 3.158735 3.667849 23 H 5.658261 2.944497 3.880464 2.944497 3.880464 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504529 0.000000 14 H 2.525019 4.197603 1.104779 0.000000 15 H 2.513242 4.181821 1.103603 1.769640 0.000000 16 C 3.504529 2.200353 1.544144 2.196359 2.190440 17 H 4.197602 2.525020 2.196358 2.333626 2.922691 18 H 4.181820 2.513241 2.190440 2.922691 2.318495 19 O 2.798273 4.357591 2.927537 2.590082 3.935449 20 O 4.357591 2.798273 3.485170 3.480337 4.566940 21 C 3.955174 3.955174 3.273537 2.841969 4.345533 22 H 4.815892 4.815892 4.348747 3.824279 5.406883 23 H 4.072070 4.072071 2.918398 2.275657 3.886120 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103602 1.769640 0.000000 19 O 3.485170 3.480336 4.566939 0.000000 20 O 2.927538 2.590081 3.935449 2.315803 0.000000 21 C 3.273537 2.841968 4.345532 1.438913 1.438913 22 H 4.348748 3.824279 5.406883 2.055382 2.055383 23 H 2.918399 2.275656 3.886120 2.083029 2.083030 21 22 23 21 C 0.000000 22 H 1.100099 0.000000 23 H 1.099728 1.860873 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 2.021264 0.671020 -0.659328 2 6 0 0.793140 1.302372 -0.029480 3 6 0 0.793140 -1.302371 -0.029480 4 6 0 2.021264 -0.671020 -0.659327 5 1 0 2.801478 1.308333 -1.043463 6 1 0 2.801479 -1.308333 -1.043462 7 6 0 -0.417658 0.778732 -0.850429 8 1 0 -0.455708 1.230950 -1.859939 9 6 0 -0.417657 -0.778732 -0.850429 10 1 0 -0.455707 -1.230952 -1.859938 11 1 0 0.818674 -2.409157 -0.040562 12 1 0 0.818674 2.409158 -0.040564 13 6 0 0.693956 -0.772071 1.424343 14 1 0 -0.224649 -1.166813 1.894322 15 1 0 1.540731 -1.159247 2.016800 16 6 0 0.693956 0.772073 1.424342 17 1 0 -0.224649 1.166813 1.894321 18 1 0 1.540730 1.159248 2.016799 19 8 0 -1.675372 -1.157902 -0.251335 20 8 0 -1.675372 1.157901 -0.251336 21 6 0 -2.295380 0.000000 0.336307 22 1 0 -3.350781 -0.000001 0.025911 23 1 0 -2.120462 0.000000 1.422035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947712 1.1846612 1.0819672 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819634750485 1.268043737620 -1.245948805579 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.819634750485 1.268043737620 -1.245948805579 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.819634750485 1.268043737620 -1.245948805579 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819634750485 1.268043737620 -1.245948805579 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498816580948 2.461125757376 -0.055709140636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498816580948 2.461125757376 -0.055709140636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498816580948 2.461125757376 -0.055709140636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498816580948 2.461125757376 -0.055709140636 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498817004768 -2.461125159233 -0.055708656796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498817004768 -2.461125159233 -0.055708656796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498817004768 -2.461125159233 -0.055708656796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498817004768 -2.461125159233 -0.055708656796 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819634848628 -1.268044321786 -1.245948212683 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.819634848628 -1.268044321786 -1.245948212683 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.819634848628 -1.268044321786 -1.245948212683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819634848628 -1.268044321786 -1.245948212683 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.294026932961 2.472390801401 -1.971858497045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.294026932961 2.472390801401 -1.971858497045 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294027322586 -2.472391319890 -1.971857907713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.294027322586 -2.472391319890 -1.971857907713 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789259618963 1.471589553567 -1.607078693665 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.789259618963 1.471589553567 -1.607078693665 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.789259618963 1.471589553567 -1.607078693665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789259618963 1.471589553567 -1.607078693665 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.861162741204 2.326158351827 -3.514775720081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.861162741204 2.326158351827 -3.514775720081 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789258221126 -1.471590868296 -1.607078056273 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.789258221126 -1.471590868296 -1.607078056273 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.789258221126 -1.471590868296 -1.607078056273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789258221126 -1.471590868296 -1.607078056273 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861161963728 -2.326162194220 -3.514772721022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861161963728 -2.326162194220 -3.514772721022 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.547070074157 -4.552647758258 -0.076651808452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.547070074157 -4.552647758258 -0.076651808452 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.547070078183 4.552648013813 -0.076654955712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.547070078183 4.552648013813 -0.076654955712 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.311386360074 -1.459003471555 2.691617537952 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.311386360074 -1.459003471555 2.691617537952 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.311386360074 -1.459003471555 2.691617537952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.311386360074 -1.459003471555 2.691617537952 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.424524829484 -2.204956621125 3.579750026937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.424524829484 -2.204956621125 3.579750026937 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.911559790160 -2.190659153126 3.811199922769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.911559790160 -2.190659153126 3.811199922769 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.311386813554 1.459005798216 2.691617046413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.311386813554 1.459005798216 2.691617046413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.311386813554 1.459005798216 2.691617046413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.311386813554 1.459005798216 2.691617046413 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.424525974850 2.204957415503 3.579748162829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.424525974850 2.204957415503 3.579748162829 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.911558601399 2.190661437385 3.811198192536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.911558601399 2.190661437385 3.811198192536 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165993376708 -2.188116977333 -0.474955200784 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.165993376708 -2.188116977333 -0.474955200784 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.165993376708 -2.188116977333 -0.474955200784 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165993376708 -2.188116977333 -0.474955200784 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165994573190 2.188116470428 -0.474956907199 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165994573190 2.188116470428 -0.474956907199 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165994573190 2.188116470428 -0.474956907199 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165994573190 2.188116470428 -0.474956907199 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.337638984763 0.000000109966 0.635528609130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.337638984763 0.000000109966 0.635528609130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.337638984763 0.000000109966 0.635528609130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.337638984763 0.000000109966 0.635528609130 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.332058576396 -0.000001499219 0.048964919592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.332058576396 -0.000001499219 0.048964919592 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.007092316224 -0.000000234094 2.687257482049 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.007092316224 -0.000000234094 2.687257482049 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0950009668 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= 7.05D-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=164757679. 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) = -500.580150620 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.98000 -0.86154 -0.74911 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44837 -0.43071 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13059 0.13835 0.14128 0.15484 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24380 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31420 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42256 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54797 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83013 Alpha virt. eigenvalues -- 0.83964 0.84422 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93345 Alpha virt. eigenvalues -- 0.93735 0.94214 0.96159 1.03092 1.03660 Alpha virt. eigenvalues -- 1.07407 1.10335 1.11325 1.16165 1.17377 Alpha virt. eigenvalues -- 1.20401 1.22201 1.25948 1.30556 1.33190 Alpha virt. eigenvalues -- 1.37715 1.39365 1.49006 1.49440 1.53748 Alpha virt. eigenvalues -- 1.58189 1.58978 1.63593 1.64038 1.67746 Alpha virt. eigenvalues -- 1.69804 1.71820 1.73113 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79274 1.82319 1.82697 1.86574 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02528 2.04843 2.05056 2.07235 2.10120 Alpha virt. eigenvalues -- 2.11818 2.12481 2.18807 2.19846 2.20266 Alpha virt. eigenvalues -- 2.23597 2.25143 2.30635 2.35070 2.37164 Alpha virt. eigenvalues -- 2.38493 2.40623 2.42826 2.43747 2.44717 Alpha virt. eigenvalues -- 2.47301 2.53445 2.57481 2.60846 2.66171 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78614 2.82348 2.87192 2.89512 2.91318 Alpha virt. eigenvalues -- 2.99828 3.15189 3.99706 4.17099 4.18440 Alpha virt. eigenvalues -- 4.26433 4.28140 4.41661 4.42824 4.55704 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02835 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 2 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 3 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00104 -0.00046 0.00017 0.00057 0.00049 7 3PX 0.00059 0.00024 -0.00030 -0.00022 -0.00003 8 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 9 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 17 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 18 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 20 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 21 3S 0.00050 0.00013 -0.00141 0.00331 -0.00735 22 3PX 0.00018 0.00028 0.00033 -0.00180 0.00265 23 3PY -0.00021 -0.00004 0.00080 -0.00065 0.00253 24 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 26 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 28 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 30 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 31 3 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 32 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 33 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 35 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 36 3S -0.00049 0.00014 -0.00141 0.00331 0.00735 37 3PX -0.00017 0.00028 0.00033 -0.00179 -0.00265 38 3PY -0.00021 0.00005 -0.00080 0.00065 0.00253 39 3PZ -0.00001 -0.00026 -0.00060 -0.00052 -0.00021 40 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 41 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 42 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 43 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 47 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 48 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00103 -0.00049 0.00017 0.00057 -0.00049 52 3PX -0.00058 0.00026 -0.00030 -0.00022 0.00003 53 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 54 3PZ 0.00019 -0.00005 0.00013 0.00006 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 60 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 62 2S -0.00017 -0.00003 0.00016 -0.00001 0.00013 63 6 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 64 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00018 0.70242 -0.70242 66 2S 0.00009 0.00015 -0.00041 0.03503 -0.03653 67 2PX -0.00024 -0.00018 0.00003 -0.00036 0.00026 68 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 69 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 70 3S -0.00166 -0.00118 0.00131 -0.01058 0.02665 71 3PX 0.00123 0.00062 -0.00063 -0.00027 0.00017 72 3PY -0.00025 -0.00036 -0.00045 -0.00072 -0.00519 73 3PZ -0.00047 -0.00015 0.00087 -0.00158 0.00538 74 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 75 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 76 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 77 4XY -0.00006 -0.00007 0.00003 -0.00005 -0.00001 78 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 79 4YZ 0.00003 0.00005 -0.00001 -0.00012 -0.00002 80 8 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 81 2S 0.00000 0.00008 0.00020 0.00147 -0.00075 82 9 C 1S -0.00001 0.00000 -0.00018 0.70203 0.70281 83 2S -0.00008 0.00015 -0.00041 0.03501 0.03655 84 2PX 0.00023 -0.00019 0.00003 -0.00036 -0.00026 85 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 86 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 87 3S 0.00161 -0.00124 0.00131 -0.01057 -0.02666 88 3PX -0.00121 0.00066 -0.00063 -0.00027 -0.00017 89 3PY -0.00024 0.00037 0.00045 0.00072 -0.00519 90 3PZ 0.00046 -0.00017 0.00087 -0.00158 -0.00538 91 4XX -0.00019 0.00014 0.00007 -0.00615 -0.00588 92 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 93 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 94 4XY -0.00006 0.00007 -0.00003 0.00005 -0.00001 95 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 96 4YZ 0.00003 -0.00005 0.00001 0.00012 -0.00002 97 10 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 98 2S 0.00000 0.00008 0.00020 0.00147 0.00075 99 11 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 100 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 102 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 103 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 104 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 105 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 106 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 107 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 108 3S 0.00019 0.00038 0.00110 0.00006 0.00067 109 3PX -0.00021 -0.00007 -0.00034 -0.00053 -0.00153 110 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 111 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 112 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 113 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 114 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 115 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 116 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00006 117 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 119 2S 0.00010 -0.00018 -0.00021 -0.00038 -0.00045 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 121 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 122 16 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 123 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 124 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 125 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 126 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 127 3S -0.00017 0.00038 0.00110 0.00006 -0.00067 128 3PX 0.00021 -0.00008 -0.00034 -0.00053 0.00153 129 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 130 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 131 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 132 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 133 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 135 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 136 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 138 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 139 18 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00008 140 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 141 19 O 1S -0.68918 0.71449 -0.00010 -0.00007 -0.00019 142 2S -0.01781 0.01854 -0.00013 -0.00015 -0.00071 143 2PX -0.00021 0.00022 0.00009 -0.00008 -0.00006 144 2PY -0.00057 0.00057 -0.00002 0.00000 -0.00002 145 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 146 3S -0.00913 0.00938 0.00191 0.00142 0.00587 147 3PX -0.00034 0.00020 -0.00062 0.00065 0.00168 148 3PY -0.00021 0.00039 0.00000 -0.00030 0.00068 149 3PZ 0.00008 -0.00007 0.00038 -0.00031 -0.00014 150 4XX 0.00573 -0.00591 -0.00024 -0.00037 -0.00052 151 4YY 0.00572 -0.00599 -0.00052 -0.00006 -0.00050 152 4ZZ 0.00571 -0.00590 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 154 4XZ -0.00001 0.00005 0.00016 0.00021 0.00027 155 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 156 20 O 1S 0.71449 0.68919 -0.00010 -0.00007 0.00019 157 2S 0.01847 0.01789 -0.00013 -0.00015 0.00071 158 2PX 0.00022 0.00021 0.00009 -0.00008 0.00006 159 2PY -0.00059 -0.00055 0.00002 0.00000 -0.00002 160 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 161 3S 0.00946 0.00905 0.00191 0.00142 -0.00587 162 3PX 0.00034 0.00019 -0.00062 0.00065 -0.00168 163 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 164 3PZ -0.00009 -0.00007 0.00038 -0.00031 0.00014 165 4XX -0.00594 -0.00570 -0.00024 -0.00037 0.00052 166 4YY -0.00593 -0.00578 -0.00052 -0.00006 0.00050 167 4ZZ -0.00592 -0.00569 -0.00009 -0.00021 0.00047 168 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 169 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 170 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 171 21 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 172 2S 0.00001 0.00033 0.04859 -0.00066 0.00000 173 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 174 2PY 0.00041 -0.00001 0.00000 0.00000 0.00017 175 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 176 3S -0.00005 -0.00293 -0.01442 0.00258 0.00000 177 3PX -0.00001 -0.00055 -0.00109 0.00150 0.00000 178 3PY -0.00111 0.00002 0.00000 0.00000 -0.00002 179 3PZ 0.00001 0.00067 0.00011 -0.00037 0.00000 180 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 181 4YY 0.00001 0.00042 -0.00875 -0.00006 0.00000 182 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 183 4XY 0.00015 0.00000 0.00000 0.00000 0.00002 184 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 185 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 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-0.00038 0.00764 0.00946 0.02229 0.00988 175 2PZ -0.00010 0.00196 0.00198 0.00991 -0.00015 176 3S 0.00104 -0.01576 0.00137 0.00991 0.00209 177 3PX 0.00014 -0.00160 -0.00035 0.00497 0.00193 178 3PY -0.00015 0.00057 0.00428 0.00078 0.00592 179 3PZ 0.00009 -0.00095 0.00230 0.00424 0.00334 180 4XX 0.00001 -0.00028 -0.00001 0.00012 0.00031 181 4YY -0.00007 0.00183 0.00141 -0.00042 0.00153 182 4ZZ 0.00001 -0.00018 0.00020 0.00001 0.00006 183 4XY -0.00004 0.00090 -0.00010 0.00222 0.00134 184 4XZ -0.00001 0.00021 0.00001 0.00089 -0.00002 185 4YZ -0.00005 0.00103 0.00128 0.00221 -0.00011 186 22 H 1S 0.00000 -0.00006 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00135 -0.00467 -0.00122 0.00058 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00025 189 2S 0.00003 -0.00039 0.00075 -0.00090 -0.00810 161 162 163 164 165 161 3S 0.79716 162 3PX 0.00000 0.24474 163 3PY 0.00000 0.00000 0.28029 164 3PZ 0.00000 0.00000 0.00000 0.35369 165 4XX -0.00223 0.00000 0.00000 0.00000 0.00102 166 4YY -0.01349 0.00000 0.00000 0.00000 -0.00007 167 4ZZ -0.00741 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00096 -0.00026 -0.00279 -0.00034 0.00000 172 2S -0.01536 0.00275 0.02828 0.00332 -0.00005 173 2PX 0.00266 -0.00323 0.01571 0.00150 -0.00011 174 2PY 0.00706 0.00885 0.01990 0.01209 -0.00039 175 2PZ 0.00245 0.00126 0.01433 -0.00452 -0.00001 176 3S -0.06230 0.00050 0.02218 0.00280 0.00015 177 3PX -0.00517 -0.00035 0.00788 0.00280 -0.00038 178 3PY -0.00340 0.00475 -0.00002 0.00940 -0.00033 179 3PZ -0.00441 0.00367 0.00688 0.00999 -0.00018 180 4XX -0.00152 -0.00101 0.00058 0.00126 0.00003 181 4YY 0.00592 0.00185 -0.00081 0.00241 -0.00012 182 4ZZ -0.00139 0.00098 0.00005 -0.00133 -0.00002 183 4XY 0.00067 0.00046 0.00097 0.00095 0.00000 184 4XZ 0.00011 -0.00003 0.00060 0.00013 0.00000 185 4YZ 0.00089 0.00089 0.00100 0.00082 -0.00004 186 22 H 1S -0.00188 -0.00455 -0.00044 0.00051 0.00011 187 2S -0.00337 -0.01753 -0.00322 0.00263 0.00082 188 23 H 1S -0.00169 0.00049 -0.00064 -0.00623 -0.00001 189 2S -0.00401 0.00366 -0.00315 -0.03226 -0.00025 166 167 168 169 170 166 4YY 0.00273 167 4ZZ -0.00001 0.00069 168 4XY 0.00000 0.00000 0.00143 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 171 21 C 1S -0.00014 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00259 0.00003 0.00068 0.00012 0.00082 173 2PX 0.00183 0.00008 0.00002 0.00001 0.00054 174 2PY 0.00164 -0.00001 0.00025 0.00012 0.00082 175 2PZ 0.00158 -0.00006 0.00033 0.00002 0.00003 176 3S 0.00286 0.00055 0.00024 0.00002 0.00031 177 3PX 0.00095 0.00013 0.00014 0.00006 0.00012 178 3PY 0.00020 0.00038 0.00004 -0.00001 0.00006 179 3PZ 0.00089 -0.00016 0.00010 0.00002 0.00025 180 4XX 0.00000 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00006 -0.00005 0.00009 -0.00004 0.00009 182 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 183 4XY 0.00012 -0.00002 -0.00001 0.00000 0.00011 184 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00015 0.00000 0.00005 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00023 -0.00003 0.00000 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00001 0.00002 189 2S -0.00011 0.00061 0.00001 0.00006 -0.00019 171 172 173 174 175 171 21 C 1S 2.05011 172 2S -0.01437 0.34381 173 2PX 0.00000 0.00000 0.41751 174 2PY 0.00000 0.00000 0.00000 0.29217 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42082 176 3S -0.02831 0.21430 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08915 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04386 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07688 180 4XX -0.00140 0.00026 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00767 0.00000 0.00000 0.00000 182 4ZZ -0.00139 -0.00012 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03395 0.09194 0.00000 0.00889 187 2S -0.00135 0.01965 0.05401 0.00000 0.00627 188 23 H 1S -0.00190 0.03317 0.00323 0.00000 0.09644 189 2S -0.00095 0.01523 0.00267 0.00000 0.06040 176 177 178 179 180 176 3S 0.23643 177 3PX 0.00000 0.06445 178 3PY 0.00000 0.00000 0.03169 179 3PZ 0.00000 0.00000 0.00000 0.06029 180 4XX 0.00138 0.00000 0.00000 0.00000 0.00297 181 4YY -0.00778 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00165 0.00000 0.00000 0.00000 -0.00051 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03969 0.04723 0.00000 0.00082 0.00787 187 2S 0.02554 0.03977 0.00000 -0.00020 0.00794 188 23 H 1S 0.04257 0.00095 0.00000 0.03937 -0.00139 189 2S 0.02355 0.00077 0.00000 0.02391 -0.00544 181 182 183 184 185 181 4YY 0.00348 182 4ZZ -0.00049 0.00343 183 4XY 0.00000 0.00000 0.00247 184 4XZ 0.00000 0.00000 0.00000 0.00111 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 186 22 H 1S -0.00134 -0.00152 0.00000 0.00138 0.00000 187 2S -0.00241 -0.00482 0.00000 0.00027 0.00000 188 23 H 1S -0.00150 0.00908 0.00000 0.00036 0.00000 189 2S -0.00365 0.01069 0.00000 0.00002 0.00000 186 187 188 189 186 22 H 1S 0.22307 187 2S 0.11290 0.15573 188 23 H 1S -0.00057 -0.00982 0.22413 189 2S -0.01130 -0.04072 0.12467 0.21054 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.70488 3 2PX 0.69045 4 2PY 0.76705 5 2PZ 0.60092 6 3S 0.53067 7 3PX 0.24939 8 3PY 0.19221 9 3PZ 0.38194 10 4XX -0.00030 11 4YY 0.00401 12 4ZZ -0.01907 13 4XY 0.01285 14 4XZ 0.00401 15 4YZ 0.00737 16 2 C 1S 1.99294 17 2S 0.68084 18 2PX 0.69001 19 2PY 0.71648 20 2PZ 0.68497 21 3S 0.59651 22 3PX 0.22557 23 3PY 0.29774 24 3PZ 0.23638 25 4XX -0.00531 26 4YY 0.01078 27 4ZZ -0.00429 28 4XY 0.00608 29 4XZ 0.01050 30 4YZ 0.00602 31 3 C 1S 1.99294 32 2S 0.68084 33 2PX 0.69001 34 2PY 0.71648 35 2PZ 0.68497 36 3S 0.59651 37 3PX 0.22556 38 3PY 0.29774 39 3PZ 0.23638 40 4XX -0.00531 41 4YY 0.01078 42 4ZZ -0.00429 43 4XY 0.00608 44 4XZ 0.01050 45 4YZ 0.00602 46 4 C 1S 1.99208 47 2S 0.70488 48 2PX 0.69045 49 2PY 0.76705 50 2PZ 0.60092 51 3S 0.53067 52 3PX 0.24939 53 3PY 0.19221 54 3PZ 0.38194 55 4XX -0.00030 56 4YY 0.00401 57 4ZZ -0.01907 58 4XY 0.01285 59 4XZ 0.00401 60 4YZ 0.00737 61 5 H 1S 0.53331 62 2S 0.33536 63 6 H 1S 0.53331 64 2S 0.33536 65 7 C 1S 1.99268 66 2S 0.69944 67 2PX 0.60002 68 2PY 0.70469 69 2PZ 0.70238 70 3S 0.49553 71 3PX 0.13859 72 3PY 0.23587 73 3PZ 0.25933 74 4XX 0.00418 75 4YY 0.00016 76 4ZZ 0.00671 77 4XY 0.01002 78 4XZ 0.01446 79 4YZ 0.00833 80 8 H 1S 0.53413 81 2S 0.32285 82 9 C 1S 1.99268 83 2S 0.69944 84 2PX 0.60002 85 2PY 0.70469 86 2PZ 0.70238 87 3S 0.49553 88 3PX 0.13859 89 3PY 0.23587 90 3PZ 0.25933 91 4XX 0.00418 92 4YY 0.00016 93 4ZZ 0.00671 94 4XY 0.01002 95 4XZ 0.01446 96 4YZ 0.00833 97 10 H 1S 0.53413 98 2S 0.32285 99 11 H 1S 0.53041 100 2S 0.33999 101 12 H 1S 0.53041 102 2S 0.33999 103 13 C 1S 1.99223 104 2S 0.67978 105 2PX 0.72120 106 2PY 0.68692 107 2PZ 0.68536 108 3S 0.59803 109 3PX 0.34392 110 3PY 0.26670 111 3PZ 0.27942 112 4XX 0.00531 113 4YY -0.00238 114 4ZZ -0.00164 115 4XY 0.00691 116 4XZ 0.00981 117 4YZ 0.00720 118 14 H 1S 0.52739 119 2S 0.32446 120 15 H 1S 0.52873 121 2S 0.33076 122 16 C 1S 1.99223 123 2S 0.67978 124 2PX 0.72120 125 2PY 0.68692 126 2PZ 0.68536 127 3S 0.59802 128 3PX 0.34392 129 3PY 0.26670 130 3PZ 0.27942 131 4XX 0.00531 132 4YY -0.00238 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00981 136 4YZ 0.00720 137 17 H 1S 0.52739 138 2S 0.32446 139 18 H 1S 0.52873 140 2S 0.33076 141 19 O 1S 1.99238 142 2S 0.89470 143 2PX 0.89254 144 2PY 0.95050 145 2PZ 1.05846 146 3S 1.02988 147 3PX 0.49956 148 3PY 0.56966 149 3PZ 0.62494 150 4XX 0.00431 151 4YY -0.00294 152 4ZZ -0.01010 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89470 158 2PX 0.89254 159 2PY 0.95050 160 2PZ 1.05846 161 3S 1.02988 162 3PX 0.49956 163 3PY 0.56966 164 3PZ 0.62494 165 4XX 0.00431 166 4YY -0.00294 167 4ZZ -0.01010 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99201 172 2S 0.71118 173 2PX 0.71506 174 2PY 0.52792 175 2PZ 0.72083 176 3S 0.46399 177 3PX 0.24104 178 3PY 0.11154 179 3PZ 0.23828 180 4XX 0.01222 181 4YY 0.00252 182 4ZZ 0.01380 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01892 186 22 H 1S 0.53862 187 2S 0.31222 188 23 H 1S 0.54190 189 2S 0.32931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983992 0.343009 -0.049412 0.652711 0.367391 -0.047090 2 C 0.343009 5.068230 0.008571 -0.049412 -0.044066 0.005331 3 C -0.049412 0.008571 5.068230 0.343009 0.005331 -0.044066 4 C 0.652711 -0.049412 0.343009 4.983992 -0.047090 0.367391 5 H 0.367391 -0.044066 0.005331 -0.047090 0.592850 -0.006086 6 H -0.047090 0.005331 -0.044066 0.367391 -0.006086 0.592850 7 C -0.036269 0.344424 -0.046611 -0.016836 0.002528 -0.000006 8 H 0.001914 -0.057210 0.003153 0.001162 0.000257 0.000006 9 C -0.016836 -0.046611 0.344424 -0.036269 -0.000006 0.002528 10 H 0.001162 0.003153 -0.057210 0.001914 0.000006 0.000257 11 H 0.006466 -0.000038 0.369554 -0.033904 -0.000115 -0.006160 12 H -0.033904 0.369554 -0.000038 0.006466 -0.006160 -0.000115 13 C -0.034142 -0.039874 0.345118 -0.027272 -0.000178 0.003723 14 H 0.000925 0.001512 -0.033160 0.005231 0.000021 -0.000204 15 H 0.002037 0.001718 -0.030136 -0.004725 -0.000009 0.000541 16 C -0.027272 0.345118 -0.039874 -0.034142 0.003723 -0.000178 17 H 0.005231 -0.033160 0.001512 0.000925 -0.000204 0.000021 18 H -0.004725 -0.030136 0.001718 0.002037 0.000541 -0.000009 19 O 0.000858 -0.001102 -0.046709 0.002647 0.000003 -0.000059 20 O 0.002647 -0.046709 -0.001102 0.000858 -0.000059 0.000003 21 C -0.000136 0.000737 0.000737 -0.000136 0.000001 0.000001 22 H 0.000015 -0.000397 -0.000397 0.000015 0.000000 0.000000 23 H -0.000113 0.002585 0.002585 -0.000113 0.000001 0.000001 7 8 9 10 11 12 1 C -0.036269 0.001914 -0.016836 0.001162 0.006466 -0.033904 2 C 0.344424 -0.057210 -0.046611 0.003153 -0.000038 0.369554 3 C -0.046611 0.003153 0.344424 -0.057210 0.369554 -0.000038 4 C -0.016836 0.001162 -0.036269 0.001914 -0.033904 0.006466 5 H 0.002528 0.000257 -0.000006 0.000006 -0.000115 -0.006160 6 H -0.000006 0.000006 0.002528 0.000257 -0.006160 -0.000115 7 C 4.901022 0.374900 0.326110 -0.034081 0.005106 -0.035562 8 H 0.374900 0.607904 -0.034081 -0.005360 -0.000130 -0.004831 9 C 0.326110 -0.034081 4.901021 0.374900 -0.035562 0.005106 10 H -0.034081 -0.005360 0.374900 0.607903 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035562 -0.004831 0.608525 0.000001 12 H -0.035562 -0.004831 0.005106 -0.000130 0.000001 0.608525 13 C -0.024030 0.000035 -0.025017 0.005566 -0.040295 0.005117 14 H 0.002702 -0.000033 -0.010013 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004391 -0.000132 -0.002431 -0.000147 16 C -0.025017 0.005566 -0.024030 0.000035 0.005117 -0.040295 17 H -0.010013 0.000240 0.002702 -0.000033 -0.000133 -0.001192 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002431 19 O -0.031225 0.002535 0.219200 -0.044339 0.000920 -0.000068 20 O 0.219200 -0.044339 -0.031225 0.002535 -0.000068 0.000920 21 C -0.053652 0.005781 -0.053652 0.005781 -0.000360 -0.000360 22 H 0.002730 0.000197 0.002730 0.000197 -0.000002 -0.000002 23 H 0.002399 -0.000561 0.002399 -0.000561 0.000074 0.000074 13 14 15 16 17 18 1 C -0.034142 0.000925 0.002037 -0.027272 0.005231 -0.004725 2 C -0.039874 0.001512 0.001718 0.345118 -0.033160 -0.030136 3 C 0.345118 -0.033160 -0.030136 -0.039874 0.001512 0.001718 4 C -0.027272 0.005231 -0.004725 -0.034142 0.000925 0.002037 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024030 0.002702 0.000180 -0.025017 -0.010013 0.004390 8 H 0.000035 -0.000033 0.000008 0.005566 0.000240 -0.000132 9 C -0.025017 -0.010013 0.004391 -0.024030 0.002702 0.000180 10 H 0.005566 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040295 -0.001192 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040295 -0.001192 -0.002431 13 C 5.092549 0.360282 0.368145 0.356047 -0.034263 -0.031223 14 H 0.360282 0.592706 -0.035501 -0.034263 -0.010888 0.004335 15 H 0.368145 -0.035501 0.593587 -0.031223 0.004335 -0.011337 16 C 0.356047 -0.034263 -0.031223 5.092548 0.360282 0.368145 17 H -0.034263 -0.010888 0.004335 0.360282 0.592706 -0.035501 18 H -0.031223 0.004335 -0.011337 0.368145 -0.035501 0.593586 19 O -0.002133 0.010284 0.000184 0.000940 -0.000406 -0.000018 20 O 0.000940 -0.000406 -0.000018 -0.002133 0.010284 0.000184 21 C 0.000535 -0.000867 0.000027 0.000535 -0.000867 0.000027 22 H 0.000143 0.000141 -0.000002 0.000143 0.000141 -0.000002 23 H -0.000996 0.000132 0.000003 -0.000996 0.000132 0.000003 19 20 21 22 23 1 C 0.000858 0.002647 -0.000136 0.000015 -0.000113 2 C -0.001102 -0.046709 0.000737 -0.000397 0.002585 3 C -0.046709 -0.001102 0.000737 -0.000397 0.002585 4 C 0.002647 0.000858 -0.000136 0.000015 -0.000113 5 H 0.000003 -0.000059 0.000001 0.000000 0.000001 6 H -0.000059 0.000003 0.000001 0.000000 0.000001 7 C -0.031225 0.219200 -0.053652 0.002730 0.002399 8 H 0.002535 -0.044339 0.005781 0.000197 -0.000561 9 C 0.219200 -0.031225 -0.053652 0.002730 0.002399 10 H -0.044339 0.002535 0.005781 0.000197 -0.000561 11 H 0.000920 -0.000068 -0.000360 -0.000002 0.000074 12 H -0.000068 0.000920 -0.000360 -0.000002 0.000074 13 C -0.002133 0.000940 0.000535 0.000143 -0.000996 14 H 0.010284 -0.000406 -0.000867 0.000141 0.000132 15 H 0.000184 -0.000018 0.000027 -0.000002 0.000003 16 C 0.000940 -0.002133 0.000535 0.000143 -0.000996 17 H -0.000406 0.010284 -0.000867 0.000141 0.000132 18 H -0.000018 0.000184 0.000027 -0.000002 0.000003 19 O 8.286446 -0.046022 0.254596 -0.034337 -0.052502 20 O -0.046022 8.286445 0.254596 -0.034337 -0.052502 21 C 0.254596 0.254596 4.661529 0.371665 0.347563 22 H -0.034337 -0.034337 0.371665 0.604613 -0.062414 23 H -0.052502 -0.052502 0.347563 -0.062414 0.684014 Mulliken charges: 1 1 C -0.118458 2 C -0.145227 3 C -0.145227 4 C -0.118458 5 H 0.131321 6 H 0.131321 7 C 0.127611 8 H 0.143020 9 C 0.127611 10 H 0.143020 11 H 0.129606 12 H 0.129606 13 C -0.278776 14 H 0.148151 15 H 0.140506 16 C -0.278776 17 H 0.148150 18 H 0.140506 19 O -0.519692 20 O -0.519691 21 C 0.205921 22 H 0.149159 23 H 0.128794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012863 2 C -0.015621 3 C -0.015621 4 C 0.012864 7 C 0.270631 9 C 0.270631 13 C 0.009880 16 C 0.009881 19 O -0.519692 20 O -0.519691 21 C 0.483874 Electronic spatial extent (au): = 1324.8508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3619 Y= 0.0000 Z= 0.1184 Tot= 1.3670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5380 YY= -66.7359 ZZ= -63.3275 XY= 0.0000 XZ= -2.0303 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3291 YY= -1.8688 ZZ= 1.5396 XY= 0.0000 XZ= -2.0303 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3107 YYY= 0.0000 ZZZ= -2.6944 XYY= 9.5821 XXY= 0.0000 XXZ= 1.7834 XZZ= -6.5491 YZZ= 0.0000 YYZ= -2.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9774 YYYY= -450.9462 ZZZZ= -383.5437 XXXY= 0.0000 XXXZ= -15.5501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5214 ZZZY= 0.0000 XXYY= -234.0316 XXZZ= -209.4365 YYZZ= -136.5780 XXYZ= 0.0000 YYXZ= -4.0937 ZZXY= 0.0000 N-N= 6.750950009668D+02 E-N=-2.515352849645D+03 KE= 4.958005751262D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147655 29.026823 2 O -19.147651 29.026775 3 O -10.277608 15.889734 4 O -10.240722 15.887568 5 O -10.240543 15.896267 6 O -10.193956 15.895417 7 O -10.193927 15.886181 8 O -10.185457 15.874846 9 O -10.184630 15.888812 10 O -10.183843 15.882919 11 O -10.183648 15.889398 12 O -1.066291 2.259707 13 O -0.979995 2.722349 14 O -0.861542 1.371630 15 O -0.749115 1.541430 16 O -0.748111 1.508425 17 O -0.740322 1.544855 18 O -0.638042 1.723936 19 O -0.614169 1.554464 20 O -0.590716 1.503602 21 O -0.586747 1.471057 22 O -0.525084 0.984267 23 O -0.507937 1.065279 24 O -0.495007 1.515882 25 O -0.479221 1.456060 26 O -0.448366 1.108687 27 O -0.430707 1.554873 28 O -0.428833 1.401365 29 O -0.406581 1.371334 30 O -0.403539 1.311009 31 O -0.397118 1.177207 32 O -0.385158 1.203697 33 O -0.372624 1.538909 34 O -0.352631 1.601530 35 O -0.329297 2.133694 36 O -0.321981 1.647598 37 O -0.302649 1.509740 38 O -0.301911 1.546119 39 O -0.260845 1.627164 40 O -0.259800 2.131526 41 O -0.236974 1.768153 42 V 0.011852 1.423262 43 V 0.077371 0.945475 44 V 0.096117 1.103510 45 V 0.109602 1.075700 46 V 0.122842 1.953168 47 V 0.130585 1.238054 48 V 0.138353 1.343484 49 V 0.141280 1.024604 50 V 0.154845 1.156876 51 V 0.171049 1.260582 52 V 0.171057 1.664580 53 V 0.171815 1.353797 54 V 0.198149 2.058722 55 V 0.200773 1.223644 56 V 0.209996 1.419246 57 V 0.212911 1.702106 58 V 0.224609 1.703822 59 V 0.225750 1.204355 60 V 0.241499 1.600141 61 V 0.243805 1.646194 62 V 0.253035 1.648995 63 V 0.279788 1.702711 64 V 0.314196 2.573224 65 V 0.344474 1.867236 66 V 0.395242 2.122942 67 V 0.422555 2.116141 68 V 0.486201 1.664548 69 V 0.499907 1.951616 70 V 0.514801 1.786876 71 V 0.531341 1.877661 72 V 0.547970 2.567029 73 V 0.556616 2.002392 74 V 0.562628 2.260880 75 V 0.592799 2.311513 76 V 0.598852 2.406284 77 V 0.604377 2.359411 78 V 0.622747 2.207023 79 V 0.639548 2.525975 80 V 0.640665 2.277244 81 V 0.661564 2.342207 82 V 0.676358 2.523215 83 V 0.678801 2.649923 84 V 0.710296 2.396036 85 V 0.712896 2.252057 86 V 0.768079 2.262200 87 V 0.791137 2.058074 88 V 0.805276 2.667890 89 V 0.809687 2.236455 90 V 0.828969 2.501477 91 V 0.830126 2.669776 92 V 0.839635 2.729398 93 V 0.844215 2.728765 94 V 0.852812 2.492079 95 V 0.859821 2.571815 96 V 0.865661 2.696762 97 V 0.879980 2.625979 98 V 0.897996 2.562655 99 V 0.913378 2.659168 100 V 0.913662 2.391349 101 V 0.933452 2.693350 102 V 0.937350 2.783168 103 V 0.942145 2.781162 104 V 0.961592 2.412984 105 V 1.030917 2.556584 106 V 1.036601 2.761563 107 V 1.074071 2.327784 108 V 1.103352 2.817676 109 V 1.113249 3.133830 110 V 1.161647 2.395713 111 V 1.173772 2.571284 112 V 1.204009 2.572360 113 V 1.222005 2.318185 114 V 1.259479 2.509622 115 V 1.305557 2.580326 116 V 1.331904 2.540224 117 V 1.377149 2.968688 118 V 1.393655 2.869589 119 V 1.490061 2.675604 120 V 1.494396 2.633118 121 V 1.537480 2.718290 122 V 1.581894 2.733965 123 V 1.589777 2.703083 124 V 1.635929 2.843387 125 V 1.640379 2.938057 126 V 1.677455 2.900953 127 V 1.698041 2.990581 128 V 1.718204 3.021746 129 V 1.731130 2.965976 130 V 1.761469 3.076358 131 V 1.776045 3.023768 132 V 1.792737 3.070010 133 V 1.823191 3.322639 134 V 1.826969 3.009209 135 V 1.865744 3.322113 136 V 1.897127 3.230221 137 V 1.923865 3.306246 138 V 1.932151 3.385039 139 V 1.966027 3.816291 140 V 1.990793 3.473796 141 V 2.008864 3.688970 142 V 2.025276 3.448382 143 V 2.048433 3.456713 144 V 2.050555 3.710970 145 V 2.072352 3.502598 146 V 2.101195 3.516684 147 V 2.118180 3.563408 148 V 2.124813 3.541837 149 V 2.188070 3.443976 150 V 2.198455 3.722430 151 V 2.202665 3.985540 152 V 2.235974 3.746358 153 V 2.251430 3.643248 154 V 2.306346 3.762584 155 V 2.350696 3.727590 156 V 2.371643 3.810976 157 V 2.384927 3.778139 158 V 2.406234 3.737878 159 V 2.428260 3.970157 160 V 2.437472 3.881993 161 V 2.447168 3.883092 162 V 2.473015 3.927335 163 V 2.534448 3.958686 164 V 2.574807 4.025736 165 V 2.608460 4.255077 166 V 2.661710 4.188027 167 V 2.666857 4.142298 168 V 2.697102 4.224174 169 V 2.697368 4.170070 170 V 2.731069 4.241935 171 V 2.774339 4.458733 172 V 2.786140 4.314385 173 V 2.823477 4.367713 174 V 2.871924 4.586052 175 V 2.895118 4.661402 176 V 2.913184 4.623959 177 V 2.998279 4.599315 178 V 3.151887 5.081279 179 V 3.997060 10.764645 180 V 4.170991 10.159059 181 V 4.184404 10.552585 182 V 4.264335 10.282024 183 V 4.281402 10.292590 184 V 4.416614 10.680909 185 V 4.428244 10.552755 186 V 4.557043 10.556885 187 V 4.564978 10.641376 188 V 4.709434 11.102988 189 V 5.028355 12.111290 Total kinetic energy from orbitals= 4.958005751262D+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 -0.004520189 -0.001284238 0.002625626 2 6 0.002633086 0.001821588 -0.004884121 3 6 0.002633102 -0.001821782 -0.004883665 4 6 -0.004520017 0.001284300 0.002625529 5 1 0.006906691 -0.000395264 -0.003635826 6 1 0.006906634 0.000395336 -0.003635781 7 6 -0.012755604 0.007499131 0.002948076 8 1 0.006913215 -0.006268769 0.006150475 9 6 -0.012756082 -0.007498970 0.002948367 10 1 0.006913187 0.006268714 0.006150158 11 1 -0.000235136 0.008647109 -0.001008144 12 1 -0.000235133 -0.008647012 -0.001008169 13 6 -0.003258264 -0.007550372 0.007641309 14 1 0.005225734 0.001212036 -0.003020662 15 1 -0.004057840 0.000770369 -0.004199072 16 6 -0.003259064 0.007549960 0.007641122 17 1 0.005225854 -0.001211899 -0.003020628 18 1 -0.004057410 -0.000770131 -0.004198737 19 8 -0.003219892 0.013230743 0.004619030 20 8 -0.003219817 -0.013230869 0.004618929 21 6 0.018389648 -0.000000056 -0.023790681 22 1 0.001917207 0.000000011 0.009624055 23 1 -0.007569911 0.000000065 -0.000307190 ------------------------------------------------------------------- Cartesian Forces: Max 0.023790681 RMS 0.006564837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013280661 RMS 0.003055875 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 --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07169 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23750 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39321 0.50943 RFO step: Lambda=-7.86299133D-03 EMin= 3.62553994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02360788 RMS(Int)= 0.00060305 Iteration 2 RMS(Cart)= 0.00054265 RMS(Int)= 0.00029564 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R2 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92933 R5 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R6 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R7 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R8 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92933 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R11 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R12 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R13 2.94318 -0.00465 0.00000 -0.01535 -0.01518 2.92800 R14 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R15 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R16 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R17 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R18 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R19 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R20 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R21 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R22 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R23 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R24 2.07889 -0.00442 0.00000 -0.01284 -0.01284 2.06604 R25 2.07818 -0.00162 0.00000 -0.00469 -0.00469 2.07349 A1 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A2 2.08004 0.00511 0.00000 0.03287 0.03290 2.11293 A3 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A4 1.84534 0.00091 0.00000 0.01538 0.01539 1.86073 A5 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A6 1.87398 0.00149 0.00000 0.01243 0.01246 1.88645 A7 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A8 1.90738 -0.00101 0.00000 -0.00731 -0.00733 1.90004 A9 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A10 1.84534 0.00091 0.00000 0.01538 0.01539 1.86073 A11 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A12 1.87398 0.00149 0.00000 0.01243 0.01246 1.88645 A13 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A14 1.90738 -0.00101 0.00000 -0.00731 -0.00733 1.90004 A15 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A16 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A17 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A18 2.08004 0.00511 0.00000 0.03287 0.03290 2.11293 A19 1.95088 -0.00289 0.00000 -0.03678 -0.03819 1.91270 A20 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A21 1.95098 0.00334 0.00000 0.03568 0.03559 1.98656 A22 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A23 1.81441 0.00223 0.00000 0.04237 0.04304 1.85746 A24 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A25 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A26 1.95088 -0.00289 0.00000 -0.03678 -0.03818 1.91270 A27 1.95098 0.00334 0.00000 0.03568 0.03559 1.98656 A28 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A29 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A30 1.81441 0.00223 0.00000 0.04237 0.04304 1.85746 A31 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90626 A32 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A34 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A35 1.93618 0.00125 0.00000 0.01244 0.01234 1.94852 A36 1.92925 0.00113 0.00000 0.01000 0.00993 1.93918 A37 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A38 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90626 A39 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A40 1.93617 0.00125 0.00000 0.01244 0.01235 1.94852 A41 1.92925 0.00113 0.00000 0.01000 0.00992 1.93918 A42 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A43 1.91079 -0.00024 0.00000 -0.00813 -0.00787 1.90292 A44 1.91079 -0.00024 0.00000 -0.00813 -0.00787 1.90292 A45 1.87036 0.00362 0.00000 0.01845 0.01820 1.88856 A46 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A47 1.91204 0.00106 0.00000 0.00967 0.00951 1.92155 A48 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A49 1.91204 0.00106 0.00000 0.00966 0.00951 1.92155 A50 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 D1 -1.03112 0.00087 0.00000 0.00301 0.00277 -1.02835 D2 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13073 D3 1.00377 0.00086 0.00000 0.00802 0.00811 1.01188 D4 2.12559 0.00020 0.00000 -0.00151 -0.00173 2.12386 D5 0.01337 0.00044 0.00000 0.00821 0.00811 0.02148 D6 -2.12270 0.00019 0.00000 0.00350 0.00360 -2.11910 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12522 -0.00084 0.00000 -0.00552 -0.00531 -3.13053 D9 3.12522 0.00084 0.00000 0.00552 0.00531 3.13053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25064 0.00278 0.00000 0.07031 0.06982 -1.18083 D12 0.97661 -0.00051 0.00000 -0.00054 -0.00039 0.97622 D13 3.00684 -0.00029 0.00000 0.01793 0.01814 3.02498 D14 0.89167 0.00201 0.00000 0.05861 0.05806 0.94973 D15 3.11893 -0.00129 0.00000 -0.01223 -0.01215 3.10678 D16 -1.13403 -0.00107 0.00000 0.00624 0.00638 -1.12765 D17 3.02039 0.00106 0.00000 0.05135 0.05080 3.07119 D18 -1.03554 -0.00223 0.00000 -0.01949 -0.01941 -1.05495 D19 0.99468 -0.00202 0.00000 -0.00102 -0.00087 0.99381 D20 -0.95493 -0.00015 0.00000 -0.00561 -0.00575 -0.96068 D21 -3.08422 -0.00087 0.00000 -0.01392 -0.01396 -3.09818 D22 1.16879 -0.00019 0.00000 -0.00834 -0.00834 1.16045 D23 1.03876 0.00119 0.00000 0.01527 0.01519 1.05395 D24 -1.09053 0.00048 0.00000 0.00696 0.00698 -1.08355 D25 -3.12070 0.00115 0.00000 0.01254 0.01259 -3.10810 D26 -3.11773 0.00019 0.00000 -0.00010 -0.00025 -3.11798 D27 1.03617 -0.00053 0.00000 -0.00841 -0.00846 1.02771 D28 -0.99400 0.00014 0.00000 -0.00283 -0.00285 -0.99685 D29 1.03112 -0.00087 0.00000 -0.00301 -0.00277 1.02835 D30 -2.12559 -0.00020 0.00000 0.00151 0.00173 -2.12386 D31 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13073 D32 -0.01337 -0.00044 0.00000 -0.00821 -0.00811 -0.02148 D33 -1.00377 -0.00086 0.00000 -0.00802 -0.00811 -1.01188 D34 2.12270 -0.00019 0.00000 -0.00350 -0.00360 2.11910 D35 -0.97661 0.00051 0.00000 0.00054 0.00039 -0.97622 D36 1.25065 -0.00278 0.00000 -0.07031 -0.06982 1.18083 D37 -3.00684 0.00029 0.00000 -0.01793 -0.01815 -3.02498 D38 -3.11893 0.00129 0.00000 0.01223 0.01216 -3.10678 D39 -0.89167 -0.00201 0.00000 -0.05861 -0.05806 -0.94973 D40 1.13403 0.00107 0.00000 -0.00624 -0.00638 1.12765 D41 1.03554 0.00223 0.00000 0.01949 0.01941 1.05495 D42 -3.02039 -0.00106 0.00000 -0.05135 -0.05080 -3.07119 D43 -0.99468 0.00202 0.00000 0.00102 0.00087 -0.99381 D44 3.08422 0.00087 0.00000 0.01392 0.01396 3.09818 D45 -1.16879 0.00019 0.00000 0.00834 0.00834 -1.16045 D46 0.95493 0.00015 0.00000 0.00561 0.00575 0.96068 D47 1.09053 -0.00048 0.00000 -0.00696 -0.00698 1.08355 D48 3.12070 -0.00115 0.00000 -0.01254 -0.01259 3.10810 D49 -1.03876 -0.00119 0.00000 -0.01527 -0.01519 -1.05395 D50 -1.03617 0.00053 0.00000 0.00841 0.00846 -1.02771 D51 0.99400 -0.00014 0.00000 0.00283 0.00285 0.99685 D52 3.11773 -0.00019 0.00000 0.00010 0.00025 3.11798 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.20429 0.00442 0.00000 0.07571 0.07538 -2.12891 D55 2.10123 0.00320 0.00000 0.04016 0.04000 2.14123 D56 2.20429 -0.00442 0.00000 -0.07571 -0.07538 2.12891 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.97766 -0.00123 0.00000 -0.03555 -0.03538 -2.01304 D59 -2.10123 -0.00320 0.00000 -0.04016 -0.04000 -2.14123 D60 1.97766 0.00123 0.00000 0.03556 0.03538 2.01304 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.88125 -0.00143 0.00000 -0.01779 -0.01786 -1.89911 D63 2.29477 -0.00109 0.00000 -0.01845 -0.01928 2.27549 D64 0.19579 -0.00028 0.00000 -0.00323 -0.00310 0.19269 D65 1.88125 0.00143 0.00000 0.01779 0.01785 1.89911 D66 -0.19579 0.00028 0.00000 0.00323 0.00310 -0.19269 D67 -2.29477 0.00109 0.00000 0.01845 0.01928 -2.27549 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11182 0.00002 0.00000 0.00030 0.00023 2.11204 D70 -2.11318 0.00123 0.00000 0.01672 0.01675 -2.09643 D71 -2.11182 -0.00002 0.00000 -0.00030 -0.00023 -2.11204 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.05819 0.00121 0.00000 0.01641 0.01653 2.07472 D74 2.11318 -0.00123 0.00000 -0.01672 -0.01675 2.09643 D75 -2.05819 -0.00121 0.00000 -0.01641 -0.01653 -2.07472 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32171 0.00049 0.00000 -0.00122 -0.00104 0.32067 D78 2.32969 0.00481 0.00000 0.04415 0.04459 2.37427 D79 -1.75132 -0.00345 0.00000 -0.02865 -0.02878 -1.78009 D80 -0.32171 -0.00049 0.00000 0.00122 0.00104 -0.32067 D81 -2.32968 -0.00481 0.00000 -0.04415 -0.04459 -2.37427 D82 1.75132 0.00345 0.00000 0.02865 0.02878 1.78009 Item Value Threshold Converged? Maximum Force 0.013281 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131252 0.001800 NO RMS Displacement 0.023652 0.001200 NO Predicted change in Energy=-4.235442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485484 1.189225 -0.006110 2 6 0 -2.703973 1.812862 0.651913 3 6 0 -2.703969 -0.771010 0.651902 4 6 0 -1.485481 -0.147364 -0.006116 5 1 0 -0.694523 1.807799 -0.422016 6 1 0 -0.694519 -0.765932 -0.422028 7 6 0 -3.941093 1.295641 -0.125857 8 1 0 -3.937924 1.710602 -1.137548 9 6 0 -3.941091 -0.253787 -0.125864 10 1 0 -3.937920 -0.668739 -1.137558 11 1 0 -2.678462 -1.863964 0.625648 12 1 0 -2.678469 2.905816 0.625669 13 6 0 -2.778778 -0.255764 2.113220 14 1 0 -3.677042 -0.659729 2.592456 15 1 0 -1.922601 -0.650034 2.670224 16 6 0 -2.778781 1.297603 2.113227 17 1 0 -3.677046 1.701560 2.592466 18 1 0 -1.922605 1.691871 2.670235 19 8 0 -5.196796 -0.630286 0.463939 20 8 0 -5.196800 1.672132 0.463949 21 6 0 -5.804766 0.520919 1.033737 22 1 0 -6.865823 0.520919 0.770164 23 1 0 -5.665952 0.520915 2.122165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518761 0.000000 3 C 2.400043 2.583872 0.000000 4 C 1.336589 2.400043 1.518760 0.000000 5 H 1.086844 2.278429 3.441138 2.149709 0.000000 6 H 2.149709 3.441138 2.278429 1.086844 2.573731 7 C 2.460830 1.550132 2.531093 2.850725 3.300035 8 H 2.750718 2.176066 3.298965 3.278208 3.322812 9 C 2.850725 2.531094 1.550132 2.460830 3.857207 10 H 3.278208 3.298966 2.176066 2.750718 4.143050 11 H 3.338305 3.677008 1.093567 2.183814 4.302959 12 H 2.183814 1.093567 3.677008 3.338305 2.497864 13 C 2.872658 2.533817 1.551299 2.485147 3.876833 14 H 3.869639 3.290330 2.173708 3.437736 4.906236 15 H 3.276692 3.278716 2.167671 2.757997 4.136553 16 C 2.485147 1.551299 2.533817 2.872659 3.321429 17 H 3.437737 2.173708 3.290330 3.869639 4.241914 18 H 2.757997 2.167671 3.278716 3.276692 3.329210 19 O 4.159977 3.495493 2.503861 3.772005 5.196118 20 O 3.772005 2.503861 3.495493 4.159977 4.590624 21 C 4.492673 3.380802 3.380802 4.492673 5.467161 22 H 5.476978 4.359369 4.359369 5.476978 6.415785 23 H 4.738408 3.550223 3.550223 4.738408 5.730971 6 7 8 9 10 6 H 0.000000 7 C 3.857207 0.000000 8 H 4.143050 1.093490 0.000000 9 C 3.300035 1.549429 2.209602 0.000000 10 H 3.322812 2.209602 2.379341 1.093490 0.000000 11 H 2.497865 3.484552 4.180027 2.179833 2.474610 12 H 4.302959 2.179833 2.474610 3.484552 4.180027 13 C 3.321429 2.961639 3.972116 2.522791 3.475877 14 H 4.241914 3.358932 4.427127 2.761118 3.739137 15 H 3.329210 3.959550 4.912561 3.471228 4.308256 16 C 3.876834 2.522791 3.475877 2.961639 3.972116 17 H 4.906237 2.761118 3.739137 3.358931 4.427127 18 H 4.136553 3.471228 4.308256 3.959550 4.912561 19 O 4.590625 2.373573 3.103108 1.437503 2.037410 20 O 5.196117 1.437503 2.037410 2.373573 3.103107 21 C 5.467162 2.327687 3.100793 2.327687 3.100793 22 H 6.415785 3.155486 3.691518 3.155486 3.691518 23 H 5.730971 2.937506 3.876488 2.937506 3.876488 11 12 13 14 15 11 H 0.000000 12 H 4.769780 0.000000 13 C 2.192998 3.495491 0.000000 14 H 2.513101 4.192673 1.095323 0.000000 15 H 2.495043 4.170805 1.094871 1.756191 0.000000 16 C 3.495491 2.192998 1.553367 2.206282 2.199222 17 H 4.192673 2.513102 2.206282 2.361289 2.934982 18 H 4.170805 2.495044 2.199222 2.934982 2.341905 19 O 2.808935 4.344208 2.950798 2.615551 3.948220 20 O 4.344208 2.808935 3.504812 3.503966 4.580446 21 C 3.953224 3.953224 3.305317 2.889766 4.372691 22 H 4.821052 4.821052 4.371610 3.857850 5.423726 23 H 4.105156 4.105156 2.989830 2.360266 3.960324 16 17 18 19 20 16 C 0.000000 17 H 1.095323 0.000000 18 H 1.094871 1.756191 0.000000 19 O 3.504812 3.503966 4.580446 0.000000 20 O 2.950798 2.615550 3.948220 2.302418 0.000000 21 C 3.305317 2.889765 4.372691 1.421116 1.421116 22 H 4.371610 3.857849 5.423726 2.050536 2.050536 23 H 2.989829 2.360265 3.960324 2.072459 2.072458 21 22 23 21 C 0.000000 22 H 1.093304 0.000000 23 H 1.097244 1.807650 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 2.027621 0.668294 -0.668431 2 6 0 0.799495 1.291936 -0.028579 3 6 0 0.799495 -1.291936 -0.028579 4 6 0 2.027621 -0.668294 -0.668431 5 1 0 2.824672 1.286866 -1.072547 6 1 0 2.824672 -1.286866 -1.072547 7 6 0 -0.425939 0.774714 -0.824635 8 1 0 -0.407744 1.189670 -1.836168 9 6 0 -0.425939 -0.774714 -0.824634 10 1 0 -0.407744 -1.189671 -1.836168 11 1 0 0.825387 -2.384890 -0.054446 12 1 0 0.825387 2.384890 -0.054447 13 6 0 0.702991 -0.776683 1.431465 14 1 0 -0.202291 -1.180645 1.897309 15 1 0 1.550801 -1.170952 2.001125 16 6 0 0.702991 0.776683 1.431465 17 1 0 -0.202292 1.180644 1.897309 18 1 0 1.550801 1.170953 2.001125 19 8 0 -1.690266 -1.151209 -0.253544 20 8 0 -1.690266 1.151209 -0.253545 21 6 0 -2.306629 0.000000 0.307156 22 1 0 -3.363655 0.000000 0.027854 23 1 0 -2.183995 0.000000 1.397526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131646 1.1750543 1.0761458 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 675.8692919145 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000130 0.000000 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=164757679. 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) = -500.584501590 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.002322395 0.003882663 0.000547461 2 6 0.000830902 0.000360939 -0.001075692 3 6 0.000830901 -0.000360969 -0.001075581 4 6 -0.002322344 -0.003882650 0.000547374 5 1 0.000592321 -0.000881744 -0.000162324 6 1 0.000592312 0.000881733 -0.000162305 7 6 -0.004550908 0.002816892 0.001487216 8 1 0.000655643 -0.000476456 -0.000642999 9 6 -0.004551021 -0.002816938 0.001487188 10 1 0.000655654 0.000476463 -0.000643005 11 1 -0.000143250 -0.000325676 0.000211059 12 1 -0.000143264 0.000325685 0.000211090 13 6 0.000493169 -0.000848952 0.001464813 14 1 -0.000185553 0.000444002 -0.000570193 15 1 0.000097813 0.000524283 0.000117835 16 6 0.000493083 0.000848886 0.001464814 17 1 -0.000185511 -0.000443977 -0.000570192 18 1 0.000097842 -0.000524252 0.000117863 19 8 0.002371855 0.005073921 0.000392787 20 8 0.002371799 -0.005073828 0.000392745 21 6 0.008296609 0.000000011 -0.008076830 22 1 -0.002120424 -0.000000015 0.001998414 23 1 -0.001855232 -0.000000021 0.002538466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296609 RMS 0.002204808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079271 RMS 0.000929454 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6626D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20796 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36126 0.36216 0.36262 Eigenvalues --- 0.39321 0.39450 0.51659 RFO step: Lambda=-5.88951115D-04 EMin= 3.65404845D-03 Quartic linear search produced a step of 0.10729. Iteration 1 RMS(Cart)= 0.00882977 RMS(Int)= 0.00009009 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R2 2.52579 0.00265 -0.00111 0.00544 0.00433 2.53012 R3 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R4 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R5 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R6 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R7 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R8 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R9 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R10 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R11 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R12 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R13 2.92800 0.00059 -0.00163 0.00648 0.00485 2.93284 R14 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R15 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R16 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R17 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R18 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R19 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R20 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R21 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R22 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R23 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R24 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07027 R25 2.07349 0.00228 -0.00050 0.00764 0.00714 2.08063 A1 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A3 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A4 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A5 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A6 1.88645 0.00004 0.00134 -0.00073 0.00061 1.88705 A7 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A8 1.90004 0.00008 -0.00079 0.00015 -0.00064 1.89941 A9 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A10 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A11 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A12 1.88645 0.00004 0.00134 -0.00073 0.00061 1.88705 A13 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A14 1.90004 0.00008 -0.00079 0.00015 -0.00064 1.89941 A15 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A16 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A17 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A18 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A19 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A20 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A21 1.98656 -0.00025 0.00382 -0.00701 -0.00319 1.98337 A22 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A23 1.85746 0.00068 0.00462 0.00813 0.01283 1.87029 A24 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A25 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A26 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A27 1.98656 -0.00025 0.00382 -0.00701 -0.00319 1.98337 A28 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A29 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A30 1.85746 0.00068 0.00462 0.00813 0.01283 1.87029 A31 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A32 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A33 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A34 1.86075 0.00028 0.00018 0.00471 0.00488 1.86563 A35 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A36 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A37 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A38 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A39 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A40 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A41 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A42 1.86075 0.00028 0.00018 0.00471 0.00488 1.86563 A43 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90104 A44 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90104 A45 1.88856 0.00104 0.00195 0.00301 0.00489 1.89344 A46 1.89498 0.00031 0.00230 0.00486 0.00702 1.90199 A47 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A48 1.89498 0.00031 0.00230 0.00486 0.00702 1.90199 A49 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A50 1.94113 -0.00227 -0.00809 -0.02224 -0.03031 1.91081 D1 -1.02835 -0.00004 0.00030 -0.00065 -0.00039 -1.02874 D2 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D3 1.01188 -0.00026 0.00087 -0.00424 -0.00337 1.00851 D4 2.12386 0.00012 -0.00019 0.00558 0.00538 2.12924 D5 0.02148 0.00006 0.00087 0.00429 0.00517 0.02664 D6 -2.11910 -0.00010 0.00039 0.00199 0.00241 -2.11669 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D9 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.18083 0.00014 0.00749 0.00053 0.00797 -1.17286 D12 0.97622 0.00008 -0.00004 -0.00051 -0.00053 0.97569 D13 3.02498 -0.00057 0.00195 -0.00700 -0.00504 3.01994 D14 0.94973 0.00029 0.00623 0.00333 0.00950 0.95923 D15 3.10678 0.00023 -0.00130 0.00229 0.00100 3.10778 D16 -1.12765 -0.00043 0.00068 -0.00420 -0.00351 -1.13116 D17 3.07119 0.00040 0.00545 0.00479 0.01017 3.08136 D18 -1.05495 0.00034 -0.00208 0.00374 0.00167 -1.05328 D19 0.99381 -0.00032 -0.00009 -0.00275 -0.00284 0.99097 D20 -0.96068 0.00026 -0.00062 0.00461 0.00398 -0.95670 D21 -3.09818 0.00058 -0.00150 0.01270 0.01120 -3.08698 D22 1.16045 0.00018 -0.00089 0.00620 0.00531 1.16576 D23 1.05395 -0.00043 0.00163 -0.00344 -0.00182 1.05213 D24 -1.08355 -0.00012 0.00075 0.00465 0.00540 -1.07815 D25 -3.10810 -0.00051 0.00135 -0.00185 -0.00049 -3.10860 D26 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D27 1.02771 0.00018 -0.00091 0.00763 0.00672 1.03442 D28 -0.99685 -0.00021 -0.00031 0.00113 0.00083 -0.99602 D29 1.02835 0.00004 -0.00030 0.00065 0.00039 1.02874 D30 -2.12386 -0.00012 0.00019 -0.00558 -0.00538 -2.12924 D31 3.13073 0.00010 -0.00135 0.00194 0.00061 3.13134 D32 -0.02148 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D33 -1.01188 0.00026 -0.00087 0.00424 0.00337 -1.00851 D34 2.11910 0.00010 -0.00039 -0.00199 -0.00241 2.11669 D35 -0.97622 -0.00008 0.00004 0.00051 0.00053 -0.97569 D36 1.18083 -0.00014 -0.00749 -0.00053 -0.00797 1.17286 D37 -3.02498 0.00057 -0.00195 0.00700 0.00504 -3.01994 D38 -3.10678 -0.00023 0.00130 -0.00229 -0.00100 -3.10778 D39 -0.94973 -0.00029 -0.00623 -0.00333 -0.00950 -0.95923 D40 1.12765 0.00043 -0.00068 0.00420 0.00351 1.13116 D41 1.05495 -0.00034 0.00208 -0.00374 -0.00167 1.05328 D42 -3.07119 -0.00040 -0.00545 -0.00479 -0.01017 -3.08136 D43 -0.99381 0.00032 0.00009 0.00275 0.00284 -0.99097 D44 3.09818 -0.00058 0.00150 -0.01270 -0.01120 3.08698 D45 -1.16045 -0.00018 0.00089 -0.00620 -0.00531 -1.16576 D46 0.96068 -0.00026 0.00062 -0.00461 -0.00398 0.95670 D47 1.08355 0.00012 -0.00075 -0.00465 -0.00540 1.07815 D48 3.10810 0.00051 -0.00135 0.00185 0.00049 3.10860 D49 -1.05395 0.00043 -0.00163 0.00344 0.00182 -1.05213 D50 -1.02771 -0.00018 0.00091 -0.00763 -0.00672 -1.03442 D51 0.99685 0.00021 0.00031 -0.00113 -0.00083 0.99602 D52 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12891 -0.00007 0.00809 -0.00232 0.00573 -2.12319 D55 2.14123 -0.00048 0.00429 -0.00898 -0.00470 2.13652 D56 2.12891 0.00007 -0.00809 0.00232 -0.00573 2.12319 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.01304 -0.00040 -0.00380 -0.00666 -0.01043 -2.02347 D59 -2.14123 0.00048 -0.00429 0.00898 0.00470 -2.13652 D60 2.01304 0.00040 0.00380 0.00666 0.01043 2.02347 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89911 0.00016 -0.00192 0.01016 0.00821 -1.89089 D63 2.27549 -0.00018 -0.00207 0.00568 0.00349 2.27898 D64 0.19269 -0.00002 -0.00033 0.00656 0.00623 0.19891 D65 1.89911 -0.00016 0.00192 -0.01016 -0.00821 1.89089 D66 -0.19269 0.00002 0.00033 -0.00656 -0.00623 -0.19891 D67 -2.27549 0.00018 0.00207 -0.00568 -0.00349 -2.27898 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11204 -0.00036 0.00002 -0.00764 -0.00762 2.10442 D70 -2.09643 -0.00033 0.00180 -0.00714 -0.00534 -2.10176 D71 -2.11204 0.00036 -0.00002 0.00764 0.00762 -2.10442 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07472 0.00003 0.00177 0.00050 0.00229 2.07700 D74 2.09643 0.00033 -0.00180 0.00714 0.00534 2.10176 D75 -2.07472 -0.00003 -0.00177 -0.00050 -0.00229 -2.07700 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32067 0.00025 -0.00011 0.01210 0.01203 0.33270 D78 2.37427 0.00137 0.00478 0.02220 0.02707 2.40134 D79 -1.78009 -0.00102 -0.00309 0.00103 -0.00210 -1.78219 D80 -0.32067 -0.00025 0.00011 -0.01210 -0.01203 -0.33270 D81 -2.37427 -0.00137 -0.00478 -0.02220 -0.02707 -2.40134 D82 1.78009 0.00102 0.00309 -0.00103 0.00210 1.78219 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058799 0.001800 NO RMS Displacement 0.008844 0.001200 NO Predicted change in Energy=-3.404234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493354 1.190370 -0.006982 2 6 0 -2.707053 1.815915 0.650709 3 6 0 -2.707049 -0.774064 0.650697 4 6 0 -1.493352 -0.148509 -0.006988 5 1 0 -0.694207 1.799551 -0.422752 6 1 0 -0.694203 -0.757684 -0.422763 7 6 0 -3.941454 1.296924 -0.129462 8 1 0 -3.930053 1.705149 -1.143561 9 6 0 -3.941452 -0.255069 -0.129469 10 1 0 -3.930049 -0.663285 -1.143572 11 1 0 -2.682068 -1.866610 0.625388 12 1 0 -2.682076 2.908462 0.625409 13 6 0 -2.784489 -0.256484 2.113572 14 1 0 -3.687681 -0.655910 2.584627 15 1 0 -1.932252 -0.648629 2.676633 16 6 0 -2.784491 1.298323 2.113579 17 1 0 -3.687685 1.697742 2.584637 18 1 0 -1.932256 1.690465 2.676644 19 8 0 -5.189869 -0.625798 0.460451 20 8 0 -5.189873 1.667643 0.460461 21 6 0 -5.784365 0.520919 1.033521 22 1 0 -6.855005 0.520919 0.801279 23 1 0 -5.645561 0.520915 2.125758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515562 0.000000 3 C 2.400958 2.589979 0.000000 4 C 1.338879 2.400958 1.515562 0.000000 5 H 1.087475 2.281257 3.439087 2.146260 0.000000 6 H 2.146260 3.439087 2.281257 1.087475 2.557236 7 C 2.453477 1.549763 2.534047 2.845607 3.298980 8 H 2.737574 2.174259 3.295694 3.265786 3.316501 9 C 2.845607 2.534047 1.549763 2.453477 3.853839 10 H 3.265786 3.295694 2.174259 2.737574 4.129869 11 H 3.340368 3.682697 1.093125 2.182846 4.300108 12 H 2.182846 1.093125 3.682697 3.340368 2.505982 13 C 2.873529 2.537874 1.553669 2.485049 3.876790 14 H 3.865263 3.288099 2.171562 3.433512 4.902500 15 H 3.282734 3.283088 2.172662 2.764883 4.139146 16 C 2.485049 1.553669 2.537874 2.873529 3.324679 17 H 3.433512 2.171562 3.288099 3.865263 4.244486 18 H 2.764883 2.172662 3.283088 3.282734 3.339299 19 O 4.145019 3.487483 2.494509 3.756400 5.183951 20 O 3.756400 2.494509 3.487483 4.145019 4.583500 21 C 4.465825 3.360567 3.360567 4.465825 5.446590 22 H 5.463401 4.348010 4.348010 5.463401 6.410037 23 H 4.715673 3.533783 3.533783 4.715673 5.713643 6 7 8 9 10 6 H 0.000000 7 C 3.853839 0.000000 8 H 4.129869 1.093241 0.000000 9 C 3.298980 1.551993 2.207027 0.000000 10 H 3.316501 2.207027 2.368434 1.093241 0.000000 11 H 2.505982 3.487663 4.176615 2.180119 2.476826 12 H 4.300108 2.180119 2.476826 3.487663 4.176615 13 C 3.324679 2.963587 3.971050 2.523845 3.476605 14 H 4.244486 3.353243 4.419585 2.755247 3.736076 15 H 3.339299 3.961848 4.911758 3.473612 4.311076 16 C 3.876790 2.523845 3.476605 2.963587 3.971050 17 H 4.902500 2.755247 3.736076 3.353243 4.419585 18 H 4.139147 3.473612 4.311076 3.961848 4.911758 19 O 4.583500 2.367149 3.097306 1.429682 2.039961 20 O 5.183951 1.429682 2.039961 2.367149 3.097306 21 C 5.446590 2.313230 3.095248 2.313230 3.095248 22 H 6.410037 3.155509 3.706770 3.155509 3.706770 23 H 5.713643 2.931243 3.877348 2.931243 3.877348 11 12 13 14 15 11 H 0.000000 12 H 4.775072 0.000000 13 C 2.194923 3.498857 0.000000 14 H 2.513099 4.189812 1.094162 0.000000 15 H 2.500662 4.174045 1.094131 1.757853 0.000000 16 C 3.498857 2.194923 1.554807 2.203784 2.198628 17 H 4.189812 2.513099 2.203784 2.353652 2.931802 18 H 4.174045 2.500662 2.198628 2.931802 2.339094 19 O 2.802835 4.336730 2.941948 2.601845 3.940057 20 O 4.336730 2.802835 3.495842 3.488203 4.570408 21 C 3.935875 3.935876 3.281787 2.861284 4.348153 22 H 4.810886 4.810886 4.346903 3.820628 5.396136 23 H 4.090681 4.090681 2.964832 2.329973 3.931915 16 17 18 19 20 16 C 0.000000 17 H 1.094162 0.000000 18 H 1.094131 1.757853 0.000000 19 O 3.495842 3.488203 4.570408 0.000000 20 O 2.941947 2.601845 3.940058 2.293441 0.000000 21 C 3.281787 2.861284 4.348153 1.413080 1.413080 22 H 4.346903 3.820628 5.396136 2.050316 2.050316 23 H 2.964832 2.329973 3.931915 2.072643 2.072643 21 22 23 21 C 0.000000 22 H 1.095538 0.000000 23 H 1.101022 1.793599 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 2.020084 0.669439 -0.666081 2 6 0 0.796093 1.294989 -0.027754 3 6 0 0.796093 -1.294989 -0.027754 4 6 0 2.020084 -0.669440 -0.666081 5 1 0 2.825735 1.278618 -1.069107 6 1 0 2.825735 -1.278618 -1.069107 7 6 0 -0.425761 0.775997 -0.827431 8 1 0 -0.398253 1.184217 -1.841223 9 6 0 -0.425761 -0.775997 -0.827431 10 1 0 -0.398253 -1.184217 -1.841223 11 1 0 0.821470 -2.387536 -0.052658 12 1 0 0.821470 2.387536 -0.052659 13 6 0 0.695427 -0.777403 1.433704 14 1 0 -0.215134 -1.176826 1.890355 15 1 0 1.538611 -1.169547 2.010233 16 6 0 0.695427 0.777404 1.433704 17 1 0 -0.215134 1.176826 1.890355 18 1 0 1.538611 1.169547 2.010233 19 8 0 -1.683392 -1.146720 -0.257414 20 8 0 -1.683392 1.146720 -0.257414 21 6 0 -2.286914 0.000000 0.306135 22 1 0 -3.353729 0.000000 0.056916 23 1 0 -2.165477 0.000000 1.400439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115995 1.1829808 1.0836946 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 677.1170248762 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000690 0.000000 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=164757679. 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) = -500.584850719 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026115 0.001059923 0.000232426 2 6 0.001100226 -0.000593070 -0.000432950 3 6 0.001100231 0.000593093 -0.000432944 4 6 0.000026119 -0.001059922 0.000232411 5 1 -0.000181629 -0.000434580 0.000045659 6 1 -0.000181628 0.000434574 0.000045665 7 6 -0.000799897 0.001280073 0.000996993 8 1 -0.000139039 0.000278813 -0.000612923 9 6 -0.000799922 -0.001280109 0.000996973 10 1 -0.000139030 -0.000278805 -0.000612897 11 1 -0.000146587 -0.000595400 0.000173848 12 1 -0.000146588 0.000595391 0.000173857 13 6 0.000134917 0.000256970 -0.000114788 14 1 -0.000328795 -0.000111910 0.000197528 15 1 0.000313967 0.000006489 0.000051571 16 6 0.000134968 -0.000256960 -0.000114764 17 1 -0.000328805 0.000111904 0.000197532 18 1 0.000313936 -0.000006501 0.000051543 19 8 0.000547172 0.001236910 -0.000676393 20 8 0.000547146 -0.001236874 -0.000676391 21 6 -0.000244361 -0.000000003 -0.000589723 22 1 -0.000855034 -0.000000002 0.000020088 23 1 0.000046520 -0.000000004 0.000847679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280109 RMS 0.000561523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845721 RMS 0.000280078 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= -3.49D-04 DEPred=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5462D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01274 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08451 0.08767 0.08868 0.10193 0.10269 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20750 0.23680 0.24185 Eigenvalues --- 0.25476 0.25786 0.27271 0.27767 0.27804 Eigenvalues --- 0.30067 0.32583 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35729 0.36090 0.36216 0.36761 Eigenvalues --- 0.38159 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60725822D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03287 -0.03287 Iteration 1 RMS(Cart)= 0.00474083 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R2 2.53012 0.00052 0.00014 0.00124 0.00138 2.53150 R3 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R4 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R5 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R6 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R7 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R8 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R9 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R10 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R11 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R12 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R13 2.93284 0.00083 0.00016 0.00309 0.00325 2.93609 R14 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R15 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R16 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R17 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R18 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R19 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R20 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R21 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R22 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R23 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R24 2.07027 0.00083 0.00014 0.00261 0.00275 2.07301 R25 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 A1 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A2 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A3 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A4 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A5 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A6 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A7 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A8 1.89941 0.00021 -0.00002 0.00134 0.00131 1.90072 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A10 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A11 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A12 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A13 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A14 1.89941 0.00021 -0.00002 0.00134 0.00131 1.90072 A15 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A16 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A17 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A18 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A19 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A20 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A21 1.98337 0.00070 -0.00011 0.00577 0.00567 1.98903 A22 1.95347 0.00016 -0.00022 -0.00115 -0.00136 1.95211 A23 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A24 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A25 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A26 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A27 1.98337 0.00070 -0.00011 0.00577 0.00567 1.98903 A28 1.95347 0.00016 -0.00022 -0.00115 -0.00136 1.95211 A29 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A30 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A31 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A32 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A33 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A34 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A35 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A36 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A37 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A38 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A39 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A40 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A41 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A42 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A43 1.90104 0.00082 -0.00006 0.00360 0.00354 1.90459 A44 1.90104 0.00082 -0.00006 0.00360 0.00354 1.90459 A45 1.89344 -0.00080 0.00016 -0.00299 -0.00283 1.89061 A46 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A47 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A48 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A49 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A50 1.91081 -0.00014 -0.00100 -0.00274 -0.00373 1.90708 D1 -1.02874 -0.00011 -0.00001 -0.00031 -0.00032 -1.02906 D2 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D3 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D4 2.12924 -0.00008 0.00018 -0.00150 -0.00133 2.12791 D5 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D6 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12582 D9 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12582 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17286 -0.00005 0.00026 0.00213 0.00239 -1.17047 D12 0.97569 -0.00001 -0.00002 -0.00024 -0.00025 0.97544 D13 3.01994 -0.00018 -0.00017 0.00088 0.00072 3.02066 D14 0.95923 0.00010 0.00031 0.00443 0.00474 0.96397 D15 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D16 -1.13116 -0.00004 -0.00012 0.00319 0.00307 -1.12809 D17 3.08136 0.00011 0.00033 0.00330 0.00363 3.08499 D18 -1.05328 0.00015 0.00005 0.00093 0.00099 -1.05229 D19 0.99097 -0.00002 -0.00009 0.00205 0.00196 0.99292 D20 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D21 -3.08698 -0.00003 0.00037 -0.00155 -0.00118 -3.08817 D22 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16328 D23 1.05213 0.00000 -0.00006 -0.00040 -0.00046 1.05167 D24 -1.07815 0.00001 0.00018 -0.00154 -0.00137 -1.07952 D25 -3.10860 -0.00005 -0.00002 -0.00265 -0.00267 -3.11126 D26 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D27 1.03442 -0.00001 0.00022 -0.00199 -0.00177 1.03266 D28 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D29 1.02874 0.00011 0.00001 0.00031 0.00032 1.02906 D30 -2.12924 0.00008 -0.00018 0.00150 0.00133 -2.12791 D31 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D32 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D33 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D34 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D35 -0.97569 0.00001 0.00002 0.00024 0.00025 -0.97544 D36 1.17286 0.00005 -0.00026 -0.00213 -0.00239 1.17047 D37 -3.01994 0.00018 0.00017 -0.00088 -0.00072 -3.02066 D38 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D39 -0.95923 -0.00010 -0.00031 -0.00443 -0.00474 -0.96397 D40 1.13116 0.00004 0.00012 -0.00319 -0.00307 1.12809 D41 1.05328 -0.00015 -0.00005 -0.00093 -0.00099 1.05229 D42 -3.08136 -0.00011 -0.00033 -0.00330 -0.00363 -3.08499 D43 -0.99097 0.00002 0.00009 -0.00205 -0.00196 -0.99292 D44 3.08698 0.00003 -0.00037 0.00155 0.00118 3.08817 D45 -1.16576 0.00009 -0.00017 0.00266 0.00249 -1.16328 D46 0.95670 0.00004 -0.00013 0.00041 0.00028 0.95698 D47 1.07815 -0.00001 -0.00018 0.00154 0.00137 1.07952 D48 3.10860 0.00005 0.00002 0.00265 0.00267 3.11126 D49 -1.05213 0.00000 0.00006 0.00040 0.00046 -1.05167 D50 -1.03442 0.00001 -0.00022 0.00199 0.00177 -1.03266 D51 0.99602 0.00006 -0.00003 0.00310 0.00307 0.99909 D52 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12319 0.00013 0.00019 0.00228 0.00247 -2.12072 D55 2.13652 0.00051 -0.00015 0.00560 0.00544 2.14197 D56 2.12319 -0.00013 -0.00019 -0.00228 -0.00247 2.12072 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02347 0.00038 -0.00034 0.00332 0.00297 -2.02050 D59 -2.13652 -0.00051 0.00015 -0.00560 -0.00544 -2.14197 D60 2.02347 -0.00038 0.00034 -0.00332 -0.00297 2.02050 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89089 0.00006 0.00027 -0.00245 -0.00218 -1.89307 D63 2.27898 -0.00010 0.00011 -0.00385 -0.00374 2.27525 D64 0.19891 0.00000 0.00020 -0.00096 -0.00076 0.19815 D65 1.89089 -0.00006 -0.00027 0.00245 0.00218 1.89307 D66 -0.19891 0.00000 -0.00020 0.00096 0.00076 -0.19815 D67 -2.27898 0.00010 -0.00011 0.00385 0.00374 -2.27524 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10442 0.00005 -0.00025 0.00148 0.00123 2.10565 D70 -2.10176 0.00005 -0.00018 0.00198 0.00181 -2.09995 D71 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10565 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07700 0.00000 0.00008 0.00050 0.00058 2.07758 D74 2.10176 -0.00005 0.00018 -0.00198 -0.00181 2.09995 D75 -2.07700 0.00000 -0.00008 -0.00050 -0.00058 -2.07758 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33270 -0.00015 0.00040 -0.00221 -0.00181 0.33089 D78 2.40134 -0.00003 0.00089 0.00055 0.00144 2.40279 D79 -1.78219 0.00009 -0.00007 -0.00099 -0.00106 -1.78325 D80 -0.33270 0.00015 -0.00040 0.00221 0.00181 -0.33089 D81 -2.40134 0.00003 -0.00089 -0.00055 -0.00144 -2.40279 D82 1.78219 -0.00009 0.00007 0.00099 0.00106 1.78325 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027206 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-3.080943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493987 1.190735 -0.006567 2 6 0 -2.706036 1.816607 0.652308 3 6 0 -2.706032 -0.774756 0.652297 4 6 0 -1.493985 -0.148874 -0.006572 5 1 0 -0.694617 1.797021 -0.424911 6 1 0 -0.694613 -0.755154 -0.424922 7 6 0 -3.942848 1.297783 -0.127187 8 1 0 -3.930214 1.704985 -1.142728 9 6 0 -3.942846 -0.255928 -0.127193 10 1 0 -3.930210 -0.663122 -1.142738 11 1 0 -2.682070 -1.868183 0.628851 12 1 0 -2.682078 2.910035 0.628872 13 6 0 -2.779343 -0.256463 2.115605 14 1 0 -3.680941 -0.656258 2.590497 15 1 0 -1.923758 -0.647131 2.675195 16 6 0 -2.779345 1.298302 2.115612 17 1 0 -3.680944 1.698090 2.590508 18 1 0 -1.923762 1.688968 2.675206 19 8 0 -5.193212 -0.623855 0.457279 20 8 0 -5.193215 1.665700 0.457289 21 6 0 -5.792199 0.520919 1.027200 22 1 0 -6.863684 0.520919 0.792021 23 1 0 -5.659958 0.520915 2.121894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514891 0.000000 3 C 2.401314 2.591363 0.000000 4 C 1.339610 2.401314 1.514891 0.000000 5 H 1.087009 2.281796 3.438053 2.144879 0.000000 6 H 2.144879 3.438053 2.281796 1.087009 2.552175 7 C 2.454165 1.551288 2.536281 2.846804 3.299831 8 H 2.736880 2.175597 3.296945 3.265402 3.315542 9 C 2.846804 2.536281 1.551288 2.454165 3.854118 10 H 3.265402 3.296945 2.175597 2.736880 4.127547 11 H 3.342496 3.684943 1.093941 2.184338 4.300477 12 H 2.184338 1.093941 3.684943 3.342496 2.509832 13 C 2.872305 2.538549 1.554115 2.483417 3.875191 14 H 3.865086 3.289693 2.172811 3.432926 4.901979 15 H 3.279376 3.282383 2.172639 2.761312 4.134650 16 C 2.483417 1.554115 2.538549 2.872305 3.324014 17 H 3.432926 2.172811 3.289693 3.865086 4.245078 18 H 2.761312 2.172639 3.282383 3.279376 3.336644 19 O 4.146342 3.489976 2.499373 3.758330 5.184232 20 O 3.758330 2.499373 3.489976 4.146342 4.586165 21 C 4.471236 3.368048 3.368048 4.471236 5.451826 22 H 5.469921 4.357105 4.357105 5.469921 6.416132 23 H 4.725919 3.544595 3.544595 4.725919 5.724445 6 7 8 9 10 6 H 0.000000 7 C 3.854118 0.000000 8 H 4.127547 1.094211 0.000000 9 C 3.299831 1.553711 2.208314 0.000000 10 H 3.315542 2.208314 2.368107 1.094211 0.000000 11 H 2.509832 3.490629 4.178981 2.181862 2.479627 12 H 4.300477 2.181862 2.479627 3.490629 4.178981 13 C 3.324014 2.966402 3.973477 2.526635 3.479464 14 H 4.245078 3.357481 4.424317 2.759475 3.741554 15 H 3.336644 3.963932 4.912724 3.476081 4.313087 16 C 3.875191 2.526635 3.479464 2.966402 3.973477 17 H 4.901979 2.759475 3.741554 3.357481 4.424316 18 H 4.134650 3.476081 4.313087 3.963932 4.912724 19 O 4.586165 2.365946 3.094945 1.428424 2.038816 20 O 5.184232 1.428424 2.038816 2.365946 3.094945 21 C 5.451826 2.314352 3.094768 2.314352 3.094768 22 H 6.416132 3.159073 3.708168 3.159073 3.708168 23 H 5.724445 2.934340 3.879664 2.934340 3.879664 11 12 13 14 15 11 H 0.000000 12 H 4.778218 0.000000 13 C 2.194890 3.499507 0.000000 14 H 2.512879 4.190960 1.094640 0.000000 15 H 2.500706 4.173239 1.094435 1.759247 0.000000 16 C 3.499507 2.194890 1.554765 2.204245 2.197697 17 H 4.190960 2.512879 2.204245 2.354348 2.931713 18 H 4.173239 2.500706 2.197697 2.931713 2.336099 19 O 2.807778 4.338619 2.951573 2.615078 3.950826 20 O 4.338619 2.807778 3.503071 3.497005 4.577953 21 C 3.942003 3.942003 3.296399 2.878725 4.364065 22 H 4.818747 4.818747 4.363261 3.840588 5.414200 23 H 4.099363 4.099363 2.983672 2.349858 3.953437 16 17 18 19 20 16 C 0.000000 17 H 1.094640 0.000000 18 H 1.094435 1.759247 0.000000 19 O 3.503071 3.497005 4.577953 0.000000 20 O 2.951573 2.615078 3.950826 2.289555 0.000000 21 C 3.296399 2.878724 4.364065 1.412127 1.412127 22 H 4.363261 3.840588 5.414200 2.052568 2.052568 23 H 2.983672 2.349858 3.953437 2.073474 2.073474 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.102653 1.793745 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 2.017756 0.669805 -0.672241 2 6 0 0.797534 1.295681 -0.028633 3 6 0 0.797534 -1.295681 -0.028633 4 6 0 2.017756 -0.669805 -0.672241 5 1 0 2.822315 1.276088 -1.080522 6 1 0 2.822315 -1.276088 -1.080522 7 6 0 -0.429398 0.776855 -0.823587 8 1 0 -0.404018 1.184053 -1.838891 9 6 0 -0.429398 -0.776855 -0.823587 10 1 0 -0.404018 -1.184053 -1.838892 11 1 0 0.821787 -2.389109 -0.051772 12 1 0 0.821787 2.389109 -0.051772 13 6 0 0.705865 -0.777382 1.433638 14 1 0 -0.201623 -1.177174 1.897178 15 1 0 1.554358 -1.168050 2.003924 16 6 0 0.705864 0.777382 1.433638 17 1 0 -0.201623 1.177174 1.897178 18 1 0 1.554358 1.168049 2.003924 19 8 0 -1.687002 -1.144778 -0.254852 20 8 0 -1.687002 1.144778 -0.254852 21 6 0 -2.293092 0.000000 0.307501 22 1 0 -3.361542 0.000000 0.058892 23 1 0 -2.174601 0.000000 1.403769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116504 1.1797025 1.0812081 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 676.7337825394 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001491 0.000000 Ang= -0.17 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=164757679. 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) = -500.584876171 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000081587 -0.000003064 0.000007869 2 6 0.000160387 -0.000128494 -0.000057241 3 6 0.000160395 0.000128502 -0.000057245 4 6 -0.000081592 0.000003061 0.000007872 5 1 -0.000059774 -0.000053575 0.000022770 6 1 -0.000059774 0.000053574 0.000022771 7 6 -0.000171638 0.000355336 0.000060210 8 1 -0.000002007 0.000108259 -0.000043867 9 6 -0.000171645 -0.000355338 0.000060210 10 1 -0.000002006 -0.000108259 -0.000043867 11 1 -0.000026623 -0.000068835 0.000038479 12 1 -0.000026622 0.000068832 0.000038480 13 6 -0.000079938 0.000173426 -0.000137442 14 1 -0.000131875 -0.000008993 0.000079438 15 1 0.000027936 -0.000070894 0.000016455 16 6 -0.000079922 -0.000173419 -0.000137436 17 1 -0.000131880 0.000008990 0.000079438 18 1 0.000027930 0.000070890 0.000016447 19 8 0.000255660 -0.000255910 -0.000154764 20 8 0.000255655 0.000255914 -0.000154759 21 6 -0.000039914 -0.000000001 0.000591743 22 1 0.000111891 0.000000001 -0.000263718 23 1 0.000146941 -0.000000001 0.000008158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591743 RMS 0.000143141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328406 RMS 0.000089032 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= -2.55D-05 DEPred=-3.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5887D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01276 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05723 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08872 0.09502 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21017 0.23984 0.24198 Eigenvalues --- 0.25495 0.25788 0.27743 0.27807 0.28312 Eigenvalues --- 0.30264 0.32512 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33827 0.35225 0.36081 0.36216 0.36236 Eigenvalues --- 0.38258 0.39304 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80825687D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84520 0.16867 -0.01387 Iteration 1 RMS(Cart)= 0.00207421 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R2 2.53150 0.00002 -0.00015 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R7 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93782 R14 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R17 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R23 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R24 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07301 R25 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08390 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A3 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A4 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85623 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A6 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A7 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89964 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85623 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A12 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A13 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89964 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A19 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98903 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A22 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A23 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A24 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A27 1.98903 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A28 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A29 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A30 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A31 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A32 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A35 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A36 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A39 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A40 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A41 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A42 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A43 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A44 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A45 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89055 A46 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A47 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A48 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A49 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A50 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 D1 -1.02906 0.00000 0.00004 -0.00001 0.00004 -1.02902 D2 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D3 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D4 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12768 D5 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D6 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12610 D9 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12610 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17047 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D12 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D13 3.02066 -0.00004 -0.00018 -0.00121 -0.00139 3.01927 D14 0.96397 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D15 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11039 D16 -1.12809 0.00001 -0.00052 -0.00010 -0.00062 -1.12871 D17 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08301 D18 -1.05229 -0.00004 -0.00013 -0.00058 -0.00070 -1.05300 D19 0.99292 -0.00006 -0.00034 -0.00150 -0.00184 0.99108 D20 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D21 -3.08817 0.00005 0.00034 0.00054 0.00088 -3.08728 D22 1.16328 0.00006 0.00046 0.00052 0.00098 1.16426 D23 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D24 -1.07952 0.00005 0.00029 0.00087 0.00115 -1.07836 D25 -3.11126 0.00006 0.00041 0.00085 0.00125 -3.11001 D26 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D27 1.03266 -0.00002 0.00037 -0.00027 0.00010 1.03275 D28 -0.99909 -0.00001 0.00049 -0.00029 0.00019 -0.99889 D29 1.02906 0.00000 -0.00004 0.00001 -0.00004 1.02902 D30 -2.12791 -0.00003 -0.00028 0.00051 0.00023 -2.12768 D31 3.13252 0.00003 -0.00017 0.00057 0.00039 3.13291 D32 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D33 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D34 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D35 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D36 1.17047 0.00006 0.00026 0.00126 0.00152 1.17198 D37 -3.02066 0.00004 0.00018 0.00121 0.00139 -3.01927 D38 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D39 -0.96397 0.00000 0.00060 0.00015 0.00075 -0.96322 D40 1.12809 -0.00001 0.00052 0.00010 0.00062 1.12871 D41 1.05229 0.00004 0.00013 0.00058 0.00070 1.05300 D42 -3.08499 0.00008 0.00042 0.00155 0.00197 -3.08301 D43 -0.99292 0.00006 0.00034 0.00150 0.00184 -0.99108 D44 3.08817 -0.00005 -0.00034 -0.00054 -0.00088 3.08728 D45 -1.16328 -0.00006 -0.00046 -0.00052 -0.00098 -1.16426 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D47 1.07952 -0.00005 -0.00029 -0.00087 -0.00115 1.07836 D48 3.11126 -0.00006 -0.00041 -0.00085 -0.00125 3.11001 D49 -1.05167 -0.00008 -0.00005 -0.00087 -0.00092 -1.05259 D50 -1.03266 0.00002 -0.00037 0.00027 -0.00010 -1.03275 D51 0.99909 0.00001 -0.00049 0.00029 -0.00019 0.99889 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12072 -0.00007 -0.00030 -0.00063 -0.00094 -2.12165 D55 2.14197 -0.00017 -0.00091 -0.00078 -0.00168 2.14028 D56 2.12072 0.00007 0.00030 0.00063 0.00094 2.12165 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02050 -0.00011 -0.00060 -0.00014 -0.00075 -2.02125 D59 -2.14197 0.00017 0.00091 0.00078 0.00168 -2.14028 D60 2.02050 0.00011 0.00060 0.00014 0.00075 2.02125 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89307 0.00010 0.00045 0.00205 0.00250 -1.89057 D63 2.27525 0.00010 0.00063 0.00193 0.00256 2.27781 D64 0.19815 0.00003 0.00020 0.00119 0.00139 0.19955 D65 1.89307 -0.00010 -0.00045 -0.00205 -0.00250 1.89057 D66 -0.19815 -0.00003 -0.00020 -0.00119 -0.00139 -0.19955 D67 -2.27524 -0.00010 -0.00063 -0.00193 -0.00256 -2.27781 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10565 0.00004 -0.00030 0.00039 0.00009 2.10574 D70 -2.09995 0.00003 -0.00035 0.00043 0.00008 -2.09987 D71 -2.10565 -0.00004 0.00030 -0.00039 -0.00009 -2.10574 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D74 2.09995 -0.00003 0.00035 -0.00043 -0.00008 2.09987 D75 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33089 0.00008 0.00045 0.00194 0.00239 0.33327 D78 2.40279 -0.00011 0.00015 0.00012 0.00028 2.40306 D79 -1.78325 0.00003 0.00013 0.00164 0.00177 -1.78148 D80 -0.33089 -0.00008 -0.00045 -0.00194 -0.00239 -0.33327 D81 -2.40279 0.00011 -0.00015 -0.00012 -0.00028 -2.40306 D82 1.78325 -0.00003 -0.00013 -0.00164 -0.00177 1.78148 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012830 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.858682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493633 1.190692 -0.006365 2 6 0 -2.705903 1.816639 0.651519 3 6 0 -2.705899 -0.774788 0.651507 4 6 0 -1.493631 -0.148830 -0.006371 5 1 0 -0.694044 1.796682 -0.424390 6 1 0 -0.694040 -0.754814 -0.424401 7 6 0 -3.942494 1.298242 -0.128335 8 1 0 -3.930521 1.706472 -1.143643 9 6 0 -3.942491 -0.256388 -0.128341 10 1 0 -3.930517 -0.664608 -1.143653 11 1 0 -2.682060 -1.868360 0.628603 12 1 0 -2.682068 2.910212 0.628624 13 6 0 -2.781719 -0.256386 2.114595 14 1 0 -3.684396 -0.655919 2.588182 15 1 0 -1.927107 -0.647478 2.675548 16 6 0 -2.781721 1.298224 2.114602 17 1 0 -3.684400 1.697751 2.588193 18 1 0 -1.927111 1.689314 2.675559 19 8 0 -5.191804 -0.624014 0.457766 20 8 0 -5.191808 1.665860 0.457776 21 6 0 -5.788774 0.520919 1.030037 22 1 0 -6.860590 0.520919 0.796385 23 1 0 -5.653168 0.520915 2.124418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514669 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281569 1.086881 2.551496 7 C 2.454254 1.551149 2.536685 2.847073 3.299775 8 H 2.738220 2.175874 3.298319 3.267103 3.316662 9 C 2.847073 2.536685 1.551149 2.454254 3.854238 10 H 3.267103 3.298319 2.175874 2.738220 4.129170 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872572 2.538459 1.554064 2.483795 3.875554 14 H 3.865371 3.289629 2.173085 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762109 4.135695 16 C 2.483795 1.554064 2.538459 2.872572 3.324656 17 H 3.433409 2.173085 3.289629 3.865371 4.245900 18 H 2.762109 2.172434 3.282544 3.280157 3.337913 19 O 4.145485 3.489131 2.497998 3.757354 5.183417 20 O 3.757354 2.497998 3.489131 4.145485 4.585326 21 C 4.468888 3.365450 3.365450 4.468888 5.449697 22 H 5.467836 4.354458 4.354458 5.467836 6.414371 23 H 4.721289 3.540439 3.540439 4.721289 5.719870 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129170 1.094370 0.000000 9 C 3.299775 1.554630 2.209931 0.000000 10 H 3.316662 2.209931 2.371080 1.094370 0.000000 11 H 2.510185 3.491277 4.180781 2.181767 2.479628 12 H 4.300411 2.181767 2.479628 3.491277 4.180781 13 C 3.324656 2.965637 3.973496 2.525501 3.478874 14 H 4.245900 3.356311 4.423572 2.757851 3.739953 15 H 3.337913 3.963505 4.913345 3.475129 4.312800 16 C 3.875554 2.525501 3.478874 2.965637 3.973496 17 H 4.902351 2.757851 3.739953 3.356311 4.423572 18 H 4.135695 3.475129 4.312800 3.963505 4.913345 19 O 4.585326 2.366297 3.096209 1.428094 2.038881 20 O 5.183417 1.428094 2.038881 2.366297 3.096209 21 C 5.449697 2.314045 3.095726 2.314045 3.095726 22 H 6.414371 3.158263 3.708713 3.158263 3.708713 23 H 5.719870 2.933520 3.879856 2.933520 3.879856 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512895 4.190683 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204037 2.197904 17 H 4.190683 2.512895 2.204037 2.353670 2.931860 18 H 4.173370 2.500098 2.197904 2.931860 2.336792 19 O 2.806492 4.338055 2.947668 2.609976 3.946816 20 O 4.338055 2.806492 3.499801 3.493076 4.574748 21 C 3.939730 3.939730 3.289810 2.870744 4.357215 22 H 4.816318 4.816318 4.356498 3.831931 5.407001 23 H 4.095556 4.095556 2.974813 2.340102 3.943655 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499801 3.493076 4.574748 0.000000 20 O 2.947668 2.609976 3.946816 2.289874 0.000000 21 C 3.289810 2.870744 4.357215 1.412353 1.412353 22 H 4.356498 3.831931 5.407001 2.051921 2.051921 23 H 2.974813 2.340102 3.943655 2.073994 2.073994 21 22 23 21 C 0.000000 22 H 1.096989 0.000000 23 H 1.102750 1.794865 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 2.018654 0.669761 -0.669526 2 6 0 0.797449 1.295713 -0.028384 3 6 0 0.797449 -1.295713 -0.028384 4 6 0 2.018654 -0.669761 -0.669526 5 1 0 2.823919 1.275748 -1.076514 6 1 0 2.823919 -1.275748 -1.076514 7 6 0 -0.428297 0.777315 -0.825172 8 1 0 -0.402358 1.185540 -1.840221 9 6 0 -0.428297 -0.777315 -0.825172 10 1 0 -0.402358 -1.185540 -1.840221 11 1 0 0.821599 -2.389286 -0.050953 12 1 0 0.821599 2.389286 -0.050953 13 6 0 0.701510 -0.777305 1.433521 14 1 0 -0.207597 -1.176835 1.894647 15 1 0 1.548324 -1.168396 2.006179 16 6 0 0.701510 0.777305 1.433521 17 1 0 -0.207597 1.176835 1.894647 18 1 0 1.548324 1.168396 2.006179 19 8 0 -1.685555 -1.144937 -0.256305 20 8 0 -1.685555 1.144937 -0.256305 21 6 0 -2.290339 0.000000 0.307696 22 1 0 -3.358840 0.000000 0.059321 23 1 0 -2.169801 0.000000 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115198 1.1809900 1.0821715 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 676.8656529895 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000582 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879966 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000068028 0.000045882 0.000039177 2 6 0.000070151 -0.000033046 -0.000027368 3 6 0.000070156 0.000033047 -0.000027368 4 6 -0.000068032 -0.000045884 0.000039177 5 1 -0.000000883 0.000009088 -0.000004504 6 1 -0.000000883 -0.000009088 -0.000004504 7 6 -0.000049962 0.000086974 -0.000018345 8 1 -0.000019330 -0.000013578 0.000027898 9 6 -0.000049967 -0.000086975 -0.000018343 10 1 -0.000019329 0.000013577 0.000027896 11 1 0.000000007 0.000013012 0.000003764 12 1 0.000000008 -0.000013012 0.000003764 13 6 0.000003744 0.000059531 0.000021717 14 1 0.000043333 -0.000009008 -0.000010426 15 1 -0.000009958 -0.000010698 0.000020530 16 6 0.000003744 -0.000059530 0.000021718 17 1 0.000043333 0.000009007 -0.000010427 18 1 -0.000009957 0.000010698 0.000020530 19 8 0.000067952 -0.000088755 -0.000086991 20 8 0.000067952 0.000088760 -0.000086990 21 6 -0.000227614 -0.000000007 0.000214382 22 1 0.000095048 0.000000001 -0.000027004 23 1 0.000058517 0.000000001 -0.000118284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227614 RMS 0.000058065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110974 RMS 0.000024832 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= -3.80D-06 DEPred=-3.86D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2981D-02 Trust test= 9.84D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01248 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05032 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08773 0.08876 0.09293 0.10261 0.10339 Eigenvalues --- 0.11813 0.11994 0.12222 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20630 0.23372 0.24195 Eigenvalues --- 0.25469 0.25787 0.27739 0.27807 0.28777 Eigenvalues --- 0.29796 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34666 0.35332 0.36077 0.36216 0.36717 Eigenvalues --- 0.37080 0.39300 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.02272585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01396 -0.01372 -0.00840 0.00816 Iteration 1 RMS(Cart)= 0.00022313 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93815 R14 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69854 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69854 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R25 2.08390 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A3 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A4 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A8 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89988 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A14 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89988 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A18 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A19 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A22 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A23 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A24 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A27 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A28 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A29 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A30 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A44 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A45 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A46 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A48 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A49 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D2 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D4 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D5 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D9 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17198 0.00001 -0.00009 0.00020 0.00011 -1.17187 D12 0.97519 0.00000 0.00000 0.00012 0.00012 0.97530 D13 3.01927 0.00002 0.00002 0.00015 0.00017 3.01944 D14 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96327 D15 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D16 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D18 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D19 0.99108 0.00002 0.00000 0.00012 0.00012 0.99121 D20 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08728 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D22 1.16426 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -1.07836 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D25 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D28 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D30 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D31 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D36 1.17198 -0.00001 0.00009 -0.00020 -0.00011 1.17187 D37 -3.01927 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D38 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D39 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96327 D40 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D41 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D42 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D43 -0.99108 -0.00002 0.00000 -0.00012 -0.00012 -0.99121 D44 3.08728 0.00001 0.00008 0.00005 0.00013 3.08742 D45 -1.16426 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D48 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D49 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D50 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D51 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D55 2.14028 0.00001 0.00002 0.00010 0.00011 2.14040 D56 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02125 0.00001 0.00008 0.00011 0.00018 -2.02106 D59 -2.14028 -0.00001 -0.00002 -0.00010 -0.00011 -2.14040 D60 2.02125 -0.00001 -0.00008 -0.00011 -0.00018 2.02106 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89057 0.00001 -0.00003 0.00036 0.00033 -1.89024 D63 2.27781 0.00000 0.00001 0.00022 0.00023 2.27803 D64 0.19955 0.00000 -0.00003 0.00032 0.00029 0.19984 D65 1.89057 -0.00001 0.00003 -0.00036 -0.00033 1.89024 D66 -0.19955 0.00000 0.00003 -0.00032 -0.00029 -0.19984 D67 -2.27781 0.00000 -0.00001 -0.00022 -0.00023 -2.27803 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D70 -2.09987 -0.00001 0.00005 -0.00021 -0.00017 -2.10004 D71 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10004 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33327 0.00000 -0.00007 0.00055 0.00048 0.33376 D78 2.40306 -0.00002 -0.00022 0.00044 0.00023 2.40329 D79 -1.78148 0.00004 0.00004 0.00087 0.00092 -1.78057 D80 -0.33327 0.00000 0.00007 -0.00055 -0.00048 -0.33376 D81 -2.40306 0.00002 0.00022 -0.00044 -0.00023 -2.40329 D82 1.78148 -0.00004 -0.00004 -0.00087 -0.00092 1.78057 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.391611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1028 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8863 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3539 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7396 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0655 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9315 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8412 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3539 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7396 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0655 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9315 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8412 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7443 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8863 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6978 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4539 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5241 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8936 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9022 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1162 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9171 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4539 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8936 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9022 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9171 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1162 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0096 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9579 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4021 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9355 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0096 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9788 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4021 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9355 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9579 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1095 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1095 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3208 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0671 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4956 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0671 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4956 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3614 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9587 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5028 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7677 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9071 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.363 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1126 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1126 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1498 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8742 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9914 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1884 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2124 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6703 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6437 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3323 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.785 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7938 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8883 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7069 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3089 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7856 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1904 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7332 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1723 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2324 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9587 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9071 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5028 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.363 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3665 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8742 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1498 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9914 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2124 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1884 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6703 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3323 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6437 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.785 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8883 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7069 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7938 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7856 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1904 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3089 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1723 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2324 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7332 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5617 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6292 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5617 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.809 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6292 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.809 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3219 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5086 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4332 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3219 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4332 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5086 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6502 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3139 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6502 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.036 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3139 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.036 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.0952 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 137.6853 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.0714 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.0952 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -137.6853 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 102.0714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493633 1.190692 -0.006365 2 6 0 -2.705903 1.816639 0.651519 3 6 0 -2.705899 -0.774788 0.651507 4 6 0 -1.493631 -0.148830 -0.006371 5 1 0 -0.694044 1.796682 -0.424390 6 1 0 -0.694040 -0.754814 -0.424401 7 6 0 -3.942494 1.298242 -0.128335 8 1 0 -3.930521 1.706472 -1.143643 9 6 0 -3.942491 -0.256388 -0.128341 10 1 0 -3.930517 -0.664608 -1.143653 11 1 0 -2.682060 -1.868360 0.628603 12 1 0 -2.682068 2.910212 0.628624 13 6 0 -2.781719 -0.256386 2.114595 14 1 0 -3.684396 -0.655919 2.588182 15 1 0 -1.927107 -0.647478 2.675548 16 6 0 -2.781721 1.298224 2.114602 17 1 0 -3.684400 1.697751 2.588193 18 1 0 -1.927111 1.689314 2.675559 19 8 0 -5.191804 -0.624014 0.457766 20 8 0 -5.191808 1.665860 0.457776 21 6 0 -5.788774 0.520919 1.030037 22 1 0 -6.860590 0.520919 0.796385 23 1 0 -5.653168 0.520915 2.124418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514669 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281569 1.086881 2.551496 7 C 2.454254 1.551149 2.536685 2.847073 3.299775 8 H 2.738220 2.175874 3.298319 3.267103 3.316662 9 C 2.847073 2.536685 1.551149 2.454254 3.854238 10 H 3.267103 3.298319 2.175874 2.738220 4.129170 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872572 2.538459 1.554064 2.483795 3.875554 14 H 3.865371 3.289629 2.173085 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762109 4.135695 16 C 2.483795 1.554064 2.538459 2.872572 3.324656 17 H 3.433409 2.173085 3.289629 3.865371 4.245900 18 H 2.762109 2.172434 3.282544 3.280157 3.337913 19 O 4.145485 3.489131 2.497998 3.757354 5.183417 20 O 3.757354 2.497998 3.489131 4.145485 4.585326 21 C 4.468888 3.365450 3.365450 4.468888 5.449697 22 H 5.467836 4.354458 4.354458 5.467836 6.414371 23 H 4.721289 3.540439 3.540439 4.721289 5.719870 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129170 1.094370 0.000000 9 C 3.299775 1.554630 2.209931 0.000000 10 H 3.316662 2.209931 2.371080 1.094370 0.000000 11 H 2.510185 3.491277 4.180781 2.181767 2.479628 12 H 4.300411 2.181767 2.479628 3.491277 4.180781 13 C 3.324656 2.965637 3.973496 2.525501 3.478874 14 H 4.245900 3.356311 4.423572 2.757851 3.739953 15 H 3.337913 3.963505 4.913345 3.475129 4.312800 16 C 3.875554 2.525501 3.478874 2.965637 3.973496 17 H 4.902351 2.757851 3.739953 3.356311 4.423572 18 H 4.135695 3.475129 4.312800 3.963505 4.913345 19 O 4.585326 2.366297 3.096209 1.428094 2.038881 20 O 5.183417 1.428094 2.038881 2.366297 3.096209 21 C 5.449697 2.314045 3.095726 2.314045 3.095726 22 H 6.414371 3.158263 3.708713 3.158263 3.708713 23 H 5.719870 2.933520 3.879856 2.933520 3.879856 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512895 4.190683 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204037 2.197904 17 H 4.190683 2.512895 2.204037 2.353670 2.931860 18 H 4.173370 2.500098 2.197904 2.931860 2.336792 19 O 2.806492 4.338055 2.947668 2.609976 3.946816 20 O 4.338055 2.806492 3.499801 3.493076 4.574748 21 C 3.939730 3.939730 3.289810 2.870744 4.357215 22 H 4.816318 4.816318 4.356498 3.831931 5.407001 23 H 4.095556 4.095556 2.974813 2.340102 3.943655 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499801 3.493076 4.574748 0.000000 20 O 2.947668 2.609976 3.946816 2.289874 0.000000 21 C 3.289810 2.870744 4.357215 1.412353 1.412353 22 H 4.356498 3.831931 5.407001 2.051921 2.051921 23 H 2.974813 2.340102 3.943655 2.073994 2.073994 21 22 23 21 C 0.000000 22 H 1.096989 0.000000 23 H 1.102750 1.794865 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 2.018654 0.669761 -0.669526 2 6 0 0.797449 1.295713 -0.028384 3 6 0 0.797449 -1.295713 -0.028384 4 6 0 2.018654 -0.669761 -0.669526 5 1 0 2.823919 1.275748 -1.076514 6 1 0 2.823919 -1.275748 -1.076514 7 6 0 -0.428297 0.777315 -0.825172 8 1 0 -0.402358 1.185540 -1.840221 9 6 0 -0.428297 -0.777315 -0.825172 10 1 0 -0.402358 -1.185540 -1.840221 11 1 0 0.821599 -2.389286 -0.050953 12 1 0 0.821599 2.389286 -0.050953 13 6 0 0.701510 -0.777305 1.433521 14 1 0 -0.207597 -1.176835 1.894647 15 1 0 1.548324 -1.168396 2.006179 16 6 0 0.701510 0.777305 1.433521 17 1 0 -0.207597 1.176835 1.894647 18 1 0 1.548324 1.168396 2.006179 19 8 0 -1.685555 -1.144937 -0.256305 20 8 0 -1.685555 1.144937 -0.256305 21 6 0 -2.290339 0.000000 0.307696 22 1 0 -3.358840 0.000000 0.059321 23 1 0 -2.169801 0.000000 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115198 1.1809900 1.0821715 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00101 -0.00046 0.00015 0.00059 0.00007 7 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00001 0.00004 0.00020 -0.00022 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 48 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00101 -0.00046 0.00015 0.00059 -0.00007 52 3PX -0.00059 0.00025 -0.00033 -0.00023 -0.00018 53 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 54 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 66 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 67 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 68 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 69 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 70 3S -0.00168 -0.00125 0.00126 -0.01053 0.02626 71 3PX 0.00128 0.00067 -0.00074 -0.00038 0.00034 72 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 73 3PZ -0.00052 -0.00015 0.00090 -0.00151 0.00481 74 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 75 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 76 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 77 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 78 4XZ -0.00006 -0.00005 -0.00014 -0.00009 0.00006 79 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 80 8 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 81 2S -0.00002 0.00009 0.00025 0.00147 -0.00095 82 9 C 1S -0.00001 0.00000 -0.00016 0.70221 0.70258 83 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 84 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 85 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 86 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 87 3S 0.00168 -0.00125 0.00126 -0.01053 -0.02626 88 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 89 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 90 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00481 91 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 92 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 93 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 94 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 95 4XZ 0.00006 -0.00005 -0.00014 -0.00009 -0.00006 96 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 97 10 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 98 2S 0.00002 0.00009 0.00025 0.00147 0.00095 99 11 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 100 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 101 12 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 103 13 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 104 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 105 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 106 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 107 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 108 3S 0.00012 0.00038 0.00102 0.00002 0.00081 109 3PX -0.00018 -0.00008 -0.00031 -0.00055 -0.00164 110 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 111 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 112 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 113 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 114 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 115 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 116 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 117 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 119 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 121 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 122 16 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 123 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 124 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 125 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 126 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 127 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 128 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 129 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 130 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 131 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 132 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 133 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 135 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 138 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 139 18 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 140 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 141 19 O 1S -0.70173 0.70215 -0.00008 -0.00007 -0.00019 142 2S -0.01813 0.01823 -0.00003 -0.00010 -0.00066 143 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 144 2PY -0.00060 0.00057 -0.00002 0.00001 -0.00002 145 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00949 0.00935 0.00133 0.00109 0.00555 147 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 148 3PY -0.00023 0.00038 -0.00027 -0.00042 0.00060 149 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 150 4XX 0.00586 -0.00583 -0.00018 -0.00036 -0.00054 151 4YY 0.00584 -0.00592 -0.00050 -0.00005 -0.00049 152 4ZZ 0.00583 -0.00582 0.00000 -0.00017 -0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 155 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 O 1S 0.70214 0.70174 -0.00008 -0.00007 0.00019 157 2S 0.01815 0.01822 -0.00003 -0.00010 0.00066 158 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 159 2PY -0.00060 -0.00057 0.00002 -0.00001 -0.00002 160 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 161 3S 0.00950 0.00934 0.00133 0.00109 -0.00555 162 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 163 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 164 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 165 4XX -0.00586 -0.00582 -0.00018 -0.00036 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0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00314 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01548 0.00144 -0.00011 174 2PY 0.00817 0.00879 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01403 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00195 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00289 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 188 23 H 1S -0.00178 0.00056 -0.00058 -0.00661 -0.00001 189 2S -0.00424 0.00398 -0.00298 -0.03299 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00057 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42248 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42353 176 3S -0.02739 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03360 0.09473 0.00000 0.00679 187 2S -0.00129 0.01887 0.05547 0.00000 0.00531 188 23 H 1S -0.00182 0.03177 0.00205 0.00000 0.09703 189 2S -0.00088 0.01390 0.00195 0.00000 0.06196 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03845 0.04904 0.00000 0.00085 0.00859 187 2S 0.02312 0.04169 0.00000 0.00051 0.00866 188 23 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 189 2S 0.02634 0.00095 0.00000 0.02674 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11539 0.16295 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21974 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24977 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24977 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60439 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60439 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72683 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89295 143 2PX 0.89246 144 2PY 0.95955 145 2PZ 1.06570 146 3S 1.01998 147 3PX 0.48928 148 3PY 0.56353 149 3PZ 0.62282 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89295 158 2PX 0.89246 159 2PY 0.95955 160 2PZ 1.06570 161 3S 1.01998 162 3PX 0.48928 163 3PY 0.56353 164 3PZ 0.62282 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72338 174 2PY 0.54087 175 2PZ 0.72454 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23921 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31470 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.345819 -0.051475 0.654523 0.366283 -0.047069 2 C 0.345819 5.070544 0.009583 -0.051475 -0.041981 0.005507 3 C -0.051475 0.009583 5.070544 0.345819 0.005507 -0.041981 4 C 0.654523 -0.051475 0.345819 4.978393 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005507 -0.047069 0.592961 -0.006582 6 H -0.047069 0.005507 -0.041981 0.366283 -0.006582 0.592961 7 C -0.033693 0.347120 -0.048199 -0.017403 0.002220 0.000008 8 H 0.002431 -0.063394 0.003266 0.001584 0.000333 0.000010 9 C -0.017403 -0.048199 0.347120 -0.033693 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345632 -0.025713 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025713 0.345632 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045179 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001077 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 23 H -0.000110 0.002674 0.002674 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347120 -0.063394 -0.048199 0.003266 -0.000011 0.370090 3 C -0.048199 0.003266 0.347120 -0.063394 0.370090 -0.000011 4 C -0.017403 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895960 0.375347 0.330848 -0.036499 0.005516 -0.036973 8 H 0.375347 0.615015 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895960 0.375347 -0.036973 0.005516 10 H -0.036499 -0.006016 0.375347 0.615015 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009895 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032036 0.002697 0.227045 -0.042461 0.000839 -0.000074 20 O 0.227045 -0.042461 -0.032036 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057770 0.005694 -0.000360 -0.000360 22 H 0.002829 0.000248 0.002829 0.000248 -0.000002 -0.000002 23 H 0.002014 -0.000608 0.002014 -0.000608 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025713 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345632 -0.033509 -0.030500 -0.039856 0.001503 0.001613 4 C -0.025713 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009895 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357693 -0.032808 -0.030335 14 H 0.362107 0.587259 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591212 -0.030335 0.004162 -0.010652 16 C 0.357693 -0.032808 -0.030335 5.086298 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587259 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591212 19 O -0.001635 0.009464 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009464 0.000158 21 C 0.000602 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001098 -0.045179 0.001077 -0.000426 0.002674 3 C -0.045179 -0.001098 0.001077 -0.000426 0.002674 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032036 0.227045 -0.057770 0.002829 0.002014 8 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 9 C 0.227045 -0.032036 -0.057770 0.002829 0.002014 10 H -0.042461 0.002697 0.005694 0.000248 -0.000608 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001635 0.000883 0.000602 0.000148 -0.001133 14 H 0.009464 -0.000390 -0.000480 0.000119 0.000190 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001635 0.000602 0.000148 -0.001133 17 H -0.000390 0.009464 -0.000480 0.000119 0.000190 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257476 -0.048504 0.264207 -0.033603 -0.053402 20 O -0.048504 8.257476 0.264207 -0.033603 -0.053402 21 C 0.264207 0.264207 4.641952 0.373220 0.352792 22 H -0.033603 -0.033603 0.373220 0.617906 -0.073485 23 H -0.053402 -0.053402 0.352792 -0.073485 0.701770 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118214 5 H 0.130734 6 H 0.130734 7 C 0.126691 8 H 0.141223 9 C 0.126691 10 H 0.141223 11 H 0.129800 12 H 0.129800 13 C -0.280858 14 H 0.150712 15 H 0.141594 16 C -0.280858 17 H 0.150712 18 H 0.141594 19 O -0.507640 20 O -0.507640 21 C 0.206320 22 H 0.143705 23 H 0.119484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018996 3 C -0.018996 4 C 0.012520 7 C 0.267914 9 C 0.267914 13 C 0.011448 16 C 0.011448 19 O -0.507640 20 O -0.507640 21 C 0.469510 Electronic spatial extent (au): = 1323.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0000 XZ= -2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8508 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5940 XZZ= -5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7022 YYYY= -446.1390 ZZZZ= -383.2083 XXXY= 0.0000 XXXZ= -18.3440 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6007 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= 0.0000 N-N= 6.768656529895D+02 E-N=-2.518923540542D+03 KE= 4.960157550824D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182569 15.882785 11 O -10.182387 15.889138 12 O -1.082181 2.272908 13 O -0.991860 2.736006 14 O -0.862673 1.369835 15 O -0.752367 1.586314 16 O -0.749561 1.504889 17 O -0.741181 1.507938 18 O -0.641569 1.710410 19 O -0.618471 1.581087 20 O -0.592238 1.505131 21 O -0.587800 1.480897 22 O -0.527941 1.019410 23 O -0.509543 1.090736 24 O -0.497700 1.537381 25 O -0.485262 1.473036 26 O -0.448347 1.147885 27 O -0.437967 1.530507 28 O -0.433317 1.391006 29 O -0.405294 1.380814 30 O -0.405044 1.341056 31 O -0.394952 1.177166 32 O -0.386048 1.201126 33 O -0.376010 1.489383 34 O -0.351924 1.595986 35 O -0.335969 2.232506 36 O -0.323678 1.652587 37 O -0.307107 1.458532 38 O -0.299960 1.564017 39 O -0.262197 2.081952 40 O -0.261260 1.597106 41 O -0.237733 1.751492 42 V 0.012002 1.420131 43 V 0.081308 0.928622 44 V 0.101526 1.057202 45 V 0.109086 0.991371 46 V 0.130884 1.874999 47 V 0.135917 1.155872 48 V 0.140623 1.546523 49 V 0.144996 1.066052 50 V 0.154699 1.194870 51 V 0.171915 1.351363 52 V 0.173280 1.563124 53 V 0.176102 1.276541 54 V 0.202035 1.723150 55 V 0.205304 1.205824 56 V 0.210669 1.601303 57 V 0.220242 1.666777 58 V 0.223649 1.690850 59 V 0.227629 1.186332 60 V 0.239907 1.564297 61 V 0.246738 1.897571 62 V 0.255221 1.660868 63 V 0.280589 1.671448 64 V 0.317104 2.495751 65 V 0.345306 1.893912 66 V 0.398421 2.188034 67 V 0.422395 2.115126 68 V 0.487670 1.683477 69 V 0.500292 1.874913 70 V 0.516239 1.797130 71 V 0.538635 1.935764 72 V 0.552036 2.649907 73 V 0.555048 2.022799 74 V 0.564199 2.301624 75 V 0.595793 2.315348 76 V 0.595978 2.435890 77 V 0.611269 2.342559 78 V 0.622506 2.207583 79 V 0.635244 2.521470 80 V 0.640671 2.283226 81 V 0.667168 2.358599 82 V 0.675205 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371453 85 V 0.711419 2.257594 86 V 0.768234 2.206739 87 V 0.784681 2.153945 88 V 0.807887 2.693033 89 V 0.810953 2.249301 90 V 0.825026 2.395168 91 V 0.831580 2.609394 92 V 0.845349 2.784557 93 V 0.848272 2.792869 94 V 0.852544 2.492562 95 V 0.864612 2.688582 96 V 0.867537 2.607175 97 V 0.880282 2.586370 98 V 0.898998 2.533278 99 V 0.916035 2.689552 100 V 0.920730 2.403202 101 V 0.933696 2.518062 102 V 0.940883 2.862073 103 V 0.948590 2.797676 104 V 0.963654 2.540222 105 V 1.026812 2.600019 106 V 1.032063 2.802293 107 V 1.087935 2.312701 108 V 1.106557 2.872488 109 V 1.112235 3.112431 110 V 1.160040 2.386199 111 V 1.174800 2.557170 112 V 1.198252 2.562499 113 V 1.213514 2.288471 114 V 1.256041 2.482522 115 V 1.304698 2.608991 116 V 1.330205 2.550708 117 V 1.373040 2.939007 118 V 1.392211 2.868407 119 V 1.485253 2.626410 120 V 1.488908 2.678645 121 V 1.532450 2.725649 122 V 1.583309 2.743494 123 V 1.608986 2.758647 124 V 1.626654 2.900489 125 V 1.638735 2.834854 126 V 1.671438 2.897477 127 V 1.699202 2.985532 128 V 1.712291 3.009348 129 V 1.743273 2.988638 130 V 1.766140 3.038883 131 V 1.771465 3.105994 132 V 1.781177 3.047477 133 V 1.835457 3.347754 134 V 1.837236 3.057165 135 V 1.871273 3.326291 136 V 1.905991 3.274541 137 V 1.925471 3.387380 138 V 1.932739 3.290504 139 V 1.997075 3.525075 140 V 2.011354 3.877065 141 V 2.014800 3.693346 142 V 2.021777 3.390636 143 V 2.051482 3.637676 144 V 2.056792 3.502409 145 V 2.072629 3.515843 146 V 2.096429 3.527814 147 V 2.124970 3.542129 148 V 2.129599 3.629481 149 V 2.187373 3.452655 150 V 2.210563 3.741698 151 V 2.216177 3.873987 152 V 2.244076 3.806156 153 V 2.263053 3.674857 154 V 2.310626 3.759551 155 V 2.366546 3.767906 156 V 2.373208 3.814510 157 V 2.391220 3.785315 158 V 2.412344 3.733840 159 V 2.441155 4.009329 160 V 2.463041 3.895613 161 V 2.468373 3.929094 162 V 2.488343 3.944739 163 V 2.544564 3.988167 164 V 2.572873 4.036094 165 V 2.623863 4.313223 166 V 2.669988 4.162930 167 V 2.676462 4.200253 168 V 2.695468 4.183630 169 V 2.706656 4.236238 170 V 2.726966 4.238465 171 V 2.777131 4.474554 172 V 2.821767 4.340512 173 V 2.825686 4.374268 174 V 2.868960 4.647940 175 V 2.898675 4.626150 176 V 2.926761 4.663677 177 V 2.990734 4.591591 178 V 3.155969 5.126552 179 V 4.018685 10.854010 180 V 4.174556 10.154316 181 V 4.213948 10.609880 182 V 4.268068 10.215032 183 V 4.274129 10.388667 184 V 4.414549 10.638102 185 V 4.428030 10.558993 186 V 4.560053 10.554791 187 V 4.564674 10.637074 188 V 4.712799 11.132460 189 V 5.031569 12.107956 Total kinetic energy from orbitals= 4.960157550824D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C9H12O2|VHP115|17- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.4936 326997,1.1906915339,-0.0063652325|C,-2.7059032267,1.8166391322,0.65151 8503|C,-2.7058991595,-0.7747876428,0.6515071246|C,-1.4936305935,-0.148 8304537,-0.0063711144|H,-0.6940437792,1.7966815537,-0.4243897565|H,-0. 6940397705,-0.7548142922,-0.4244009597|C,-3.9424936424,1.2982421663,-0 .1283345178|H,-3.9305205281,1.7064716513,-1.1436425604|C,-3.9424912043 ,-0.2563877129,-0.1283413323|H,-3.9305168371,-0.6646082629,-1.14365294 96|H,-2.6820602267,-1.8683599492,0.6286034094|H,-2.6820677387,2.910211 7149,0.6286243963|C,-2.7817189085,-0.2563857037,2.1145953368|H,-3.6843 960417,-0.6559194807,2.588182453|H,-1.9271071868,-0.6474778034,2.67554 84309|C,-2.7817213586,1.2982241012,2.1146021607|H,-3.6843997529,1.6977 508784,2.5881927805|H,-1.9271108825,1.6893139719,2.6755587061|O,-5.191 8041732,-0.6240143491,0.4577655504|O,-5.191807774,1.6658597497,0.45777 55504|C,-5.7887735821,0.5209192733,1.0300371753|H,-6.8605901423,0.5209 185996,0.7963847955|H,-5.6531680911,0.5209146935,2.1244180502||Version =EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.213e-009|RMSF=5.807e- 005|Dipole=0.5495521,0.0000007,0.0344695|Quadrupole=0.2674471,-1.33795 93,1.0705122,0.00001,-1.661949,-0.0000131|PG=C01 [X(C9H12O2)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 19 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:00:31 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4936326997,1.1906915339,-0.0063652325 C,0,-2.7059032267,1.8166391322,0.651518503 C,0,-2.7058991595,-0.7747876428,0.6515071246 C,0,-1.4936305935,-0.1488304537,-0.0063711144 H,0,-0.6940437792,1.7966815537,-0.4243897565 H,0,-0.6940397705,-0.7548142922,-0.4244009597 C,0,-3.9424936424,1.2982421663,-0.1283345178 H,0,-3.9305205281,1.7064716513,-1.1436425604 C,0,-3.9424912043,-0.2563877129,-0.1283413323 H,0,-3.9305168371,-0.6646082629,-1.1436529496 H,0,-2.6820602267,-1.8683599492,0.6286034094 H,0,-2.6820677387,2.9102117149,0.6286243963 C,0,-2.7817189085,-0.2563857037,2.1145953368 H,0,-3.6843960417,-0.6559194807,2.588182453 H,0,-1.9271071868,-0.6474778034,2.6755484309 C,0,-2.7817213586,1.2982241012,2.1146021607 H,0,-3.6843997529,1.6977508784,2.5881927805 H,0,-1.9271108825,1.6893139719,2.6755587061 O,0,-5.1918041732,-0.6240143491,0.4577655504 O,0,-5.191807774,1.6658597497,0.4577755504 C,0,-5.7887735821,0.5209192733,1.0300371753 H,0,-6.8605901423,0.5209185996,0.7963847955 H,0,-5.6531680911,0.5209146935,2.1244180502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6978 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8863 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3539 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7396 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0655 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8412 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3539 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7396 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0655 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9315 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8412 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8863 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6978 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4539 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5241 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8936 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9022 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1162 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9171 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4539 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8936 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9022 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9171 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1162 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0096 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9579 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4021 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9355 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0096 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9788 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4021 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9355 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9579 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1095 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1095 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3208 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0671 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4956 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0671 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4956 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3614 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9587 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5028 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7677 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9071 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.363 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1126 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1126 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1498 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8742 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9914 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1884 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2124 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6703 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6437 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3323 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.785 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7938 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8883 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7069 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3089 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7856 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1904 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7332 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1723 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9587 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9071 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5028 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.363 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3665 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8742 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1498 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9914 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2124 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1884 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6703 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3323 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6437 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.785 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8883 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7069 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7938 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7856 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1904 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3089 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1723 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7332 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5617 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6292 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5617 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.809 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6292 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.809 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3219 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5086 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4332 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3219 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4332 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5086 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6502 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3139 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6502 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.036 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3139 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.036 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.0952 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 137.6853 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -102.0714 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.0952 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -137.6853 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 102.0714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493633 1.190692 -0.006365 2 6 0 -2.705903 1.816639 0.651519 3 6 0 -2.705899 -0.774788 0.651507 4 6 0 -1.493631 -0.148830 -0.006371 5 1 0 -0.694044 1.796682 -0.424390 6 1 0 -0.694040 -0.754814 -0.424401 7 6 0 -3.942494 1.298242 -0.128335 8 1 0 -3.930521 1.706472 -1.143643 9 6 0 -3.942491 -0.256388 -0.128341 10 1 0 -3.930517 -0.664608 -1.143653 11 1 0 -2.682060 -1.868360 0.628603 12 1 0 -2.682068 2.910212 0.628624 13 6 0 -2.781719 -0.256386 2.114595 14 1 0 -3.684396 -0.655919 2.588182 15 1 0 -1.927107 -0.647478 2.675548 16 6 0 -2.781721 1.298224 2.114602 17 1 0 -3.684400 1.697751 2.588193 18 1 0 -1.927111 1.689314 2.675559 19 8 0 -5.191804 -0.624014 0.457766 20 8 0 -5.191808 1.665860 0.457776 21 6 0 -5.788774 0.520919 1.030037 22 1 0 -6.860590 0.520919 0.796385 23 1 0 -5.653168 0.520915 2.124418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514669 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281569 1.086881 2.551496 7 C 2.454254 1.551149 2.536685 2.847073 3.299775 8 H 2.738220 2.175874 3.298319 3.267103 3.316662 9 C 2.847073 2.536685 1.551149 2.454254 3.854238 10 H 3.267103 3.298319 2.175874 2.738220 4.129170 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872572 2.538459 1.554064 2.483795 3.875554 14 H 3.865371 3.289629 2.173085 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762109 4.135695 16 C 2.483795 1.554064 2.538459 2.872572 3.324656 17 H 3.433409 2.173085 3.289629 3.865371 4.245900 18 H 2.762109 2.172434 3.282544 3.280157 3.337913 19 O 4.145485 3.489131 2.497998 3.757354 5.183417 20 O 3.757354 2.497998 3.489131 4.145485 4.585326 21 C 4.468888 3.365450 3.365450 4.468888 5.449697 22 H 5.467836 4.354458 4.354458 5.467836 6.414371 23 H 4.721289 3.540439 3.540439 4.721289 5.719870 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129170 1.094370 0.000000 9 C 3.299775 1.554630 2.209931 0.000000 10 H 3.316662 2.209931 2.371080 1.094370 0.000000 11 H 2.510185 3.491277 4.180781 2.181767 2.479628 12 H 4.300411 2.181767 2.479628 3.491277 4.180781 13 C 3.324656 2.965637 3.973496 2.525501 3.478874 14 H 4.245900 3.356311 4.423572 2.757851 3.739953 15 H 3.337913 3.963505 4.913345 3.475129 4.312800 16 C 3.875554 2.525501 3.478874 2.965637 3.973496 17 H 4.902351 2.757851 3.739953 3.356311 4.423572 18 H 4.135695 3.475129 4.312800 3.963505 4.913345 19 O 4.585326 2.366297 3.096209 1.428094 2.038881 20 O 5.183417 1.428094 2.038881 2.366297 3.096209 21 C 5.449697 2.314045 3.095726 2.314045 3.095726 22 H 6.414371 3.158263 3.708713 3.158263 3.708713 23 H 5.719870 2.933520 3.879856 2.933520 3.879856 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512895 4.190683 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204037 2.197904 17 H 4.190683 2.512895 2.204037 2.353670 2.931860 18 H 4.173370 2.500098 2.197904 2.931860 2.336792 19 O 2.806492 4.338055 2.947668 2.609976 3.946816 20 O 4.338055 2.806492 3.499801 3.493076 4.574748 21 C 3.939730 3.939730 3.289810 2.870744 4.357215 22 H 4.816318 4.816318 4.356498 3.831931 5.407001 23 H 4.095556 4.095556 2.974813 2.340102 3.943655 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499801 3.493076 4.574748 0.000000 20 O 2.947668 2.609976 3.946816 2.289874 0.000000 21 C 3.289810 2.870744 4.357215 1.412353 1.412353 22 H 4.356498 3.831931 5.407001 2.051921 2.051921 23 H 2.974813 2.340102 3.943655 2.073994 2.073994 21 22 23 21 C 0.000000 22 H 1.096989 0.000000 23 H 1.102750 1.794865 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 2.018654 0.669761 -0.669526 2 6 0 0.797449 1.295713 -0.028384 3 6 0 0.797449 -1.295713 -0.028384 4 6 0 2.018654 -0.669761 -0.669526 5 1 0 2.823919 1.275748 -1.076514 6 1 0 2.823919 -1.275748 -1.076514 7 6 0 -0.428297 0.777315 -0.825172 8 1 0 -0.402358 1.185540 -1.840221 9 6 0 -0.428297 -0.777315 -0.825172 10 1 0 -0.402358 -1.185540 -1.840221 11 1 0 0.821599 -2.389286 -0.050953 12 1 0 0.821599 2.389286 -0.050953 13 6 0 0.701510 -0.777305 1.433521 14 1 0 -0.207597 -1.176835 1.894647 15 1 0 1.548324 -1.168396 2.006179 16 6 0 0.701510 0.777305 1.433521 17 1 0 -0.207597 1.176835 1.894647 18 1 0 1.548324 1.168396 2.006179 19 8 0 -1.685555 -1.144937 -0.256305 20 8 0 -1.685555 1.144937 -0.256305 21 6 0 -2.290339 0.000000 0.307696 22 1 0 -3.358840 0.000000 0.059321 23 1 0 -2.169801 0.000000 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115198 1.1809900 1.0821715 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814702849407 1.265664919807 -1.265220890374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.814702849407 1.265664919807 -1.265220890374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.814702849407 1.265664919807 -1.265220890374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814702849407 1.265664919807 -1.265220890374 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506960014605 2.448543454856 -0.053637541771 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506960014605 2.448543454856 -0.053637541771 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506960014605 2.448543454856 -0.053637541771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506960014605 2.448543454856 -0.053637541771 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506960051984 -2.448543443337 -0.053637686187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506960051984 -2.448543443337 -0.053637686187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506960051984 -2.448543443337 -0.053637686187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506960051984 -2.448543443337 -0.053637686187 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814702875835 -1.265664785906 -1.265220965493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.814702875835 -1.265664785906 -1.265220965493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.814702875835 -1.265664785906 -1.265220965493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814702875835 -1.265664785906 -1.265220965493 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336432699596 2.410814290677 -2.034317007680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.336432699596 2.410814290677 -2.034317007680 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336432744142 -2.410814087228 -2.034317150017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336432744142 -2.410814087228 -2.034317150017 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809364760584 1.468912384918 -1.559348659940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.809364760584 1.468912384918 -1.559348659940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.809364760584 1.468912384918 -1.559348659940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809364760584 1.468912384918 -1.559348659940 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760345976716 2.240345907832 -3.477513347416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760345976716 2.240345907832 -3.477513347416 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809364741991 -1.468912324828 -1.559348724699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.809364741991 -1.468912324828 -1.559348724699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.809364741991 -1.468912324828 -1.559348724699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809364741991 -1.468912324828 -1.559348724699 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760346000605 -2.240345769107 -3.477513439302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760346000605 -2.240345769107 -3.477513439302 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552596892180 -4.515095868077 -0.096286659928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552596892180 -4.515095868077 -0.096286659928 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552596800420 4.515095883604 -0.096286384143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552596800420 4.515095883604 -0.096286384143 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325662457733 -1.468893469748 2.708961476396 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.325662457733 -1.468893469748 2.708961476396 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.325662457733 -1.468893469748 2.708961476396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325662457733 -1.468893469748 2.708961476396 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392301210937 -2.223896321101 3.580364185349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392301210937 -2.223896321101 3.580364185349 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.925908110960 -2.207948331026 3.791128432759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.925908110960 -2.207948331026 3.791128432759 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325662416227 1.468893304931 2.708961558922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.325662416227 1.468893304931 2.708961558922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.325662416227 1.468893304931 2.708961558922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325662416227 1.468893304931 2.708961558922 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392301276942 2.223896064724 3.580364302873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392301276942 2.223896064724 3.580364302873 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.925908023772 2.207948154075 3.791128590119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.925908023772 2.207948154075 3.791128590119 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185238171025 -2.163617467671 -0.484345937510 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185238171025 -2.163617467671 -0.484345937510 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185238171025 -2.163617467671 -0.484345937510 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185238171025 -2.163617467671 -0.484345937510 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185238215556 2.163617457766 -0.484345912691 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185238215556 2.163617457766 -0.484345912691 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185238215556 2.163617457766 -0.484345912691 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185238215556 2.163617457766 -0.484345912691 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328113278943 0.000000000000 0.581460279048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.328113278943 0.000000000000 0.581460279048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.328113278943 0.000000000000 0.581460279048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328113278943 0.000000000000 0.581460279048 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.347287402253 -0.000000036800 0.112100299138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.347287402253 -0.000000036800 0.112100299138 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.100329616615 -0.000000037974 2.652869904444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.100329616615 -0.000000037974 2.652869904444 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656529895 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCprodE_vhp115.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=164757679. 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) = -500.584879966 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00101 -0.00046 0.00015 0.00059 0.00007 7 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00001 0.00004 0.00020 -0.00022 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 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45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24977 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60439 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60439 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 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4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72338 174 2PY 0.54087 175 2PZ 0.72454 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23921 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31470 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.345819 -0.051475 0.654523 0.366283 -0.047069 2 C 0.345819 5.070544 0.009583 -0.051475 -0.041981 0.005507 3 C -0.051475 0.009583 5.070544 0.345819 0.005507 -0.041981 4 C 0.654523 -0.051475 0.345819 4.978393 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005507 -0.047069 0.592961 -0.006582 6 H -0.047069 0.005507 -0.041981 0.366283 -0.006582 0.592961 7 C -0.033693 0.347120 -0.048199 -0.017403 0.002220 0.000008 8 H 0.002431 -0.063394 0.003266 0.001584 0.000333 0.000010 9 C -0.017403 -0.048199 0.347120 -0.033693 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345632 -0.025713 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025713 0.345632 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045179 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001077 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 23 H -0.000110 0.002674 0.002674 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347120 -0.063394 -0.048199 0.003266 -0.000011 0.370090 3 C -0.048199 0.003266 0.347120 -0.063394 0.370090 -0.000011 4 C -0.017403 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895959 0.375347 0.330848 -0.036499 0.005516 -0.036973 8 H 0.375347 0.615015 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895959 0.375347 -0.036973 0.005516 10 H -0.036499 -0.006016 0.375347 0.615015 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009895 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032036 0.002697 0.227045 -0.042461 0.000839 -0.000074 20 O 0.227045 -0.042461 -0.032036 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057770 0.005694 -0.000360 -0.000360 22 H 0.002829 0.000248 0.002829 0.000248 -0.000002 -0.000002 23 H 0.002014 -0.000608 0.002014 -0.000608 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025713 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345632 -0.033509 -0.030500 -0.039856 0.001503 0.001613 4 C -0.025713 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009895 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357693 -0.032808 -0.030335 14 H 0.362107 0.587259 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591212 -0.030335 0.004162 -0.010652 16 C 0.357693 -0.032808 -0.030335 5.086298 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587259 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591212 19 O -0.001635 0.009464 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009464 0.000158 21 C 0.000602 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001098 -0.045179 0.001077 -0.000426 0.002674 3 C -0.045179 -0.001098 0.001077 -0.000426 0.002674 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032036 0.227045 -0.057770 0.002829 0.002014 8 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 9 C 0.227045 -0.032036 -0.057770 0.002829 0.002014 10 H -0.042461 0.002697 0.005694 0.000248 -0.000608 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001635 0.000883 0.000602 0.000148 -0.001133 14 H 0.009464 -0.000390 -0.000480 0.000119 0.000190 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001635 0.000602 0.000148 -0.001133 17 H -0.000390 0.009464 -0.000480 0.000119 0.000190 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257476 -0.048504 0.264207 -0.033603 -0.053402 20 O -0.048504 8.257476 0.264207 -0.033603 -0.053402 21 C 0.264207 0.264207 4.641951 0.373220 0.352792 22 H -0.033603 -0.033603 0.373220 0.617906 -0.073485 23 H -0.053402 -0.053402 0.352792 -0.073485 0.701770 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118214 5 H 0.130734 6 H 0.130734 7 C 0.126691 8 H 0.141223 9 C 0.126691 10 H 0.141223 11 H 0.129800 12 H 0.129800 13 C -0.280859 14 H 0.150713 15 H 0.141595 16 C -0.280859 17 H 0.150713 18 H 0.141595 19 O -0.507641 20 O -0.507641 21 C 0.206321 22 H 0.143705 23 H 0.119484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018997 3 C -0.018997 4 C 0.012520 7 C 0.267914 9 C 0.267914 13 C 0.011448 16 C 0.011448 19 O -0.507641 20 O -0.507641 21 C 0.469510 APT charges: 1 1 C -0.029105 2 C 0.045597 3 C 0.045597 4 C -0.029105 5 H 0.006838 6 H 0.006838 7 C 0.439913 8 H -0.066556 9 C 0.439913 10 H -0.066556 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023013 15 H -0.039032 16 C 0.072401 17 H -0.023013 18 H -0.039032 19 O -0.690655 20 O -0.690655 21 C 0.841435 22 H -0.076003 23 H -0.105723 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.000645 3 C -0.000645 4 C -0.022267 7 C 0.373356 9 C 0.373356 13 C 0.010356 16 C 0.010356 19 O -0.690655 20 O -0.690655 21 C 0.659710 Electronic spatial extent (au): = 1323.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0000 XZ= -2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0232 YYY= 0.0000 ZZZ= -2.8508 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5939 XZZ= -5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7022 YYYY= -446.1390 ZZZZ= -383.2083 XXXY= 0.0000 XXXZ= -18.3440 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6007 YYZZ= -135.7997 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= 0.0000 N-N= 6.768656529895D+02 E-N=-2.518923540875D+03 KE= 4.960157548234D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082180 2.272908 13 O -0.991860 2.736006 14 O -0.862673 1.369835 15 O -0.752367 1.586313 16 O -0.749561 1.504889 17 O -0.741181 1.507939 18 O -0.641569 1.710410 19 O -0.618471 1.581087 20 O -0.592238 1.505131 21 O -0.587800 1.480897 22 O -0.527941 1.019410 23 O -0.509543 1.090736 24 O -0.497700 1.537381 25 O -0.485262 1.473037 26 O -0.448347 1.147886 27 O -0.437967 1.530508 28 O -0.433317 1.391006 29 O -0.405294 1.380814 30 O -0.405044 1.341056 31 O -0.394952 1.177166 32 O -0.386048 1.201125 33 O -0.376010 1.489383 34 O -0.351924 1.595986 35 O -0.335969 2.232504 36 O -0.323678 1.652588 37 O -0.307107 1.458532 38 O -0.299960 1.564018 39 O -0.262197 2.081952 40 O -0.261260 1.597106 41 O -0.237733 1.751492 42 V 0.012002 1.420131 43 V 0.081308 0.928622 44 V 0.101526 1.057201 45 V 0.109086 0.991371 46 V 0.130885 1.874997 47 V 0.135917 1.155870 48 V 0.140623 1.546524 49 V 0.144996 1.066053 50 V 0.154699 1.194871 51 V 0.171915 1.351364 52 V 0.173280 1.563123 53 V 0.176102 1.276541 54 V 0.202035 1.723147 55 V 0.205304 1.205824 56 V 0.210669 1.601305 57 V 0.220242 1.666777 58 V 0.223649 1.690850 59 V 0.227629 1.186332 60 V 0.239907 1.564297 61 V 0.246738 1.897572 62 V 0.255221 1.660868 63 V 0.280589 1.671448 64 V 0.317104 2.495750 65 V 0.345306 1.893912 66 V 0.398421 2.188034 67 V 0.422395 2.115126 68 V 0.487670 1.683477 69 V 0.500292 1.874912 70 V 0.516239 1.797129 71 V 0.538635 1.935765 72 V 0.552036 2.649908 73 V 0.555048 2.022800 74 V 0.564199 2.301624 75 V 0.595793 2.315349 76 V 0.595978 2.435890 77 V 0.611269 2.342560 78 V 0.622506 2.207584 79 V 0.635243 2.521470 80 V 0.640671 2.283226 81 V 0.667168 2.358599 82 V 0.675205 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371453 85 V 0.711419 2.257593 86 V 0.768234 2.206739 87 V 0.784681 2.153945 88 V 0.807887 2.693033 89 V 0.810953 2.249300 90 V 0.825026 2.395169 91 V 0.831580 2.609394 92 V 0.845349 2.784555 93 V 0.848272 2.792871 94 V 0.852544 2.492562 95 V 0.864612 2.688582 96 V 0.867537 2.607175 97 V 0.880282 2.586370 98 V 0.898998 2.533278 99 V 0.916035 2.689552 100 V 0.920730 2.403202 101 V 0.933696 2.518062 102 V 0.940883 2.862073 103 V 0.948590 2.797675 104 V 0.963654 2.540221 105 V 1.026812 2.600019 106 V 1.032063 2.802294 107 V 1.087936 2.312701 108 V 1.106557 2.872489 109 V 1.112235 3.112431 110 V 1.160040 2.386198 111 V 1.174800 2.557170 112 V 1.198252 2.562499 113 V 1.213514 2.288471 114 V 1.256041 2.482522 115 V 1.304698 2.608991 116 V 1.330205 2.550708 117 V 1.373040 2.939007 118 V 1.392211 2.868407 119 V 1.485253 2.626410 120 V 1.488908 2.678645 121 V 1.532450 2.725649 122 V 1.583309 2.743494 123 V 1.608986 2.758646 124 V 1.626654 2.900489 125 V 1.638735 2.834854 126 V 1.671438 2.897477 127 V 1.699202 2.985532 128 V 1.712291 3.009348 129 V 1.743273 2.988638 130 V 1.766140 3.038883 131 V 1.771465 3.105993 132 V 1.781177 3.047477 133 V 1.835457 3.347754 134 V 1.837236 3.057166 135 V 1.871273 3.326291 136 V 1.905991 3.274542 137 V 1.925471 3.387380 138 V 1.932739 3.290504 139 V 1.997075 3.525072 140 V 2.011354 3.877068 141 V 2.014800 3.693346 142 V 2.021777 3.390636 143 V 2.051482 3.637676 144 V 2.056792 3.502409 145 V 2.072629 3.515843 146 V 2.096429 3.527814 147 V 2.124970 3.542129 148 V 2.129599 3.629481 149 V 2.187373 3.452655 150 V 2.210563 3.741698 151 V 2.216177 3.873986 152 V 2.244076 3.806156 153 V 2.263053 3.674858 154 V 2.310626 3.759551 155 V 2.366546 3.767906 156 V 2.373208 3.814511 157 V 2.391220 3.785315 158 V 2.412344 3.733840 159 V 2.441155 4.009329 160 V 2.463041 3.895614 161 V 2.468373 3.929092 162 V 2.488343 3.944739 163 V 2.544564 3.988167 164 V 2.572873 4.036094 165 V 2.623864 4.313223 166 V 2.669988 4.162930 167 V 2.676462 4.200253 168 V 2.695468 4.183630 169 V 2.706656 4.236238 170 V 2.726966 4.238465 171 V 2.777131 4.474554 172 V 2.821767 4.340512 173 V 2.825685 4.374269 174 V 2.868960 4.647940 175 V 2.898675 4.626150 176 V 2.926761 4.663677 177 V 2.990734 4.591591 178 V 3.155969 5.126552 179 V 4.018685 10.854010 180 V 4.174556 10.154316 181 V 4.213948 10.609880 182 V 4.268068 10.215033 183 V 4.274129 10.388667 184 V 4.414549 10.638102 185 V 4.428030 10.558993 186 V 4.560053 10.554791 187 V 4.564674 10.637074 188 V 4.712799 11.132460 189 V 5.031569 12.107956 Total kinetic energy from orbitals= 4.960157548234D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.569 -10.746 0.000 114.202 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 --- -9.0970 -1.7704 -0.0010 -0.0009 -0.0008 6.7236 Low frequencies --- 109.2822 159.4947 236.6435 Diagonal vibrational polarizability: 12.1008635 3.4682005 9.8009127 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 -- 109.2803 159.4928 236.6428 Red. masses -- 5.2669 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8252 4.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.4050 349.9547 366.8572 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2778 489.1124 584.4456 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9161 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1125 638.8541 717.0260 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3720 4.0466 37.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0020 793.4616 797.3699 Red. masses -- 9.8965 5.1448 3.9113 Frc consts -- 3.2276 1.9084 1.4652 IR Inten -- 0.2185 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7679 835.2482 870.3123 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4255 4.5303 7.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.4281 962.5386 964.1268 Red. masses -- 2.2589 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9502 0.2370 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5962 999.4952 1025.1743 Red. masses -- 2.7323 4.8961 4.5441 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0451 16.5706 10.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8090 1052.1457 1066.6865 Red. masses -- 2.4748 2.1470 3.1886 Frc consts -- 1.5463 1.4003 2.1376 IR Inten -- 8.0653 1.0816 11.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5896 1117.5098 1138.1893 Red. masses -- 2.8447 2.7907 2.1692 Frc consts -- 2.0008 2.0534 1.6557 IR Inten -- 24.3513 12.6089 130.1936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0926 1169.3503 1191.2074 Red. masses -- 1.2978 1.0813 2.0015 Frc consts -- 1.0202 0.8711 1.6734 IR Inten -- 26.5733 8.3630 111.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.37 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3879 1219.2473 1268.6883 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1729 1303.4473 1326.1231 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0152 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2136 1348.1788 1372.8915 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 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 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6268 1394.4752 1397.2918 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2764 0.2828 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5457 1458.1094 1523.1322 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7549 1.5991 1.4687 IR Inten -- 0.5757 9.2595 1.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9185 1590.6016 1688.6092 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4805 4.9344 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3682 3066.3932 3068.1890 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6071 5.8763 6.0785 IR Inten -- 101.8314 16.5074 90.0936 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -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 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4796 3076.0753 3087.0823 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7489 33.6926 75.0528 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 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 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 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 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8760 3099.6195 3100.3863 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2302 0.1993 5.4600 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 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 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0340 3183.2207 3205.5113 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4658 8.3750 31.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 897.202791528.159561667.70345 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.3 (Joules/Mol) 125.67717 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.47 340.48 360.28 503.51 (Kelvin) 527.83 571.59 703.72 840.89 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.33 1384.88 1387.16 1420.93 1438.05 1475.00 1481.66 1513.80 1534.72 1571.99 1607.85 1637.60 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.04 2288.52 2429.53 4290.96 4411.85 4414.43 4422.05 4425.78 4441.62 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849324D-77 -77.070927 -177.462367 Total V=0 0.112452D+16 15.050968 34.656134 Vib (Bot) 0.212842D-90 -90.671942 -208.779861 Vib (Bot) 1 0.187447D+01 0.272879 0.628328 Vib (Bot) 2 0.126775D+01 0.103034 0.237244 Vib (Bot) 3 0.829854D+00 -0.080998 -0.186505 Vib (Bot) 4 0.779275D+00 -0.108309 -0.249392 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698505 Vib (Bot) 7 0.449536D+00 -0.347235 -0.799539 Vib (Bot) 8 0.339256D+00 -0.469472 -1.081000 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348738 Vib (V=0) 0.281808D+02 1.449953 3.338640 Vib (V=0) 1 0.244001D+01 0.387392 0.892003 Vib (V=0) 2 0.186279D+01 0.270164 0.622075 Vib (V=0) 3 0.146884D+01 0.166976 0.384475 Vib (V=0) 4 0.142589D+01 0.154086 0.354795 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068005 0.000045804 0.000039171 2 6 0.000070168 -0.000033048 -0.000027426 3 6 0.000070174 0.000033049 -0.000027427 4 6 -0.000068009 -0.000045806 0.000039171 5 1 -0.000000897 0.000009089 -0.000004493 6 1 -0.000000897 -0.000009089 -0.000004493 7 6 -0.000049978 0.000086934 -0.000018372 8 1 -0.000019319 -0.000013574 0.000027909 9 6 -0.000049983 -0.000086935 -0.000018369 10 1 -0.000019319 0.000013574 0.000027907 11 1 0.000000005 0.000012998 0.000003778 12 1 0.000000006 -0.000012998 0.000003778 13 6 0.000003734 0.000059502 0.000021756 14 1 0.000043333 -0.000009003 -0.000010431 15 1 -0.000009952 -0.000010697 0.000020530 16 6 0.000003734 -0.000059501 0.000021757 17 1 0.000043332 0.000009002 -0.000010432 18 1 -0.000009951 0.000010696 0.000020529 19 8 0.000067921 -0.000088697 -0.000086958 20 8 0.000067921 0.000088705 -0.000086958 21 6 -0.000227605 -0.000000011 0.000214361 22 1 0.000095068 0.000000001 -0.000026999 23 1 0.000058518 0.000000002 -0.000118291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227605 RMS 0.000058057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110982 RMS 0.000024828 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 --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08247 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30008 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057148 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R14 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R25 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A5 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A11 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A19 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A21 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A24 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A27 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 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A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 45 minutes 38.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:46:09 2017.