Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044655/Gau-30858.inp" -scrdir="/home/scan-user-1/run/10044655/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30859. 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: ES64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1444155.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprint i ntegral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,11=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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 -3.21957 0.35748 -0.02347 C -3.21958 1.69886 -0.02345 C -3.09659 2.33053 -1.39431 C -1.78035 1.80147 -2.02987 C -1.78034 0.25492 -2.02988 C -3.09658 -0.27416 -1.39434 H -3.29736 -0.28142 0.84154 H -3.29737 2.33774 0.84157 H -3.1135 3.4366 -1.34865 H -1.66426 2.19358 -3.05398 H -1.66424 -0.13719 -3.05399 H -3.11349 -1.38023 -1.3487 H -0.91888 -0.12769 -1.45427 H -0.91889 2.18408 -1.45427 C -4.24843 1.80755 -2.29569 C -4.2484 0.24884 -2.29569 C -6.14631 1.02817 -1.15788 H -4.22556 2.26204 -3.3038 H -4.22558 -0.20556 -3.30385 H -7.20922 1.02816 -1.43397 H -5.92785 1.02816 -0.08078 O -5.54335 2.18024 -1.77644 O -5.54333 -0.12388 -1.77647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1027 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1027 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1044 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1061 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.099 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.44 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.44 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6518 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3387 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0095 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6519 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3388 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0093 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2721 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2184 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.9439 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7047 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 106.0243 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 110.4242 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.899 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.3541 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2363 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8288 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.2687 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.1833 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8986 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8291 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.2688 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.3541 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2364 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.1832 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2719 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2181 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.9436 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7045 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0246 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4249 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.6745 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 112.0387 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 111.6784 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.2617 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9574 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 103.8999 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 109.6772 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 112.0429 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.6788 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.2565 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9564 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8982 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.026 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.295 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.2951 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.7413 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.7415 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.2738 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8724 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.8727 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9878 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9879 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.6653 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.2864 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -56.6878 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.3461 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7022 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 123.3009 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.6645 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.2866 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 56.6885 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.3466 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7024 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -123.3005 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7539 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 177.2762 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.345 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.1194 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.3584 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.0205 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -61.5427 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 60.9796 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 177.3585 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -53.7675 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 178.2427 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 62.1512 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 61.3946 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -66.5952 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 177.3133 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -177.4385 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 54.5716 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -61.5199 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 122.2415 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.4759 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -122.2404 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.2831 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.4772 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -117.2818 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0007 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7549 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.1197 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.5414 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -177.2772 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.358 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -60.9809 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.3439 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.0209 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -177.3598 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 53.7674 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -178.2444 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.1521 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -61.3945 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 66.5938 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -177.3139 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 177.4383 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -54.5735 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 61.5189 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -126.749 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 120.1056 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) 126.745 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0039 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -113.1493 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) -120.1045 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 113.1466 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0012 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -103.8922 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 14.8718 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 135.154 calculate D2E/DX2 analytically ! ! D74 D(6,16,23,17) 103.893 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -14.8739 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -135.149 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -138.9518 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 94.1787 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -24.4159 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 138.9527 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -94.1777 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 24.4168 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -3.219569 0.357479 -0.023468 2 6 0 -3.219576 1.698861 -0.023454 3 6 0 -3.096590 2.330533 -1.394305 4 6 0 -1.780347 1.801466 -2.029865 5 6 0 -1.780337 0.254920 -2.029876 6 6 0 -3.096581 -0.274162 -1.394337 7 1 0 -3.297357 -0.281417 0.841542 8 1 0 -3.297369 2.337740 0.841569 9 1 0 -3.113504 3.436598 -1.348647 10 1 0 -1.664263 2.193584 -3.053977 11 1 0 -1.664238 -0.137186 -3.053991 12 1 0 -3.113487 -1.380229 -1.348698 13 1 0 -0.918884 -0.127688 -1.454273 14 1 0 -0.918892 2.184075 -1.454267 15 6 0 -4.248428 1.807552 -2.295692 16 6 0 -4.248399 0.248835 -2.295691 17 6 0 -6.146307 1.028168 -1.157877 18 1 0 -4.225556 2.262037 -3.303802 19 1 0 -4.225578 -0.205559 -3.303846 20 1 0 -7.209218 1.028160 -1.433970 21 1 0 -5.927852 1.028161 -0.080784 22 8 0 -5.543350 2.180244 -1.776442 23 8 0 -5.543326 -0.123882 -1.776465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341382 0.000000 3 C 2.405672 1.514387 0.000000 4 C 2.860435 2.471354 1.554459 0.000000 5 C 2.471352 2.860438 2.538630 1.546546 0.000000 6 C 1.514390 2.405674 2.604695 2.538622 1.554457 7 H 1.078184 2.162353 3.444068 3.858069 3.291512 8 H 2.162354 1.078185 2.244882 3.291516 3.858072 9 H 3.353852 2.187948 1.107136 2.216985 3.516317 10 H 3.869657 3.442066 2.196549 1.102741 2.195603 11 H 3.442066 3.869664 3.300883 2.195606 1.102741 12 H 2.187948 3.353852 3.711081 3.516310 2.216981 13 H 2.752406 3.267523 3.284638 2.189763 1.104450 14 H 3.267530 2.752418 2.183441 1.104449 2.189761 15 C 2.885180 2.496681 1.553299 2.482363 2.927934 16 C 2.496656 2.885154 2.544136 2.927901 2.482343 17 C 3.209751 3.209751 3.324579 4.518845 4.518848 18 H 3.924276 3.477046 2.219332 2.795369 3.410352 19 H 3.477060 3.924261 3.369380 3.410327 2.795397 20 H 4.284464 4.284465 4.314100 5.515953 5.515954 21 H 2.790680 2.790678 3.381945 4.647442 4.647445 22 O 3.434436 2.950360 2.480978 3.790500 4.234545 23 O 2.950348 3.434422 3.486648 4.234523 3.790487 6 7 8 9 10 6 C 0.000000 7 H 2.244887 0.000000 8 H 3.444071 2.619157 0.000000 9 H 3.711080 4.319070 2.457304 0.000000 10 H 3.300865 4.895681 4.226475 2.559987 0.000000 11 H 2.196547 4.226471 4.895688 4.216693 2.330770 12 H 1.107137 2.457305 4.319071 4.816827 4.216677 13 H 2.183440 3.309310 4.123884 4.187081 2.915981 14 H 3.284639 4.123892 3.309325 2.529089 1.764863 15 C 2.544155 3.887231 3.320846 2.199713 2.720648 16 C 1.553271 3.320825 3.887208 3.513789 3.321868 17 C 3.324576 3.718764 3.718765 3.877476 5.004209 18 H 3.369413 4.951221 4.248690 2.537496 2.574358 19 H 2.219361 4.248716 4.951203 4.280750 3.518331 20 H 4.314093 4.711221 4.711225 4.752129 5.893145 21 H 3.381947 3.079803 3.079801 3.915176 5.326939 22 O 3.486659 4.237700 3.453001 2.768679 4.084065 23 O 2.480961 3.452992 4.237689 4.331753 4.695723 11 12 13 14 15 11 H 0.000000 12 H 2.559981 0.000000 13 H 1.764863 2.529088 0.000000 14 H 2.915975 4.187082 2.311763 0.000000 15 C 3.321906 3.513807 3.941954 3.454790 0.000000 16 C 2.720647 2.199698 3.454768 3.941924 1.558717 17 C 5.004222 3.877472 5.361884 5.361887 2.346062 18 H 3.518384 4.280798 4.479467 3.789576 1.106059 19 H 2.574406 2.537558 3.789619 4.479449 2.251558 20 H 5.893157 4.752118 6.395678 6.395682 3.180612 21 H 5.326950 3.915175 5.320923 5.320928 2.886821 22 O 4.695756 4.331763 5.178420 4.635669 1.444072 23 O 4.084063 2.768666 4.635654 5.178404 2.382603 16 17 18 19 20 16 C 0.000000 17 C 2.346068 0.000000 18 H 2.251620 3.133163 0.000000 19 H 1.106061 3.133124 2.467596 0.000000 20 H 3.180623 1.098184 3.731081 3.731033 0.000000 21 H 2.886819 1.099023 3.848130 3.848107 1.863602 22 O 2.382616 1.439951 2.018935 3.124347 2.054191 23 O 1.444074 1.439950 3.124402 2.018916 2.054191 21 22 23 21 H 0.000000 22 O 2.085760 0.000000 23 O 2.085761 2.304126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600997 -0.670705 1.469749 2 6 0 0.600990 0.670677 1.469763 3 6 0 0.723976 1.302349 0.098912 4 6 0 2.040219 0.773282 -0.536648 5 6 0 2.040229 -0.773264 -0.536659 6 6 0 0.723985 -1.302346 0.098880 7 1 0 0.523209 -1.309601 2.334759 8 1 0 0.523197 1.309556 2.334786 9 1 0 0.707062 2.408414 0.144570 10 1 0 2.156303 1.165400 -1.560760 11 1 0 2.156328 -1.165370 -1.560774 12 1 0 0.707079 -2.408413 0.144519 13 1 0 2.901682 -1.155872 0.038944 14 1 0 2.901674 1.155891 0.038950 15 6 0 -0.427862 0.779368 -0.802475 16 6 0 -0.427833 -0.779349 -0.802474 17 6 0 -2.325741 -0.000016 0.335340 18 1 0 -0.404990 1.233853 -1.810585 19 1 0 -0.405012 -1.233743 -1.810629 20 1 0 -3.388652 -0.000024 0.059247 21 1 0 -2.107286 -0.000023 1.412433 22 8 0 -1.722784 1.152060 -0.283225 23 8 0 -1.722760 -1.152066 -0.283248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269615 1.1689122 1.0615089 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135719662749 -1.267448698728 2.777423001901 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135719662749 -1.267448698728 2.777423001901 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135719662749 -1.267448698728 2.777423001901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135719662749 -1.267448698728 2.777423001901 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.135706490357 1.267395920855 2.777449458067 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 1.135706490357 1.267395920855 2.777449458067 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 1.135706490357 1.267395920855 2.777449458067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.135706490357 1.267395920855 2.777449458067 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368116374762 2.461083001561 0.186916499074 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 1.368116374762 2.461083001561 0.186916499074 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 1.368116374762 2.461083001561 0.186916499074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368116374762 2.461083001561 0.186916499074 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.855455147124 1.461291210966 -1.014117841943 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 3.855455147124 1.461291210966 -1.014117841943 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 3.855455147124 1.461291210966 -1.014117841943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.855455147124 1.461291210966 -1.014117841943 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.855473980176 -1.461257180945 -1.014138628930 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 C5 Shell 18 SP 3 bf 62 - 65 3.855473980176 -1.461257180945 -1.014138628930 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 C5 Shell 19 SP 1 bf 66 - 69 3.855473980176 -1.461257180945 -1.014138628930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.855473980176 -1.461257180945 -1.014138628930 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.368133274155 -2.461077208136 0.186856027838 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 C6 Shell 22 SP 3 bf 77 - 80 1.368133274155 -2.461077208136 0.186856027838 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 C6 Shell 23 SP 1 bf 81 - 84 1.368133274155 -2.461077208136 0.186856027838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.368133274155 -2.461077208136 0.186856027838 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.988721619798 -2.474787162894 4.412055004108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.988721619798 -2.474787162894 4.412055004108 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.988699051827 2.474702266137 4.412106026714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.988699051827 2.474702266137 4.412106026714 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.336153592873 4.551242937433 0.273197614850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.336153592873 4.551242937433 0.273197614850 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.074822131814 2.202286837921 -2.949409051344 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 4.074822131814 2.202286837921 -2.949409051344 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.074869278198 -2.202230140826 -2.949435507510 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 4.074869278198 -2.202230140826 -2.949435507510 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.336185518231 -4.551240922056 0.273101238817 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 1.336185518231 -4.551240922056 0.273101238817 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483384210643 -2.184281552962 0.073593402337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.483384210643 -2.184281552962 0.073593402337 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483369188814 2.184317401177 0.073604740694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483369188814 2.184317401177 0.073604740694 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808542016402 1.472792186681 -1.516458070669 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 C15 Shell 42 SP 3 bf 108 - 111 -0.808542016402 1.472792186681 -1.516458070669 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 C15 Shell 43 SP 1 bf 112 - 115 -0.808542016402 1.472792186681 -1.516458070669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808542016402 1.472792186681 -1.516458070669 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.808487279059 -1.472756061994 -1.516456180943 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 -0.808487279059 -1.472756061994 -1.516456180943 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 -0.808487279059 -1.472756061994 -1.516456180943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.808487279059 -1.472756061994 -1.516456180943 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.395013592115 -0.000030046876 0.633700669220 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 C17 Shell 50 SP 3 bf 138 - 141 -4.395013592115 -0.000030046876 0.633700669220 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 C17 Shell 51 SP 1 bf 142 - 145 -4.395013592115 -0.000030046876 0.633700669220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.395013592115 -0.000030046876 0.633700669220 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.765320181421 2.331644367236 -3.421509882493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.765320181421 2.331644367236 -3.421509882493 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.765361857846 -2.331436279368 -3.421593030442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.765361857846 -2.331436279368 -3.421593030442 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.403624285747 -0.000045120555 0.111960512013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.403624285747 -0.000045120555 0.111960512013 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.982193469756 -0.000043284029 2.669111458868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.982193469756 -0.000043284029 2.669111458868 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.255589944377 2.177078052361 -0.535217776168 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 O22 Shell 62 SP 3 bf 161 - 164 -3.255589944377 2.177078052361 -0.535217776168 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 O22 Shell 63 SP 1 bf 165 - 168 -3.255589944377 2.177078052361 -0.535217776168 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.255589944377 2.177078052361 -0.535217776168 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.255544686613 -2.177089063301 -0.535261239869 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 O23 Shell 66 SP 3 bf 176 - 179 -3.255544686613 -2.177089063301 -0.535261239869 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 O23 Shell 67 SP 1 bf 180 - 183 -3.255544686613 -2.177089063301 -0.535261239869 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.255544686613 -2.177089063301 -0.535261239869 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3905704728 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580892237 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 9.48D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-10 1.75D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-13 4.55D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. 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 -- -19.14338 -19.14338 -10.27061 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97499 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60870 -0.59303 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43034 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31702 -0.30649 -0.30442 -0.26333 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13804 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18347 0.19330 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22513 0.23267 0.23915 Alpha virt. eigenvalues -- 0.25364 0.28705 0.30580 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50691 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61548 0.63633 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68663 0.70674 0.73101 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85276 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90076 0.91518 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97224 0.98330 1.01665 Alpha virt. eigenvalues -- 1.06266 1.10885 1.11575 1.14435 1.17300 Alpha virt. eigenvalues -- 1.19064 1.21362 1.26270 1.28302 1.30347 Alpha virt. eigenvalues -- 1.39417 1.39419 1.47806 1.48994 1.50922 Alpha virt. eigenvalues -- 1.58529 1.62198 1.64346 1.68473 1.70446 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74896 1.75290 1.76027 Alpha virt. eigenvalues -- 1.80419 1.82716 1.83030 1.86333 1.86747 Alpha virt. eigenvalues -- 1.92176 1.95437 1.96246 1.96580 1.98463 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05960 2.06113 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13527 2.20950 2.21994 2.22745 Alpha virt. eigenvalues -- 2.24041 2.27068 2.29008 2.30057 2.36054 Alpha virt. eigenvalues -- 2.39371 2.40476 2.43588 2.43880 2.46792 Alpha virt. eigenvalues -- 2.47786 2.54222 2.59415 2.61430 2.65744 Alpha virt. eigenvalues -- 2.66300 2.69370 2.69577 2.70084 2.74812 Alpha virt. eigenvalues -- 2.77581 2.84215 2.86884 2.89208 2.92709 Alpha virt. eigenvalues -- 2.97414 3.13479 4.00061 4.17351 4.18046 Alpha virt. eigenvalues -- 4.26862 4.30016 4.42951 4.43189 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71900 4.98236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23984 -10.23966 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 4 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00020 0.00022 0.00100 -0.00005 0.00293 7 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 8 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 9 3PZ -0.00006 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 18 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 19 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00014 0.00026 0.00100 -0.00004 -0.00293 22 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 23 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00225 24 3PZ 0.00002 -0.00020 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 28 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 29 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 30 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 33 2PX -0.00005 -0.00004 0.00003 0.00007 0.00021 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00005 -0.00135 0.00344 -0.00607 37 3PX 0.00026 0.00030 0.00021 -0.00181 0.00276 38 3PY 0.00004 0.00016 0.00074 -0.00049 0.00163 39 3PZ -0.00011 -0.00024 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00008 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 48 2PX -0.00003 -0.00002 -0.00001 0.00011 -0.00014 49 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00071 -0.00040 0.00020 0.00045 -0.00042 52 3PX 0.00046 0.00021 -0.00024 -0.00041 0.00083 53 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 54 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 57 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 62 2S -0.00010 0.00011 -0.00005 -0.00016 -0.00019 63 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 64 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 66 3S 0.00060 -0.00055 0.00020 0.00045 0.00043 67 3PX -0.00040 0.00031 -0.00024 -0.00040 -0.00083 68 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 69 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 73 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 74 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 77 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 78 2PX 0.00004 -0.00005 0.00003 0.00007 -0.00021 79 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 80 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 81 3S -0.00014 -0.00002 -0.00135 0.00342 0.00608 82 3PX -0.00018 0.00035 0.00021 -0.00180 -0.00276 83 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00163 84 3PZ 0.00005 -0.00025 -0.00046 -0.00055 -0.00020 85 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 86 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 87 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 88 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00008 89 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 91 7 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 92 2S 0.00000 0.00009 0.00000 0.00027 0.00062 93 8 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 94 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 95 9 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 96 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 97 10 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 98 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 99 11 H 1S -0.00005 0.00004 -0.00003 -0.00005 -0.00010 100 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00012 -0.00007 0.00009 0.00041 0.00059 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 107 15 C 1S 0.00001 -0.00001 -0.00021 0.70351 -0.70132 108 2S 0.00010 0.00013 -0.00042 0.03513 -0.03638 109 2PX -0.00026 -0.00017 0.00001 -0.00037 0.00025 110 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 111 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 112 3S -0.00166 -0.00093 0.00126 -0.01069 0.02555 113 3PX 0.00139 0.00056 -0.00063 -0.00022 0.00000 114 3PY -0.00031 -0.00035 -0.00049 -0.00071 -0.00485 115 3PZ -0.00040 -0.00001 0.00088 -0.00160 0.00469 116 4XX 0.00021 0.00011 0.00008 -0.00614 0.00584 117 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 118 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 119 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 120 4XZ -0.00006 -0.00004 -0.00013 -0.00006 0.00004 121 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 122 16 C 1S -0.00001 0.00000 -0.00021 0.70096 0.70386 123 2S -0.00007 0.00015 -0.00042 0.03500 0.03650 124 2PX 0.00022 -0.00022 0.00001 -0.00037 -0.00025 125 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 126 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 127 3S 0.00140 -0.00129 0.00126 -0.01059 -0.02559 128 3PX -0.00123 0.00086 -0.00063 -0.00022 0.00000 129 3PY -0.00022 0.00041 0.00049 0.00073 -0.00484 130 3PZ 0.00038 -0.00010 0.00088 -0.00158 -0.00470 131 4XX -0.00018 0.00016 0.00008 -0.00612 -0.00586 132 4YY -0.00010 0.00002 -0.00008 -0.00638 -0.00578 133 4ZZ -0.00005 0.00003 -0.00008 -0.00606 -0.00570 134 4XY -0.00005 0.00008 -0.00004 0.00005 -0.00001 135 4XZ 0.00005 -0.00006 -0.00013 -0.00006 -0.00004 136 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 137 17 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 138 2S 0.00004 0.00033 0.04861 -0.00070 0.00000 139 2PX 0.00002 0.00017 0.00070 -0.00006 0.00000 140 2PY 0.00041 -0.00005 0.00000 0.00000 0.00018 141 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00034 -0.00292 -0.01442 0.00287 0.00001 143 3PX -0.00007 -0.00056 -0.00115 0.00176 0.00000 144 3PY -0.00110 0.00013 0.00000 0.00000 0.00002 145 3PZ 0.00009 0.00078 0.00023 -0.00023 0.00000 146 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 147 4YY 0.00005 0.00041 -0.00876 -0.00007 0.00000 148 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 149 4XY 0.00014 -0.00002 0.00000 0.00000 0.00001 150 4XZ -0.00001 -0.00009 0.00003 -0.00019 0.00000 151 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 152 18 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00013 153 2S 0.00001 0.00010 0.00024 0.00151 -0.00097 154 19 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 155 2S 0.00001 0.00010 0.00024 0.00150 0.00098 156 20 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 157 2S 0.00001 0.00011 0.00232 0.00038 0.00000 158 21 H 1S 0.00002 0.00015 -0.00003 -0.00020 0.00000 159 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 160 22 O 1S 0.77886 0.61551 -0.00010 -0.00007 0.00018 161 2S 0.02014 0.01597 -0.00015 -0.00012 0.00066 162 2PX 0.00027 0.00021 0.00009 -0.00008 0.00006 163 2PY -0.00063 -0.00047 0.00002 0.00000 -0.00002 164 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 165 3S 0.01031 0.00812 0.00201 0.00123 -0.00548 166 3PX 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-0.00004 -0.00048 186 4ZZ 0.00509 -0.00643 -0.00010 -0.00017 -0.00041 187 4XY -0.00001 -0.00001 0.00015 -0.00008 -0.00009 188 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 189 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 1 1 C 1S 0.00806 0.00802 -0.00114 0.00093 0.70194 2 2S 0.00022 0.00018 -0.00037 0.00049 0.03498 3 2PX 0.00004 0.00003 -0.00005 0.00000 -0.00008 4 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00011 5 2PZ -0.00024 0.00001 0.00012 -0.00014 -0.00031 6 3S 0.01089 0.00294 0.00054 -0.00294 -0.00753 7 3PX 0.00053 0.00004 0.00013 -0.00025 0.00015 8 3PY 0.00114 -0.00060 0.00034 -0.00151 0.00036 9 3PZ -0.00631 -0.00129 -0.00060 0.00138 0.00132 10 4XX -0.00013 -0.00021 -0.00009 0.00009 -0.00664 11 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00652 12 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 13 4XY 0.00003 0.00003 0.00004 -0.00005 0.00001 14 4XZ -0.00002 0.00000 -0.00008 0.00008 -0.00004 15 4YZ 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-0.00241 72 4ZZ 0.00519 73 4XY 0.00706 74 4XZ 0.00730 75 4YZ 0.00693 76 6 C 1S 1.99290 77 2S 0.68082 78 2PX 0.68403 79 2PY 0.71666 80 2PZ 0.69125 81 3S 0.59237 82 3PX 0.22888 83 3PY 0.29886 84 3PZ 0.23428 85 4XX -0.00588 86 4YY 0.01072 87 4ZZ -0.00383 88 4XY 0.00558 89 4XZ 0.01063 90 4YZ 0.00660 91 7 H 1S 0.53336 92 2S 0.33320 93 8 H 1S 0.53336 94 2S 0.33320 95 9 H 1S 0.52996 96 2S 0.33853 97 10 H 1S 0.52933 98 2S 0.33567 99 11 H 1S 0.52933 100 2S 0.33567 101 12 H 1S 0.52996 102 2S 0.33853 103 13 H 1S 0.52800 104 2S 0.32798 105 14 H 1S 0.52800 106 2S 0.32798 107 15 C 1S 1.99266 108 2S 0.69856 109 2PX 0.59773 110 2PY 0.70487 111 2PZ 0.70611 112 3S 0.49686 113 3PX 0.13695 114 3PY 0.23537 115 3PZ 0.25950 116 4XX 0.00476 117 4YY -0.00008 118 4ZZ 0.00621 119 4XY 0.01014 120 4XZ 0.01425 121 4YZ 0.00823 122 16 C 1S 1.99266 123 2S 0.69856 124 2PX 0.59773 125 2PY 0.70487 126 2PZ 0.70612 127 3S 0.49685 128 3PX 0.13695 129 3PY 0.23537 130 3PZ 0.25950 131 4XX 0.00476 132 4YY -0.00008 133 4ZZ 0.00621 134 4XY 0.01014 135 4XZ 0.01424 136 4YZ 0.00822 137 17 C 1S 1.99201 138 2S 0.71262 139 2PX 0.71778 140 2PY 0.52613 141 2PZ 0.72060 142 3S 0.46065 143 3PX 0.23974 144 3PY 0.11451 145 3PZ 0.23544 146 4XX 0.01268 147 4YY 0.00214 148 4ZZ 0.01380 149 4XY 0.01653 150 4XZ 0.00732 151 4YZ 0.01947 152 18 H 1S 0.53440 153 2S 0.32832 154 19 H 1S 0.53440 155 2S 0.32832 156 20 H 1S 0.53926 157 2S 0.31522 158 21 H 1S 0.53952 159 2S 0.32551 160 22 O 1S 1.99239 161 2S 0.89556 162 2PX 0.87870 163 2PY 0.95695 164 2PZ 1.06410 165 3S 1.03003 166 3PX 0.48978 167 3PY 0.57319 168 3PZ 0.63223 169 4XX 0.00533 170 4YY -0.00318 171 4ZZ -0.01073 172 4XY 0.00715 173 4XZ 0.00326 174 4YZ 0.00529 175 23 O 1S 1.99239 176 2S 0.89556 177 2PX 0.87869 178 2PY 0.95695 179 2PZ 1.06410 180 3S 1.03003 181 3PX 0.48978 182 3PY 0.57319 183 3PZ 0.63223 184 4XX 0.00533 185 4YY -0.00318 186 4ZZ -0.01073 187 4XY 0.00715 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947620 0.660060 -0.042523 -0.031492 -0.031779 0.358591 2 C 0.660060 4.947612 0.358593 -0.031778 -0.031491 -0.042523 3 C -0.042523 0.358593 5.078334 0.324308 -0.043310 0.006088 4 C -0.031492 -0.031778 0.324308 5.119585 0.350660 -0.043308 5 C -0.031779 -0.031491 -0.043310 0.350660 5.119584 0.324308 6 C 0.358591 -0.042523 0.006088 -0.043308 0.324308 5.078316 7 H 0.369103 -0.046764 0.005174 -0.000074 0.003128 -0.044142 8 H -0.046764 0.369103 -0.044142 0.003128 -0.000074 0.005173 9 H 0.005950 -0.036213 0.369024 -0.035484 0.005143 0.000119 10 H 0.000990 0.005333 -0.035462 0.360637 -0.033266 0.001163 11 H 0.005333 0.000990 0.001163 -0.033266 0.360637 -0.035461 12 H -0.036213 0.005950 0.000119 0.005143 -0.035484 0.369026 13 H -0.004830 0.002185 0.001584 -0.031501 0.365779 -0.025619 14 H 0.002185 -0.004830 -0.025619 0.365779 -0.031501 0.001585 15 C -0.027343 -0.026555 0.340597 -0.036217 -0.015259 -0.047079 16 C -0.026554 -0.027343 -0.047081 -0.015260 -0.036218 0.340601 17 C -0.000440 -0.000440 -0.000436 -0.000067 -0.000067 -0.000436 18 H 0.000678 0.005470 -0.057039 0.000327 0.000281 0.002812 19 H 0.005470 0.000678 0.002812 0.000281 0.000326 -0.057035 20 H 0.000435 0.000435 -0.000393 0.000013 0.000013 -0.000393 21 H 0.001989 0.001989 0.002877 -0.000109 -0.000109 0.002877 22 O -0.001081 0.005844 -0.050808 0.002984 0.000216 0.000027 23 O 0.005844 -0.001081 0.000026 0.000216 0.002984 -0.050807 7 8 9 10 11 12 1 C 0.369103 -0.046764 0.005950 0.000990 0.005333 -0.036213 2 C -0.046764 0.369103 -0.036213 0.005333 0.000990 0.005950 3 C 0.005174 -0.044142 0.369024 -0.035462 0.001163 0.000119 4 C -0.000074 0.003128 -0.035484 0.360637 -0.033266 0.005143 5 C 0.003128 -0.000074 0.005143 -0.033266 0.360637 -0.035484 6 C -0.044142 0.005173 0.000119 0.001163 -0.035461 0.369026 7 H 0.589125 -0.006059 -0.000128 0.000019 -0.000189 -0.005897 8 H -0.006059 0.589126 -0.005897 -0.000189 0.000019 -0.000128 9 H -0.000128 -0.005897 0.605014 -0.001911 -0.000145 0.000002 10 H 0.000019 -0.000189 -0.001911 0.608071 -0.008948 -0.000145 11 H -0.000189 0.000019 -0.000145 -0.008948 0.608069 -0.001911 12 H -0.005897 -0.000128 0.000002 -0.000145 -0.001911 0.605010 13 H 0.000596 -0.000019 -0.000131 0.004491 -0.037338 -0.002447 14 H -0.000019 0.000596 -0.002447 -0.037338 0.004490 -0.000131 15 C 0.000099 0.002318 -0.035644 -0.004649 0.001407 0.005010 16 C 0.002318 0.000099 0.005010 0.001407 -0.004649 -0.035645 17 C -0.000156 -0.000156 -0.000357 -0.000004 -0.000004 -0.000357 18 H 0.000017 -0.000168 -0.003873 0.005102 -0.000351 -0.000145 19 H -0.000168 0.000017 -0.000145 -0.000351 0.005102 -0.003873 20 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 21 H 0.000417 0.000417 0.000105 -0.000003 -0.000003 0.000105 22 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 23 O 0.000197 -0.000030 -0.000059 0.000001 0.000057 0.000563 13 14 15 16 17 18 1 C -0.004830 0.002185 -0.027343 -0.026554 -0.000440 0.000678 2 C 0.002185 -0.004830 -0.026555 -0.027343 -0.000440 0.005470 3 C 0.001584 -0.025619 0.340597 -0.047081 -0.000436 -0.057039 4 C -0.031501 0.365779 -0.036217 -0.015260 -0.000067 0.000327 5 C 0.365779 -0.031501 -0.015259 -0.036218 -0.000067 0.000281 6 C -0.025619 0.001585 -0.047079 0.340601 -0.000436 0.002812 7 H 0.000596 -0.000019 0.000099 0.002318 -0.000156 0.000017 8 H -0.000019 0.000596 0.002318 0.000099 -0.000156 -0.000168 9 H -0.000131 -0.002447 -0.035644 0.005010 -0.000357 -0.003873 10 H 0.004491 -0.037338 -0.004649 0.001407 -0.000004 0.005102 11 H -0.037338 0.004490 0.001407 -0.004649 -0.000004 -0.000351 12 H -0.002447 -0.000131 0.005010 -0.035645 -0.000357 -0.000145 13 H 0.590328 -0.010913 0.000212 0.003856 0.000002 0.000020 14 H -0.010913 0.590328 0.003855 0.000212 0.000002 -0.000217 15 C 0.000212 0.003855 4.900666 0.324442 -0.054745 0.365952 16 C 0.003856 0.000212 0.324442 4.900665 -0.054746 -0.032254 17 C 0.000002 0.000002 -0.054745 -0.054746 4.664942 0.006335 18 H 0.000020 -0.000217 0.365952 -0.032254 0.006335 0.615769 19 H -0.000217 0.000020 -0.032258 0.365951 0.006335 -0.004909 20 H 0.000000 0.000000 0.003500 0.003500 0.363689 0.000139 21 H 0.000002 0.000002 0.000775 0.000775 0.353332 -0.000474 22 O 0.000001 -0.000063 0.239145 -0.036111 0.254599 -0.042976 23 O -0.000063 0.000001 -0.036110 0.239143 0.254601 0.002222 19 20 21 22 23 1 C 0.005470 0.000435 0.001989 -0.001081 0.005844 2 C 0.000678 0.000435 0.001989 0.005844 -0.001081 3 C 0.002812 -0.000393 0.002877 -0.050808 0.000026 4 C 0.000281 0.000013 -0.000109 0.002984 0.000216 5 C 0.000326 0.000013 -0.000109 0.000216 0.002984 6 C -0.057035 -0.000393 0.002877 0.000027 -0.050807 7 H -0.000168 -0.000003 0.000417 -0.000030 0.000197 8 H 0.000017 -0.000003 0.000417 0.000197 -0.000030 9 H -0.000145 -0.000002 0.000105 0.000563 -0.000059 10 H -0.000351 0.000000 -0.000003 0.000057 0.000001 11 H 0.005102 0.000000 -0.000003 0.000001 0.000057 12 H -0.003873 -0.000002 0.000105 -0.000059 0.000563 13 H -0.000217 0.000000 0.000002 0.000001 -0.000063 14 H 0.000020 0.000000 0.000002 -0.000063 0.000001 15 C -0.032258 0.003500 0.000775 0.239145 -0.036110 16 C 0.365951 0.003500 0.000775 -0.036111 0.239143 17 C 0.006335 0.363689 0.353332 0.254599 0.254601 18 H -0.004909 0.000139 -0.000474 -0.042976 0.002222 19 H 0.615773 0.000139 -0.000474 0.002222 -0.042978 20 H 0.000139 0.608224 -0.058042 -0.033382 -0.033382 21 H -0.000474 -0.058042 0.656784 -0.049099 -0.049098 22 O 0.002222 -0.033382 -0.049099 8.276352 -0.048552 23 O -0.042978 -0.033382 -0.049098 -0.048552 8.276357 Mulliken charges: 1 1 C -0.115228 2 C -0.115223 3 C -0.143887 4 C -0.274503 5 C -0.274503 6 C -0.143880 7 H 0.133436 8 H 0.133436 9 H 0.131508 10 H 0.134996 11 H 0.134998 12 H 0.131511 13 H 0.144024 14 H 0.144024 15 C 0.127882 16 C 0.127882 17 C 0.208577 18 H 0.137283 19 H 0.137282 20 H 0.145516 21 H 0.134964 22 O -0.520045 23 O -0.520048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018208 2 C 0.018213 3 C -0.012379 4 C 0.004517 5 C 0.004518 6 C -0.012369 15 C 0.265165 16 C 0.265164 17 C 0.489057 22 O -0.520045 23 O -0.520048 APT charges: 1 1 C -0.508155 2 C -0.508154 3 C -0.518932 4 C -0.980926 5 C -0.980924 6 C -0.518937 7 H 0.548946 8 H 0.548945 9 H 0.501483 10 H 0.449657 11 H 0.449662 12 H 0.501489 13 H 0.535984 14 H 0.535985 15 C -0.313554 16 C -0.313571 17 C -0.527391 18 H 0.479062 19 H 0.479055 20 H 0.641624 21 H 0.281417 22 O -0.391380 23 O -0.391384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C 0.040790 3 C -0.017450 4 C 0.004716 5 C 0.004722 6 C -0.017448 15 C 0.165508 16 C 0.165484 17 C 0.395650 22 O -0.391380 23 O -0.391384 Electronic spatial extent (au): = 1341.6143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7068 Y= 0.0000 Z= 0.1972 Tot= 1.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1516 YY= -66.7139 ZZ= -61.9963 XY= 0.0000 XZ= -2.0715 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1977 YY= -1.7599 ZZ= 2.9576 XY= 0.0000 XZ= -2.0715 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7948 YYY= 0.0000 ZZZ= -1.9826 XYY= 6.9870 XXY= -0.0004 XXZ= 3.6037 XZZ= -5.4072 YZZ= 0.0002 YYZ= 1.8668 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8630 YYYY= -449.8699 ZZZZ= -349.8777 XXXY= 0.0008 XXXZ= -5.3553 YYYX= -0.0007 YYYZ= -0.0007 ZZZX= 2.1484 ZZZY= -0.0001 XXYY= -251.4313 XXZZ= -221.3404 YYZZ= -127.8359 XXYZ= 0.0000 YYXZ= 1.2582 ZZXY= -0.0001 N-N= 6.733905704728D+02 E-N=-2.511999649111D+03 KE= 4.958019151402D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143380 29.026993 2 O -19.143376 29.026834 3 O -10.270607 15.889597 4 O -10.239835 15.887617 5 O -10.239656 15.895893 6 O -10.194631 15.894942 7 O -10.194603 15.886122 8 O -10.189198 15.882903 9 O -10.189007 15.889559 10 O -10.184181 15.875338 11 O -10.183346 15.888556 12 O -1.062228 2.255750 13 O -0.974986 2.721650 14 O -0.862051 1.367237 15 O -0.749314 1.502964 16 O -0.749012 1.588104 17 O -0.740845 1.500431 18 O -0.635669 1.702850 19 O -0.608700 1.633300 20 O -0.593032 1.371576 21 O -0.591982 1.504996 22 O -0.525707 0.966550 23 O -0.496536 1.162445 24 O -0.496076 1.535552 25 O -0.476895 1.404521 26 O -0.461101 1.153826 27 O -0.430336 1.516213 28 O -0.424523 1.176338 29 O -0.412458 1.269288 30 O -0.399799 1.305254 31 O -0.388181 1.491437 32 O -0.380015 1.268791 33 O -0.375235 1.496166 34 O -0.349133 1.575727 35 O -0.341699 1.545772 36 O -0.317016 2.237414 37 O -0.306489 1.454205 38 O -0.304415 1.567260 39 O -0.263325 1.625707 40 O -0.254037 2.189701 41 O -0.232310 1.765580 42 V 0.014652 1.386274 43 V 0.076413 0.914670 44 V 0.090359 1.350516 45 V 0.118448 0.915335 46 V 0.120888 1.818601 47 V 0.138043 1.109545 48 V 0.138632 1.075573 49 V 0.140882 1.173964 50 V 0.159242 1.440214 51 V 0.160337 1.268243 52 V 0.164332 1.639989 53 V 0.181103 1.309758 54 V 0.183474 1.195678 55 V 0.193297 1.293679 56 V 0.202992 1.864538 57 V 0.209749 1.606126 58 V 0.220297 1.615810 59 V 0.225126 1.275534 60 V 0.232667 2.130566 61 V 0.239146 1.404512 62 V 0.253635 1.723314 63 V 0.287054 2.018785 64 V 0.305805 2.089851 65 V 0.343193 1.933214 66 V 0.407990 2.414117 67 V 0.412379 1.914518 68 V 0.482749 1.607567 69 V 0.506915 2.122296 70 V 0.526601 1.947239 71 V 0.533431 1.863245 72 V 0.535169 2.535595 73 V 0.560506 2.155924 74 V 0.565121 2.152451 75 V 0.580662 1.930480 76 V 0.598612 2.466406 77 V 0.604597 2.212103 78 V 0.615485 2.524720 79 V 0.636334 2.137536 80 V 0.642298 2.751918 81 V 0.655601 2.567010 82 V 0.685603 2.595706 83 V 0.686631 2.198489 84 V 0.706739 2.310158 85 V 0.731010 2.093303 86 V 0.748729 2.239111 87 V 0.792500 2.422616 88 V 0.804160 2.458901 89 V 0.819118 2.390428 90 V 0.821407 2.793030 91 V 0.840755 2.596933 92 V 0.842274 2.616828 93 V 0.850300 2.702083 94 V 0.852762 2.619278 95 V 0.859705 2.396028 96 V 0.867698 2.727358 97 V 0.885383 2.435815 98 V 0.891037 2.855385 99 V 0.900761 2.620565 100 V 0.915177 2.574203 101 V 0.933402 2.637165 102 V 0.947339 2.710600 103 V 0.952837 2.742710 104 V 0.972236 2.645994 105 V 0.983305 2.472570 106 V 1.016646 2.588784 107 V 1.062660 2.431624 108 V 1.108849 2.953379 109 V 1.115747 2.581886 110 V 1.144348 2.618273 111 V 1.173003 2.460623 112 V 1.190644 2.700350 113 V 1.213623 2.298665 114 V 1.262699 2.375927 115 V 1.283015 2.652999 116 V 1.303469 2.449056 117 V 1.394166 2.985339 118 V 1.394187 2.856327 119 V 1.478064 2.625327 120 V 1.489937 2.640439 121 V 1.509220 2.693409 122 V 1.585293 2.838596 123 V 1.621975 2.816943 124 V 1.643456 2.805951 125 V 1.684729 2.915549 126 V 1.704458 2.920814 127 V 1.708142 3.023169 128 V 1.710697 3.000965 129 V 1.748961 3.081529 130 V 1.752901 3.012593 131 V 1.760272 3.012030 132 V 1.804186 3.119944 133 V 1.827162 3.128737 134 V 1.830301 3.007237 135 V 1.863329 3.133779 136 V 1.867469 3.528769 137 V 1.921760 3.403107 138 V 1.954372 3.383408 139 V 1.962458 3.270912 140 V 1.965795 3.689844 141 V 1.984625 3.643831 142 V 2.026422 3.627094 143 V 2.033264 3.577468 144 V 2.059601 3.697344 145 V 2.061133 3.435344 146 V 2.101079 3.471469 147 V 2.103479 3.448344 148 V 2.135271 3.676488 149 V 2.209497 3.850533 150 V 2.219938 3.608408 151 V 2.227448 3.694102 152 V 2.240409 3.929156 153 V 2.270680 3.666020 154 V 2.290080 3.603371 155 V 2.300572 3.685714 156 V 2.360541 3.795252 157 V 2.393706 3.832480 158 V 2.404758 3.767010 159 V 2.435884 3.868894 160 V 2.438799 3.878708 161 V 2.467922 3.905376 162 V 2.477863 3.933235 163 V 2.542225 4.019794 164 V 2.594152 4.087612 165 V 2.614303 4.249913 166 V 2.657442 4.208797 167 V 2.662999 4.129128 168 V 2.693701 4.168745 169 V 2.695773 4.199942 170 V 2.700840 4.188579 171 V 2.748117 4.371872 172 V 2.775810 4.305692 173 V 2.842153 4.448501 174 V 2.868835 4.656363 175 V 2.892084 4.605623 176 V 2.927093 4.640331 177 V 2.974143 4.520209 178 V 3.134791 5.056694 179 V 4.000610 10.711120 180 V 4.173507 10.585937 181 V 4.180461 10.210011 182 V 4.268624 10.215809 183 V 4.300158 10.339477 184 V 4.429507 10.540412 185 V 4.431890 10.746034 186 V 4.564321 10.571590 187 V 4.566292 10.657447 188 V 4.718997 11.136193 189 V 4.982364 11.915097 Total kinetic energy from orbitals= 4.958019151402D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.711 0.000 144.739 -5.641 0.000 126.454 Calling FoFJK, ICntrl= 100147 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 -0.000482197 0.003029089 -0.006796534 2 6 -0.000481717 -0.003028344 -0.006796252 3 6 0.001121022 0.001560325 -0.004328752 4 6 0.008719522 0.008348614 -0.000706067 5 6 0.008720542 -0.008347769 -0.000705997 6 6 0.001127770 -0.001562082 -0.004323621 7 1 -0.000518732 0.000146191 0.007334603 8 1 -0.000518793 -0.000147007 0.007334601 9 1 -0.000217630 -0.008751762 -0.001310276 10 1 -0.001658762 -0.000833541 0.002904141 11 1 -0.001658926 0.000833899 0.002904128 12 1 -0.000218655 0.008752455 -0.001310842 13 1 -0.005079643 0.001274469 -0.003089850 14 1 -0.005079208 -0.001274246 -0.003089740 15 6 -0.013434358 0.006315503 0.003736617 16 6 -0.013454989 -0.006306739 0.003713006 17 6 0.020160980 0.000000351 -0.023206782 18 1 0.006642673 -0.005525465 0.005090474 19 1 0.006649025 0.005517968 0.005094701 20 1 0.001507423 -0.000000224 0.008222448 21 1 -0.007710673 0.000000014 -0.001490728 22 8 -0.002066393 -0.012033642 0.005408428 23 8 -0.002068281 0.012031942 0.005412294 ------------------------------------------------------------------- Cartesian Forces: Max 0.023206782 RMS 0.006499109 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014008957 RMS 0.002961563 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00300 0.00656 0.01075 0.01355 Eigenvalues --- 0.01934 0.02161 0.02586 0.02588 0.03348 Eigenvalues --- 0.03463 0.04000 0.04057 0.04093 0.04365 Eigenvalues --- 0.04525 0.04828 0.05571 0.06115 0.06522 Eigenvalues --- 0.06963 0.07023 0.07849 0.07893 0.08050 Eigenvalues --- 0.08632 0.08912 0.09701 0.10033 0.10050 Eigenvalues --- 0.10590 0.10696 0.10999 0.11421 0.12103 Eigenvalues --- 0.16661 0.16858 0.19303 0.19980 0.21988 Eigenvalues --- 0.22289 0.23707 0.24255 0.25186 0.25364 Eigenvalues --- 0.26715 0.27642 0.28234 0.29805 0.31394 Eigenvalues --- 0.31428 0.31473 0.31642 0.31721 0.31790 Eigenvalues --- 0.32387 0.32665 0.32738 0.34155 0.37664 Eigenvalues --- 0.37816 0.37891 0.52227 RFO step: Lambda=-8.75976794D-03 EMin= 1.46479289D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03105457 RMS(Int)= 0.00090470 Iteration 2 RMS(Cart)= 0.00081392 RMS(Int)= 0.00032959 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 -0.00475 0.00000 -0.00504 -0.00537 2.52947 R2 2.86178 -0.00009 0.00000 -0.00536 -0.00550 2.85628 R3 2.03747 0.00584 0.00000 0.01528 0.01528 2.05275 R4 2.86178 -0.00009 0.00000 -0.00536 -0.00550 2.85628 R5 2.03747 0.00583 0.00000 0.01527 0.01527 2.05275 R6 2.93750 0.00091 0.00000 0.00493 0.00494 2.94244 R7 2.09218 -0.00879 0.00000 -0.02548 -0.02548 2.06670 R8 2.93531 -0.00285 0.00000 -0.00823 -0.00813 2.92718 R9 2.92255 0.00291 0.00000 0.01540 0.01543 2.93797 R10 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R11 2.08711 -0.00601 0.00000 -0.01941 -0.01941 2.06769 R12 2.93750 0.00091 0.00000 0.00493 0.00494 2.94244 R13 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R14 2.08711 -0.00601 0.00000 -0.01942 -0.01942 2.06769 R15 2.09219 -0.00879 0.00000 -0.02548 -0.02548 2.06670 R16 2.93526 -0.00285 0.00000 -0.00818 -0.00808 2.92717 R17 2.94555 -0.00410 0.00000 -0.00938 -0.00942 2.93613 R18 2.09015 -0.00677 0.00000 -0.01779 -0.01779 2.07236 R19 2.72890 -0.00609 0.00000 -0.03332 -0.03340 2.69550 R20 2.09015 -0.00677 0.00000 -0.01780 -0.01780 2.07236 R21 2.72890 -0.00609 0.00000 -0.03332 -0.03341 2.69550 R22 2.07527 -0.00353 0.00000 -0.00360 -0.00360 2.07166 R23 2.07685 -0.00299 0.00000 0.00008 0.00008 2.07694 R24 2.72111 -0.01401 0.00000 -0.05286 -0.05258 2.66853 R25 2.72111 -0.01401 0.00000 -0.05286 -0.05258 2.66853 A1 2.00105 -0.00009 0.00000 -0.00348 -0.00346 1.99759 A2 2.20503 -0.00451 0.00000 -0.03693 -0.03693 2.16809 A3 2.07711 0.00460 0.00000 0.04040 0.04040 2.11750 A4 2.00105 -0.00009 0.00000 -0.00348 -0.00346 1.99759 A5 2.20503 -0.00451 0.00000 -0.03693 -0.03694 2.16809 A6 2.07710 0.00460 0.00000 0.04041 0.04040 2.11750 A7 1.87225 0.00146 0.00000 0.01454 0.01459 1.88684 A8 1.95858 0.00058 0.00000 0.00712 0.00702 1.96560 A9 1.90143 -0.00121 0.00000 -0.00164 -0.00151 1.89992 A10 1.94961 -0.00169 0.00000 -0.01183 -0.01184 1.93777 A11 1.85047 0.00146 0.00000 0.00199 0.00186 1.85233 A12 1.92727 -0.00051 0.00000 -0.00974 -0.00981 1.91746 A13 1.91810 -0.00160 0.00000 -0.00839 -0.00844 1.90966 A14 1.92604 -0.00037 0.00000 -0.01184 -0.01187 1.91418 A15 1.90653 0.00021 0.00000 -0.00057 -0.00052 1.90601 A16 1.93433 0.00068 0.00000 0.00181 0.00171 1.93604 A17 1.92455 0.00121 0.00000 0.01044 0.01039 1.93495 A18 1.85325 -0.00006 0.00000 0.00915 0.00911 1.86235 A19 1.91809 -0.00160 0.00000 -0.00839 -0.00843 1.90966 A20 1.93433 0.00068 0.00000 0.00181 0.00171 1.93604 A21 1.92455 0.00121 0.00000 0.01044 0.01039 1.93495 A22 1.92604 -0.00037 0.00000 -0.01184 -0.01186 1.91418 A23 1.90653 0.00021 0.00000 -0.00057 -0.00053 1.90601 A24 1.85325 -0.00006 0.00000 0.00916 0.00911 1.86235 A25 1.87225 0.00146 0.00000 0.01454 0.01459 1.88683 A26 1.95858 0.00058 0.00000 0.00712 0.00702 1.96560 A27 1.90143 -0.00120 0.00000 -0.00163 -0.00151 1.89991 A28 1.94961 -0.00169 0.00000 -0.01183 -0.01184 1.93777 A29 1.85048 0.00146 0.00000 0.00199 0.00186 1.85233 A30 1.92728 -0.00051 0.00000 -0.00975 -0.00982 1.91746 A31 1.91418 0.00013 0.00000 -0.00228 -0.00235 1.91183 A32 1.95544 -0.00291 0.00000 -0.04124 -0.04265 1.91279 A33 1.94916 0.00290 0.00000 0.03368 0.03372 1.98288 A34 1.99424 -0.00025 0.00000 -0.02808 -0.02933 1.96491 A35 1.83185 -0.00145 0.00000 -0.00289 -0.00317 1.82868 A36 1.81339 0.00195 0.00000 0.04823 0.04897 1.86237 A37 1.91423 0.00013 0.00000 -0.00232 -0.00239 1.91184 A38 1.95552 -0.00291 0.00000 -0.04130 -0.04271 1.91281 A39 1.94916 0.00290 0.00000 0.03368 0.03372 1.98288 A40 1.99415 -0.00024 0.00000 -0.02800 -0.02925 1.96490 A41 1.83184 -0.00145 0.00000 -0.00288 -0.00315 1.82868 A42 1.81337 0.00195 0.00000 0.04825 0.04900 1.86236 A43 2.02504 -0.00735 0.00000 -0.09767 -0.09757 1.92747 A44 1.87265 0.00102 0.00000 0.02541 0.02443 1.89709 A45 1.87265 0.00102 0.00000 0.02540 0.02443 1.89709 A46 1.91535 0.00086 0.00000 0.01540 0.01485 1.93020 A47 1.91535 0.00086 0.00000 0.01540 0.01485 1.93020 A48 1.85483 0.00460 0.00000 0.02621 0.02584 1.88066 A49 1.90018 -0.00075 0.00000 -0.00483 -0.00455 1.89564 A50 1.90019 -0.00075 0.00000 -0.00483 -0.00455 1.89563 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14138 -0.00006 0.00000 0.00005 0.00000 3.14138 D3 -3.14138 0.00006 0.00000 -0.00005 0.00000 -3.14138 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00645 0.00103 0.00000 0.00228 0.00232 1.00877 D6 -3.12914 0.00029 0.00000 0.00202 0.00215 -3.12699 D7 -0.98939 -0.00083 0.00000 -0.00676 -0.00671 -0.99610 D8 -2.13534 0.00097 0.00000 0.00233 0.00231 -2.13303 D9 0.01226 0.00023 0.00000 0.00206 0.00214 0.01439 D10 2.15201 -0.00089 0.00000 -0.00672 -0.00672 2.14528 D11 -1.00644 -0.00103 0.00000 -0.00229 -0.00233 -1.00876 D12 3.12914 -0.00029 0.00000 -0.00202 -0.00215 3.12699 D13 0.98940 0.00083 0.00000 0.00675 0.00670 0.99610 D14 2.13535 -0.00097 0.00000 -0.00233 -0.00231 2.13304 D15 -0.01226 -0.00023 0.00000 -0.00205 -0.00213 -0.01439 D16 -2.15200 0.00089 0.00000 0.00671 0.00672 -2.14528 D17 0.95564 0.00017 0.00000 0.00001 0.00006 0.95569 D18 3.09405 -0.00030 0.00000 -0.01122 -0.01107 3.08298 D19 -1.15794 -0.00046 0.00000 -0.00726 -0.00715 -1.16509 D20 3.10877 0.00081 0.00000 0.01131 0.01118 3.11995 D21 -1.03600 0.00035 0.00000 0.00008 0.00005 -1.03595 D22 0.99520 0.00019 0.00000 0.00404 0.00397 0.99917 D23 -1.07412 0.00015 0.00000 -0.00597 -0.00614 -1.08026 D24 1.06429 -0.00032 0.00000 -0.01720 -0.01726 1.04703 D25 3.09549 -0.00047 0.00000 -0.01324 -0.01334 3.08215 D26 -0.93842 -0.00086 0.00000 -0.00711 -0.00703 -0.94545 D27 3.11092 0.00160 0.00000 0.06366 0.06302 -3.10924 D28 1.08474 -0.00085 0.00000 0.00783 0.00791 1.09265 D29 1.07154 0.00100 0.00000 0.01001 0.01016 1.08170 D30 -1.16231 0.00346 0.00000 0.08077 0.08021 -1.08210 D31 3.09470 0.00101 0.00000 0.02495 0.02510 3.11980 D32 -3.09689 -0.00044 0.00000 -0.00851 -0.00836 -3.10525 D33 0.95245 0.00202 0.00000 0.06226 0.06169 1.01414 D34 -1.07372 -0.00043 0.00000 0.00644 0.00658 -1.06715 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 2.13352 -0.00109 0.00000 -0.01941 -0.01941 2.11411 D37 -2.10270 0.00000 0.00000 -0.00056 -0.00051 -2.10321 D38 -2.13350 0.00109 0.00000 0.01941 0.01941 -2.11409 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.04698 0.00109 0.00000 0.01885 0.01890 2.06588 D41 2.10272 0.00000 0.00000 0.00056 0.00050 2.10323 D42 -2.04695 -0.00109 0.00000 -0.01885 -0.01890 -2.06586 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.95565 -0.00017 0.00000 -0.00001 -0.00005 -0.95570 D45 -3.10877 -0.00081 0.00000 -0.01131 -0.01118 -3.11995 D46 1.07410 -0.00015 0.00000 0.00598 0.00615 1.08025 D47 -3.09407 0.00030 0.00000 0.01122 0.01107 -3.08300 D48 1.03599 -0.00035 0.00000 -0.00008 -0.00005 1.03594 D49 -1.06432 0.00032 0.00000 0.01721 0.01727 -1.04705 D50 1.15792 0.00046 0.00000 0.00726 0.00715 1.16507 D51 -0.99520 -0.00019 0.00000 -0.00404 -0.00397 -0.99918 D52 -3.09551 0.00047 0.00000 0.01325 0.01335 -3.08216 D53 0.93842 0.00086 0.00000 0.00711 0.00703 0.94545 D54 -3.11095 -0.00160 0.00000 -0.06363 -0.06300 3.10924 D55 -1.08476 0.00085 0.00000 -0.00782 -0.00790 -1.09265 D56 -1.07154 -0.00100 0.00000 -0.01000 -0.01016 -1.08169 D57 1.16228 -0.00346 0.00000 -0.08075 -0.08018 1.08210 D58 -3.09471 -0.00101 0.00000 -0.02494 -0.02508 -3.11979 D59 3.09688 0.00044 0.00000 0.00851 0.00836 3.10525 D60 -0.95249 -0.00202 0.00000 -0.06224 -0.06166 -1.01415 D61 1.07371 0.00043 0.00000 -0.00642 -0.00656 1.06714 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21219 0.00401 0.00000 0.07949 0.07923 -2.13296 D64 2.09624 0.00267 0.00000 0.03693 0.03687 2.13310 D65 2.21212 -0.00400 0.00000 -0.07944 -0.07917 2.13295 D66 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D67 -1.97483 -0.00134 0.00000 -0.04251 -0.04230 -2.01713 D68 -2.09622 -0.00267 0.00000 -0.03695 -0.03689 -2.13311 D69 1.97478 0.00134 0.00000 0.04254 0.04234 2.01712 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 -1.81326 -0.00154 0.00000 -0.02866 -0.02853 -1.84179 D72 0.25956 -0.00073 0.00000 -0.01550 -0.01525 0.24431 D73 2.35888 -0.00077 0.00000 -0.02650 -0.02734 2.33155 D74 1.81327 0.00154 0.00000 0.02865 0.02852 1.84179 D75 -0.25960 0.00074 0.00000 0.01554 0.01529 -0.24431 D76 -2.35879 0.00077 0.00000 0.02643 0.02727 -2.33153 D77 -2.42517 -0.00414 0.00000 -0.03509 -0.03571 -2.46088 D78 1.64373 0.00378 0.00000 0.05952 0.05988 1.70361 D79 -0.42614 -0.00031 0.00000 0.01823 0.01817 -0.40797 D80 2.42518 0.00414 0.00000 0.03507 0.03569 2.46088 D81 -1.64371 -0.00378 0.00000 -0.05954 -0.05990 -1.70361 D82 0.42615 0.00031 0.00000 -0.01825 -0.01819 0.40797 Item Value Threshold Converged? Maximum Force 0.014009 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.171884 0.001800 NO RMS Displacement 0.031193 0.001200 NO Predicted change in Energy=-4.863190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202822 0.358899 -0.010883 2 6 0 -3.202828 1.697440 -0.010866 3 6 0 -3.092020 2.323140 -1.382285 4 6 0 -1.782012 1.805553 -2.045955 5 6 0 -1.782004 0.250844 -2.045970 6 6 0 -3.092010 -0.266766 -1.382318 7 1 0 -3.275350 -0.252038 0.884367 8 1 0 -3.275360 2.308355 0.884399 9 1 0 -3.109528 3.416135 -1.348639 10 1 0 -1.705837 2.197581 -3.068269 11 1 0 -1.705815 -0.141166 -3.068289 12 1 0 -3.109514 -1.359762 -1.348697 13 1 0 -0.920920 -0.138853 -1.494708 14 1 0 -0.920927 2.195249 -1.494694 15 6 0 -4.255133 1.805060 -2.264414 16 6 0 -4.255126 0.251329 -2.264431 17 6 0 -6.150101 1.028175 -1.206127 18 1 0 -4.167443 2.226176 -3.273175 19 1 0 -4.167444 -0.169751 -3.273208 20 1 0 -7.215751 1.028173 -1.463442 21 1 0 -6.018809 1.028164 -0.114930 22 8 0 -5.546130 2.168834 -1.779031 23 8 0 -5.546120 -0.112467 -1.779055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338540 0.000000 3 C 2.398179 1.511479 0.000000 4 C 2.872808 2.484349 1.557072 0.000000 5 C 2.484347 2.872808 2.539888 1.554709 0.000000 6 C 1.511480 2.398180 2.589906 2.539885 1.557071 7 H 1.086268 2.146431 3.435530 3.879501 3.327138 8 H 2.146432 1.086268 2.274135 3.327142 3.879501 9 H 3.338410 2.179967 1.093653 2.200573 3.502522 10 H 3.869021 3.440760 2.186277 1.097549 2.200155 11 H 3.440760 3.869025 3.291956 2.200156 1.097549 12 H 2.179966 3.338410 3.683097 3.502520 2.200574 13 H 2.767051 3.283422 3.284467 2.196831 1.094175 14 H 3.283431 2.767061 2.177759 1.094175 2.196832 15 C 2.877001 2.489459 1.548996 2.482750 2.929108 16 C 2.489456 2.876999 2.534442 2.929101 2.482752 17 C 3.250075 3.250074 3.325632 4.515509 4.515512 18 H 3.880691 3.442776 2.177476 2.715377 3.331409 19 H 3.442780 3.880691 3.308569 3.331405 2.715389 20 H 4.319890 4.319890 4.323041 5.519887 5.519890 21 H 2.896294 2.896292 3.442273 4.720555 4.720557 22 O 3.448666 2.973160 2.490758 3.791016 4.233035 23 O 2.973157 3.448663 3.480261 4.233030 3.791017 6 7 8 9 10 6 C 0.000000 7 H 2.274136 0.000000 8 H 3.435531 2.560393 0.000000 9 H 3.683097 4.297593 2.498227 0.000000 10 H 3.291947 4.907885 4.254322 2.532261 0.000000 11 H 2.186278 4.254319 4.907889 4.193089 2.338747 12 H 1.093653 2.498225 4.297593 4.775897 4.193081 13 H 2.177757 3.349052 4.146368 4.177234 2.924229 14 H 3.284471 4.146379 3.349065 2.510352 1.758472 15 C 2.534445 3.886701 3.335908 2.178673 2.701697 16 C 1.548994 3.335906 3.886699 3.488132 3.306498 17 C 3.325632 3.778002 3.778001 3.868817 4.958484 18 H 3.308573 4.921639 4.252998 2.497804 2.470285 19 H 2.177483 4.253003 4.921638 4.204965 3.421370 20 H 4.323041 4.762132 4.762132 4.751485 5.856803 21 H 3.442277 3.188115 3.188112 3.960853 5.356442 22 O 3.480263 4.255673 3.502816 2.770925 4.051026 23 O 2.490755 3.502812 4.255669 4.309672 4.663279 11 12 13 14 15 11 H 0.000000 12 H 2.532261 0.000000 13 H 1.758473 2.510355 0.000000 14 H 2.924224 4.177240 2.334102 0.000000 15 C 3.306514 3.488134 3.935508 3.444074 0.000000 16 C 2.701708 2.178672 3.444074 3.935505 1.553731 17 C 4.958496 3.868816 5.365591 5.365593 2.305303 18 H 3.421388 4.204971 4.392746 3.701866 1.096644 19 H 2.470309 2.497816 3.701883 4.392745 2.219287 20 H 5.856815 4.751482 6.402173 6.402175 3.163917 21 H 5.356452 3.960855 5.408714 5.408718 2.886936 22 O 4.663293 4.309672 5.176758 4.634010 1.426395 23 O 4.051036 2.770921 4.634008 5.176758 2.362018 16 17 18 19 20 16 C 0.000000 17 C 2.305304 0.000000 18 H 2.219296 3.104646 0.000000 19 H 1.096644 3.104638 2.395927 0.000000 20 H 3.163917 1.096276 3.741995 3.741985 0.000000 21 H 2.886937 1.099068 3.851922 3.851918 1.803096 22 O 2.362018 1.412127 2.033847 3.098761 2.046543 23 O 1.426395 1.412127 3.098774 2.033845 2.046543 21 22 23 21 H 0.000000 22 O 2.072145 0.000000 23 O 2.072145 2.281301 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623677 -0.669275 1.478019 2 6 0 0.623675 0.669265 1.478025 3 6 0 0.728175 1.294953 0.106105 4 6 0 2.035114 0.777357 -0.563579 5 6 0 2.035119 -0.777352 -0.563581 6 6 0 0.728178 -1.294953 0.106094 7 1 0 0.555266 -1.280205 2.373599 8 1 0 0.555262 1.280188 2.373609 9 1 0 0.710824 2.387949 0.139822 10 1 0 2.106588 1.169377 -1.586236 11 1 0 2.106604 -1.169370 -1.586237 12 1 0 0.710826 -2.387949 0.139805 13 1 0 2.898728 -1.167046 -0.016282 14 1 0 2.898727 1.167056 -0.016288 15 6 0 -0.438985 0.776869 -0.770660 16 6 0 -0.438982 -0.776862 -0.770664 17 6 0 -2.329067 -0.000003 0.296339 18 1 0 -0.355935 1.197976 -1.779817 19 1 0 -0.355942 -1.197951 -1.779830 20 1 0 -3.395889 -0.000005 0.043928 21 1 0 -2.192757 -0.000005 1.386921 22 8 0 -1.727735 1.140650 -0.279346 23 8 0 -1.727731 -1.140651 -0.279351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413885 1.1655780 1.0625859 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 675.3641551224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000004 -0.002289 0.000002 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585624675 A.U. after 11 cycles NFock= 11 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 0.000097055 -0.000305414 -0.000341780 2 6 0.000097351 0.000305308 -0.000341686 3 6 0.000523420 -0.000575788 -0.000353820 4 6 0.000507022 0.000606037 -0.000183520 5 6 0.000506890 -0.000605790 -0.000183520 6 6 0.000523725 0.000575722 -0.000352939 7 1 -0.000028484 0.000110908 0.000412199 8 1 -0.000028464 -0.000110974 0.000412197 9 1 -0.000184901 0.000101930 0.000070158 10 1 -0.000295342 -0.000088729 -0.000012873 11 1 -0.000295401 0.000088831 -0.000012928 12 1 -0.000184895 -0.000101961 0.000069958 13 1 -0.000054777 -0.000122182 0.000066954 14 1 -0.000054789 0.000122122 0.000067009 15 6 -0.001181351 0.000953059 0.000442629 16 6 -0.001183096 -0.000952171 0.000439771 17 6 -0.000348077 0.000000077 -0.000800364 18 1 0.000960612 -0.000799731 -0.000287459 19 1 0.000961669 0.000798592 -0.000286873 20 1 -0.000245136 0.000000029 0.000475088 21 1 -0.000636087 -0.000000044 0.000268037 22 8 0.000271433 0.001024464 0.000216719 23 8 0.000271622 -0.001024293 0.000217044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183096 RMS 0.000482590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803858 RMS 0.000219362 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= -4.73D-03 DEPred=-4.86D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9663D-01 Trust test= 9.73D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00300 0.00656 0.01075 0.01354 Eigenvalues --- 0.01935 0.02160 0.02588 0.02606 0.03346 Eigenvalues --- 0.03461 0.04016 0.04057 0.04094 0.04364 Eigenvalues --- 0.04525 0.04827 0.05582 0.06111 0.06520 Eigenvalues --- 0.06962 0.07019 0.07848 0.07937 0.08124 Eigenvalues --- 0.08640 0.08910 0.09694 0.10023 0.10046 Eigenvalues --- 0.10552 0.10690 0.10956 0.11420 0.12098 Eigenvalues --- 0.16671 0.16850 0.19300 0.19977 0.21987 Eigenvalues --- 0.22294 0.23705 0.24255 0.25180 0.25361 Eigenvalues --- 0.26703 0.27964 0.28229 0.29769 0.31383 Eigenvalues --- 0.31428 0.31473 0.31680 0.31720 0.31790 Eigenvalues --- 0.32387 0.32666 0.32766 0.34229 0.37724 Eigenvalues --- 0.37891 0.38127 0.52271 RFO step: Lambda=-1.19622351D-04 EMin= 1.46477537D-03 Quartic linear search produced a step of 0.06619. Iteration 1 RMS(Cart)= 0.00990797 RMS(Int)= 0.00008023 Iteration 2 RMS(Cart)= 0.00009162 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52947 0.00025 -0.00036 0.00065 0.00026 2.52974 R2 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R3 2.05275 0.00028 0.00101 -0.00026 0.00075 2.05350 R4 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R5 2.05275 0.00028 0.00101 -0.00026 0.00075 2.05350 R6 2.94244 0.00007 0.00033 -0.00003 0.00030 2.94274 R7 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R8 2.92718 0.00017 -0.00054 0.00100 0.00047 2.92765 R9 2.93797 0.00029 0.00102 0.00132 0.00235 2.94033 R10 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R11 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R12 2.94244 0.00007 0.00033 -0.00003 0.00030 2.94274 R13 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R14 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R15 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R16 2.92717 0.00017 -0.00053 0.00100 0.00047 2.92765 R17 2.93613 0.00032 -0.00062 0.00057 -0.00005 2.93608 R18 2.07236 0.00003 -0.00118 0.00188 0.00070 2.07306 R19 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R20 2.07236 0.00003 -0.00118 0.00188 0.00070 2.07306 R21 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R22 2.07166 0.00013 -0.00024 0.00087 0.00064 2.07230 R23 2.07694 0.00019 0.00001 0.00121 0.00121 2.07815 R24 2.66853 0.00080 -0.00348 0.00669 0.00323 2.67176 R25 2.66853 0.00080 -0.00348 0.00669 0.00323 2.67176 A1 1.99759 -0.00004 -0.00023 -0.00003 -0.00026 1.99733 A2 2.16809 -0.00031 -0.00244 -0.00051 -0.00295 2.16514 A3 2.11750 0.00035 0.00267 0.00054 0.00321 2.12071 A4 1.99759 -0.00004 -0.00023 -0.00003 -0.00026 1.99733 A5 2.16809 -0.00031 -0.00244 -0.00051 -0.00295 2.16514 A6 2.11750 0.00035 0.00267 0.00054 0.00321 2.12071 A7 1.88684 0.00006 0.00097 0.00176 0.00273 1.88956 A8 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A9 1.89992 0.00003 -0.00010 -0.00027 -0.00036 1.89956 A10 1.93777 -0.00010 -0.00078 0.00158 0.00080 1.93857 A11 1.85233 0.00007 0.00012 -0.00113 -0.00103 1.85130 A12 1.91746 -0.00012 -0.00065 -0.00072 -0.00138 1.91608 A13 1.90966 -0.00005 -0.00056 -0.00020 -0.00077 1.90890 A14 1.91418 -0.00011 -0.00079 -0.00163 -0.00242 1.91176 A15 1.90601 -0.00003 -0.00003 0.00043 0.00040 1.90641 A16 1.93604 0.00000 0.00011 -0.00148 -0.00138 1.93466 A17 1.93495 0.00011 0.00069 0.00126 0.00194 1.93689 A18 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A19 1.90966 -0.00005 -0.00056 -0.00020 -0.00076 1.90890 A20 1.93604 0.00000 0.00011 -0.00148 -0.00138 1.93466 A21 1.93495 0.00011 0.00069 0.00126 0.00194 1.93689 A22 1.91418 -0.00011 -0.00079 -0.00163 -0.00242 1.91176 A23 1.90601 -0.00003 -0.00003 0.00044 0.00040 1.90641 A24 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A25 1.88683 0.00006 0.00097 0.00176 0.00273 1.88956 A26 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A27 1.89991 0.00004 -0.00010 -0.00027 -0.00036 1.89956 A28 1.93777 -0.00010 -0.00078 0.00158 0.00080 1.93857 A29 1.85233 0.00007 0.00012 -0.00114 -0.00103 1.85130 A30 1.91746 -0.00012 -0.00065 -0.00072 -0.00138 1.91608 A31 1.91183 -0.00006 -0.00016 -0.00019 -0.00035 1.91148 A32 1.91279 -0.00024 -0.00282 -0.00174 -0.00472 1.90807 A33 1.98288 0.00026 0.00223 0.00054 0.00278 1.98566 A34 1.96491 -0.00027 -0.00194 -0.00828 -0.01033 1.95458 A35 1.82868 0.00010 -0.00021 0.00277 0.00251 1.83120 A36 1.86237 0.00023 0.00324 0.00697 0.01030 1.87266 A37 1.91184 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A38 1.91281 -0.00024 -0.00283 -0.00175 -0.00473 1.90807 A39 1.98288 0.00025 0.00223 0.00054 0.00278 1.98566 A40 1.96490 -0.00027 -0.00194 -0.00828 -0.01032 1.95458 A41 1.82868 0.00010 -0.00021 0.00277 0.00251 1.83120 A42 1.86236 0.00023 0.00324 0.00698 0.01030 1.87266 A43 1.92747 -0.00059 -0.00646 0.00040 -0.00605 1.92142 A44 1.89709 0.00026 0.00162 0.00050 0.00206 1.89915 A45 1.89709 0.00026 0.00162 0.00050 0.00206 1.89915 A46 1.93020 0.00011 0.00098 -0.00190 -0.00094 1.92926 A47 1.93020 0.00011 0.00098 -0.00190 -0.00094 1.92926 A48 1.88066 -0.00013 0.00171 0.00253 0.00412 1.88479 A49 1.89564 0.00002 -0.00030 0.00140 0.00101 1.89665 A50 1.89563 0.00002 -0.00030 0.00140 0.00101 1.89665 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14138 0.00001 0.00000 -0.00049 -0.00049 3.14089 D3 -3.14138 -0.00001 0.00000 0.00049 0.00049 -3.14089 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00877 0.00004 0.00015 -0.00103 -0.00087 1.00790 D6 -3.12699 0.00000 0.00014 0.00143 0.00158 -3.12540 D7 -0.99610 -0.00009 -0.00044 -0.00048 -0.00092 -0.99702 D8 -2.13303 0.00006 0.00015 -0.00150 -0.00135 -2.13438 D9 0.01439 0.00001 0.00014 0.00096 0.00111 0.01550 D10 2.14528 -0.00007 -0.00045 -0.00095 -0.00139 2.14389 D11 -1.00876 -0.00004 -0.00015 0.00103 0.00087 -1.00790 D12 3.12699 0.00000 -0.00014 -0.00143 -0.00159 3.12540 D13 0.99610 0.00009 0.00044 0.00048 0.00092 0.99702 D14 2.13304 -0.00006 -0.00015 0.00150 0.00135 2.13438 D15 -0.01439 -0.00001 -0.00014 -0.00096 -0.00111 -0.01550 D16 -2.14528 0.00007 0.00044 0.00095 0.00139 -2.14389 D17 0.95569 0.00005 0.00000 -0.00099 -0.00099 0.95470 D18 3.08298 -0.00005 -0.00073 -0.00399 -0.00471 3.07827 D19 -1.16509 -0.00004 -0.00047 -0.00269 -0.00315 -1.16824 D20 3.11995 0.00010 0.00074 -0.00027 0.00046 3.12041 D21 -1.03595 0.00000 0.00000 -0.00327 -0.00326 -1.03921 D22 0.99917 0.00001 0.00026 -0.00196 -0.00170 0.99747 D23 -1.08026 -0.00006 -0.00041 -0.00096 -0.00138 -1.08164 D24 1.04703 -0.00016 -0.00114 -0.00396 -0.00510 1.04193 D25 3.08215 -0.00014 -0.00088 -0.00265 -0.00354 3.07861 D26 -0.94545 -0.00008 -0.00047 -0.00036 -0.00081 -0.94626 D27 -3.10924 0.00046 0.00417 0.01132 0.01544 -3.09380 D28 1.09265 0.00017 0.00052 0.00332 0.00383 1.09649 D29 1.08170 0.00005 0.00067 0.00097 0.00166 1.08335 D30 -1.08210 0.00059 0.00531 0.01264 0.01791 -1.06419 D31 3.11980 0.00029 0.00166 0.00464 0.00630 3.12610 D32 -3.10525 -0.00010 -0.00055 0.00180 0.00126 -3.10398 D33 1.01414 0.00044 0.00408 0.01348 0.01751 1.03166 D34 -1.06715 0.00015 0.00044 0.00548 0.00591 -1.06124 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.11411 -0.00016 -0.00128 -0.00313 -0.00441 2.10970 D37 -2.10321 0.00000 -0.00003 -0.00121 -0.00124 -2.10445 D38 -2.11409 0.00016 0.00128 0.00311 0.00440 -2.10970 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.06588 0.00016 0.00125 0.00191 0.00316 2.06904 D41 2.10323 0.00000 0.00003 0.00120 0.00123 2.10446 D42 -2.06586 -0.00016 -0.00125 -0.00192 -0.00318 -2.06903 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -0.95570 -0.00005 0.00000 0.00100 0.00100 -0.95471 D45 -3.11995 -0.00010 -0.00074 0.00027 -0.00046 -3.12041 D46 1.08025 0.00006 0.00041 0.00097 0.00139 1.08164 D47 -3.08300 0.00005 0.00073 0.00401 0.00473 -3.07827 D48 1.03594 0.00000 0.00000 0.00327 0.00327 1.03921 D49 -1.04705 0.00016 0.00114 0.00397 0.00512 -1.04193 D50 1.16507 0.00004 0.00047 0.00270 0.00316 1.16824 D51 -0.99918 -0.00001 -0.00026 0.00197 0.00171 -0.99747 D52 -3.08216 0.00015 0.00088 0.00266 0.00355 -3.07861 D53 0.94545 0.00008 0.00047 0.00035 0.00081 0.94626 D54 3.10924 -0.00046 -0.00417 -0.01133 -0.01544 3.09380 D55 -1.09265 -0.00017 -0.00052 -0.00333 -0.00384 -1.09649 D56 -1.08169 -0.00005 -0.00067 -0.00097 -0.00166 -1.08335 D57 1.08210 -0.00059 -0.00531 -0.01265 -0.01791 1.06419 D58 -3.11979 -0.00029 -0.00166 -0.00465 -0.00631 -3.12610 D59 3.10525 0.00010 0.00055 -0.00180 -0.00126 3.10398 D60 -1.01415 -0.00044 -0.00408 -0.01348 -0.01751 -1.03166 D61 1.06714 -0.00015 -0.00043 -0.00548 -0.00591 1.06124 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.13296 0.00053 0.00524 0.00802 0.01322 -2.11975 D64 2.13310 0.00033 0.00244 0.00216 0.00460 2.13771 D65 2.13295 -0.00053 -0.00524 -0.00800 -0.01320 2.11975 D66 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D67 -2.01713 -0.00020 -0.00280 -0.00584 -0.00860 -2.02573 D68 -2.13311 -0.00033 -0.00244 -0.00215 -0.00459 -2.13770 D69 2.01712 0.00020 0.00280 0.00586 0.00862 2.02574 D70 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D71 -1.84179 -0.00024 -0.00189 -0.01544 -0.01733 -1.85912 D72 0.24431 -0.00011 -0.00101 -0.01357 -0.01457 0.22974 D73 2.33155 -0.00026 -0.00181 -0.01840 -0.02028 2.31126 D74 1.84179 0.00024 0.00189 0.01543 0.01732 1.85911 D75 -0.24431 0.00011 0.00101 0.01356 0.01457 -0.22974 D76 -2.33153 0.00026 0.00180 0.01838 0.02026 -2.31127 D77 -2.46088 -0.00012 -0.00236 0.02085 0.01845 -2.44242 D78 1.70361 0.00037 0.00396 0.02122 0.02519 1.72880 D79 -0.40797 0.00025 0.00120 0.02309 0.02430 -0.38367 D80 2.46088 0.00012 0.00236 -0.02084 -0.01845 2.44243 D81 -1.70361 -0.00037 -0.00396 -0.02121 -0.02519 -1.72880 D82 0.40797 -0.00025 -0.00120 -0.02309 -0.02430 0.38367 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.071134 0.001800 NO RMS Displacement 0.009909 0.001200 NO Predicted change in Energy=-8.341872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194857 0.358832 -0.006611 2 6 0 -3.194861 1.697511 -0.006595 3 6 0 -3.088395 2.322691 -1.378154 4 6 0 -1.781872 1.806176 -2.049848 5 6 0 -1.781868 0.250222 -2.049865 6 6 0 -3.088387 -0.266316 -1.378184 7 1 0 -3.265168 -0.249675 0.890953 8 1 0 -3.265175 2.305997 0.890983 9 1 0 -3.107445 3.415956 -1.344037 10 1 0 -1.716247 2.196758 -3.073334 11 1 0 -1.716240 -0.140337 -3.073360 12 1 0 -3.107432 -1.359581 -1.344092 13 1 0 -0.917524 -0.141446 -1.505232 14 1 0 -0.917530 2.197836 -1.505206 15 6 0 -4.255428 1.805048 -2.255783 16 6 0 -4.255423 0.251341 -2.255803 17 6 0 -6.161170 1.028173 -1.214612 18 1 0 -4.158095 2.215818 -3.268324 19 1 0 -4.158083 -0.159403 -3.268354 20 1 0 -7.222251 1.028174 -1.491496 21 1 0 -6.056451 1.028157 -0.119899 22 8 0 -5.544553 2.171929 -1.771866 23 8 0 -5.544547 -0.115562 -1.771901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338680 0.000000 3 C 2.397750 1.511078 0.000000 4 C 2.875091 2.486609 1.557229 0.000000 5 C 2.486609 2.875091 2.540342 1.555954 0.000000 6 C 1.511078 2.397750 2.589006 2.540342 1.557229 7 H 1.086667 2.145244 3.434700 3.882654 3.331440 8 H 2.145244 1.086667 2.276074 3.331440 3.882654 9 H 3.338017 2.179321 1.093963 2.201523 3.503887 10 H 3.868985 3.440992 2.184555 1.097444 2.200181 11 H 3.440992 3.868986 3.289838 2.200181 1.097444 12 H 2.179321 3.338017 3.682479 3.503886 2.201523 13 H 2.771713 3.288455 3.286457 2.199303 1.094129 14 H 3.288456 2.771713 2.178161 1.094129 2.199303 15 C 2.876652 2.489019 1.549244 2.482114 2.928889 16 C 2.489019 2.876653 2.534307 2.928888 2.482114 17 C 3.272047 3.272049 3.338333 4.525611 4.525610 18 H 3.874920 3.440253 2.174494 2.701653 3.315821 19 H 3.440253 3.874919 3.298163 3.315816 2.701649 20 H 4.344284 4.344285 4.333288 5.524017 5.524016 21 H 2.941012 2.941016 3.473958 4.754161 4.754158 22 O 3.453189 2.976963 2.492078 3.790622 4.234152 23 O 2.976968 3.453196 3.483216 4.234153 3.790622 6 7 8 9 10 6 C 0.000000 7 H 2.276074 0.000000 8 H 3.434700 2.555672 0.000000 9 H 3.682479 4.296150 2.500440 0.000000 10 H 3.289838 4.909151 4.257571 2.532260 0.000000 11 H 2.184555 4.257571 4.909151 4.192043 2.337095 12 H 1.093963 2.500440 4.296150 4.775537 4.192042 13 H 2.178161 3.356315 4.152504 4.180532 2.926448 14 H 3.286457 4.152505 3.356316 2.511079 1.759822 15 C 2.534307 3.886445 3.336718 2.178112 2.696158 16 C 1.549243 3.336719 3.886446 3.487686 3.301578 17 C 3.338330 3.801727 3.801730 3.878593 4.957597 18 H 3.298166 4.916866 4.255029 2.499415 2.449695 19 H 2.174494 4.255031 4.916866 4.194046 3.398836 20 H 4.333286 4.792439 4.792441 4.759713 5.846697 21 H 3.473952 3.232018 3.232025 3.987070 5.378269 22 O 3.483213 4.260325 3.507749 2.769501 4.043558 23 O 2.492079 3.507755 4.260333 4.312093 4.657942 11 12 13 14 15 11 H 0.000000 12 H 2.532260 0.000000 13 H 1.759822 2.511079 0.000000 14 H 2.926448 4.180532 2.339282 0.000000 15 C 3.301580 3.487686 3.936213 3.443721 0.000000 16 C 2.696157 2.178112 3.443720 3.936212 1.553707 17 C 4.957596 3.878589 5.380362 5.380364 2.306387 18 H 3.398843 4.194049 4.377955 3.689197 1.097017 19 H 2.449690 2.499416 3.689193 4.377950 2.212203 20 H 5.846697 4.759710 6.412315 6.412316 3.160649 21 H 5.378266 3.987061 5.449376 5.449379 2.899870 22 O 4.657944 4.312089 5.179980 4.634773 1.424998 23 O 4.043556 2.769501 4.634774 5.179983 2.363199 16 17 18 19 20 16 C 0.000000 17 C 2.306386 0.000000 18 H 2.212204 3.104923 0.000000 19 H 1.097017 3.104924 2.375222 0.000000 20 H 3.160649 1.096612 3.735862 3.735865 0.000000 21 H 2.899867 1.099710 3.863532 3.863531 1.800102 22 O 2.363199 1.413834 2.040485 3.097884 2.049744 23 O 1.424998 1.413833 3.097881 2.040484 2.049744 21 22 23 21 H 0.000000 22 O 2.073463 0.000000 23 O 2.073463 2.287490 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630660 -0.669334 1.479957 2 6 0 0.630662 0.669345 1.479952 3 6 0 0.730822 1.294504 0.107909 4 6 0 2.034239 0.777973 -0.569779 5 6 0 2.034238 -0.777981 -0.569773 6 6 0 0.730819 -1.294503 0.107918 7 1 0 0.564476 -1.277828 2.377844 8 1 0 0.564479 1.277845 2.377835 9 1 0 0.711932 2.387769 0.142097 10 1 0 2.095158 1.168540 -1.593561 11 1 0 2.095156 -1.168555 -1.593553 12 1 0 0.711927 -2.387768 0.142114 13 1 0 2.901076 -1.169643 -0.029115 14 1 0 2.901079 1.169638 -0.029124 15 6 0 -0.440238 0.776852 -0.764336 16 6 0 -0.440238 -0.776855 -0.764332 17 6 0 -2.341174 0.000001 0.285601 18 1 0 -0.347561 1.187607 -1.777320 19 1 0 -0.347558 -1.187615 -1.777314 20 1 0 -3.403517 0.000002 0.013599 21 1 0 -2.231422 0.000001 1.379820 22 8 0 -1.727122 1.143745 -0.274501 23 8 0 -1.727125 -1.143745 -0.274501 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402307 1.1629079 1.0599322 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9756544958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000469 0.000001 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585707268 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000068567 -0.000043674 0.000018015 2 6 0.000068590 0.000043659 0.000018019 3 6 -0.000000931 0.000048158 0.000001503 4 6 0.000029007 0.000034423 0.000015947 5 6 0.000029028 -0.000034392 0.000016003 6 6 -0.000000907 -0.000048274 0.000001596 7 1 -0.000003259 -0.000000685 0.000003117 8 1 -0.000003256 0.000000680 0.000003120 9 1 -0.000001016 -0.000027258 -0.000000565 10 1 0.000001357 -0.000001452 0.000002799 11 1 0.000001378 0.000001473 0.000002797 12 1 -0.000001018 0.000027262 -0.000000561 13 1 -0.000008191 -0.000006535 -0.000000408 14 1 -0.000008183 0.000006522 -0.000000404 15 6 0.000145098 0.000026974 -0.000044383 16 6 0.000145260 -0.000026824 -0.000044732 17 6 0.000015928 0.000000048 -0.000149634 18 1 -0.000094053 0.000020091 -0.000003312 19 1 -0.000094108 -0.000020160 -0.000003254 20 1 -0.000015022 -0.000000005 -0.000046894 21 1 -0.000048081 0.000000007 -0.000047345 22 8 -0.000113099 -0.000198902 0.000129243 23 8 -0.000113086 0.000198864 0.000129333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198902 RMS 0.000061232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160189 RMS 0.000041447 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= -8.26D-05 DEPred=-8.34D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 8.4853D-01 2.7497D-01 Trust test= 9.90D-01 RLast= 9.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00603 0.01072 0.01354 Eigenvalues --- 0.01944 0.02160 0.02587 0.02746 0.03346 Eigenvalues --- 0.03460 0.04057 0.04069 0.04131 0.04363 Eigenvalues --- 0.04525 0.04827 0.05607 0.06110 0.06538 Eigenvalues --- 0.06962 0.07011 0.07848 0.07894 0.08186 Eigenvalues --- 0.08661 0.08909 0.09704 0.10017 0.10045 Eigenvalues --- 0.10504 0.10687 0.10958 0.11420 0.12097 Eigenvalues --- 0.16722 0.16847 0.19298 0.19975 0.21987 Eigenvalues --- 0.22300 0.23703 0.24260 0.25182 0.25359 Eigenvalues --- 0.26678 0.28185 0.28225 0.29744 0.31382 Eigenvalues --- 0.31428 0.31473 0.31673 0.31720 0.31790 Eigenvalues --- 0.32387 0.32684 0.32762 0.34285 0.37710 Eigenvalues --- 0.37891 0.37929 0.52260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.52233134D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03461 -0.03461 Iteration 1 RMS(Cart)= 0.00212483 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52974 0.00004 0.00001 0.00009 0.00010 2.52983 R2 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R3 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R4 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R5 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R6 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R7 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R8 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R9 2.94033 0.00005 0.00008 0.00016 0.00024 2.94057 R10 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R11 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R12 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R13 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R14 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R15 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R16 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R17 2.93608 0.00002 0.00000 -0.00019 -0.00019 2.93589 R18 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R19 2.69286 0.00011 -0.00009 0.00035 0.00026 2.69312 R20 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R21 2.69286 0.00011 -0.00009 0.00036 0.00026 2.69312 R22 2.07230 0.00003 0.00002 0.00024 0.00026 2.07256 R23 2.07815 -0.00005 0.00004 0.00008 0.00013 2.07828 R24 2.67176 -0.00016 0.00011 -0.00087 -0.00075 2.67100 R25 2.67176 -0.00016 0.00011 -0.00086 -0.00075 2.67100 A1 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A2 2.16514 0.00000 -0.00010 0.00001 -0.00009 2.16505 A3 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A4 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A5 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16505 A6 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A7 1.88956 -0.00004 0.00009 -0.00016 -0.00007 1.88950 A8 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A9 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A10 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A11 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A12 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A13 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A14 1.91176 0.00000 -0.00008 0.00009 0.00000 1.91176 A15 1.90641 -0.00001 0.00001 -0.00009 -0.00007 1.90634 A16 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A17 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A18 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A19 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A20 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A21 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A22 1.91176 0.00000 -0.00008 0.00009 0.00000 1.91176 A23 1.90641 -0.00001 0.00001 -0.00009 -0.00007 1.90634 A24 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A25 1.88956 -0.00004 0.00009 -0.00016 -0.00007 1.88950 A26 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A27 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A28 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A29 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A30 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A31 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A32 1.90807 -0.00001 -0.00016 0.00070 0.00054 1.90861 A33 1.98566 0.00012 0.00010 -0.00038 -0.00028 1.98538 A34 1.95458 0.00003 -0.00036 0.00037 0.00001 1.95459 A35 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A36 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A37 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A38 1.90807 -0.00001 -0.00016 0.00070 0.00054 1.90861 A39 1.98566 0.00012 0.00010 -0.00038 -0.00028 1.98538 A40 1.95458 0.00003 -0.00036 0.00037 0.00001 1.95459 A41 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A42 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A43 1.92142 0.00000 -0.00021 -0.00046 -0.00067 1.92075 A44 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A45 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A46 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A47 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A48 1.88479 -0.00005 0.00014 0.00065 0.00078 1.88557 A49 1.89665 0.00012 0.00004 0.00118 0.00120 1.89785 A50 1.89665 0.00012 0.00004 0.00118 0.00120 1.89785 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14089 -0.00002 -0.00002 -0.00014 -0.00016 3.14073 D3 -3.14089 0.00002 0.00002 0.00014 0.00016 -3.14073 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00790 0.00003 -0.00003 0.00011 0.00008 1.00797 D6 -3.12540 0.00001 0.00005 0.00003 0.00008 -3.12532 D7 -0.99702 0.00003 -0.00003 0.00001 -0.00002 -0.99704 D8 -2.13438 0.00001 -0.00005 -0.00003 -0.00008 -2.13446 D9 0.01550 -0.00001 0.00004 -0.00011 -0.00007 0.01543 D10 2.14389 0.00001 -0.00005 -0.00012 -0.00017 2.14372 D11 -1.00790 -0.00003 0.00003 -0.00011 -0.00008 -1.00797 D12 3.12540 -0.00001 -0.00005 -0.00003 -0.00008 3.12532 D13 0.99702 -0.00003 0.00003 -0.00001 0.00002 0.99704 D14 2.13438 -0.00001 0.00005 0.00003 0.00008 2.13446 D15 -0.01550 0.00001 -0.00004 0.00011 0.00007 -0.01543 D16 -2.14389 -0.00001 0.00005 0.00012 0.00017 -2.14372 D17 0.95470 0.00002 -0.00003 0.00009 0.00006 0.95476 D18 3.07827 0.00002 -0.00016 0.00008 -0.00008 3.07819 D19 -1.16824 0.00002 -0.00011 0.00006 -0.00004 -1.16828 D20 3.12041 0.00000 0.00002 0.00003 0.00004 3.12045 D21 -1.03921 0.00000 -0.00011 0.00002 -0.00009 -1.03930 D22 0.99747 -0.00001 -0.00006 0.00000 -0.00006 0.99741 D23 -1.08164 -0.00001 -0.00005 0.00019 0.00015 -1.08149 D24 1.04193 -0.00002 -0.00018 0.00019 0.00001 1.04194 D25 3.07861 -0.00002 -0.00012 0.00017 0.00005 3.07865 D26 -0.94626 0.00003 -0.00003 -0.00001 -0.00004 -0.94630 D27 -3.09380 0.00000 0.00053 -0.00098 -0.00044 -3.09424 D28 1.09649 0.00000 0.00013 -0.00029 -0.00016 1.09632 D29 1.08335 0.00001 0.00006 -0.00015 -0.00009 1.08326 D30 -1.06419 -0.00002 0.00062 -0.00111 -0.00049 -1.06469 D31 3.12610 -0.00002 0.00022 -0.00043 -0.00022 3.12588 D32 -3.10398 0.00001 0.00004 0.00000 0.00004 -3.10394 D33 1.03166 -0.00002 0.00061 -0.00097 -0.00036 1.03130 D34 -1.06124 -0.00002 0.00020 -0.00029 -0.00008 -1.06132 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 -0.00015 0.00008 -0.00007 2.10962 D37 -2.10445 0.00000 -0.00004 0.00007 0.00002 -2.10443 D38 -2.10970 0.00000 0.00015 -0.00008 0.00007 -2.10962 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00011 -0.00001 0.00010 2.06913 D41 2.10446 0.00000 0.00004 -0.00007 -0.00003 2.10443 D42 -2.06903 0.00000 -0.00011 0.00001 -0.00010 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00002 0.00003 -0.00009 -0.00005 -0.95476 D45 -3.12041 0.00000 -0.00002 -0.00003 -0.00004 -3.12045 D46 1.08164 0.00001 0.00005 -0.00020 -0.00015 1.08149 D47 -3.07827 -0.00002 0.00016 -0.00008 0.00008 -3.07819 D48 1.03921 0.00000 0.00011 -0.00002 0.00009 1.03930 D49 -1.04193 0.00002 0.00018 -0.00019 -0.00001 -1.04194 D50 1.16824 -0.00002 0.00011 -0.00006 0.00005 1.16828 D51 -0.99747 0.00001 0.00006 0.00000 0.00006 -0.99741 D52 -3.07861 0.00002 0.00012 -0.00017 -0.00005 -3.07865 D53 0.94626 -0.00003 0.00003 0.00002 0.00004 0.94630 D54 3.09380 0.00000 -0.00053 0.00098 0.00045 3.09424 D55 -1.09649 0.00000 -0.00013 0.00030 0.00017 -1.09632 D56 -1.08335 -0.00001 -0.00006 0.00016 0.00010 -1.08326 D57 1.06419 0.00002 -0.00062 0.00112 0.00050 1.06469 D58 -3.12610 0.00002 -0.00022 0.00044 0.00022 -3.12588 D59 3.10398 -0.00001 -0.00004 0.00001 -0.00004 3.10395 D60 -1.03166 0.00002 -0.00061 0.00097 0.00037 -1.03130 D61 1.06124 0.00002 -0.00020 0.00029 0.00009 1.06132 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11975 -0.00001 0.00046 -0.00119 -0.00073 -2.12047 D64 2.13771 0.00009 0.00016 -0.00046 -0.00030 2.13740 D65 2.11975 0.00001 -0.00046 0.00118 0.00072 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02573 0.00009 -0.00030 0.00072 0.00042 -2.02531 D68 -2.13770 -0.00009 -0.00016 0.00046 0.00030 -2.13740 D69 2.02574 -0.00009 0.00030 -0.00073 -0.00043 2.02531 D70 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D71 -1.85912 -0.00004 -0.00060 -0.00363 -0.00423 -1.86335 D72 0.22974 -0.00003 -0.00050 -0.00381 -0.00431 0.22542 D73 2.31126 -0.00006 -0.00070 -0.00377 -0.00447 2.30679 D74 1.85911 0.00004 0.00060 0.00364 0.00424 1.86335 D75 -0.22974 0.00003 0.00050 0.00382 0.00432 -0.22542 D76 -2.31127 0.00006 0.00070 0.00378 0.00448 -2.30679 D77 -2.44242 0.00006 0.00064 0.00596 0.00660 -2.43582 D78 1.72880 0.00004 0.00087 0.00658 0.00745 1.73625 D79 -0.38367 0.00006 0.00084 0.00639 0.00723 -0.37643 D80 2.44243 -0.00006 -0.00064 -0.00597 -0.00661 2.43582 D81 -1.72880 -0.00004 -0.00087 -0.00658 -0.00745 -1.73625 D82 0.38367 -0.00006 -0.00084 -0.00640 -0.00724 0.37643 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.017148 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-1.933401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192992 0.358805 -0.006196 2 6 0 -3.192996 1.697536 -0.006180 3 6 0 -3.087528 2.322731 -1.377835 4 6 0 -1.781394 1.806240 -2.050363 5 6 0 -1.781389 0.250159 -2.050382 6 6 0 -3.087519 -0.266357 -1.377866 7 1 0 -3.262794 -0.249623 0.891475 8 1 0 -3.262802 2.305942 0.891505 9 1 0 -3.106635 3.415944 -1.343717 10 1 0 -1.716484 2.196720 -3.073927 11 1 0 -1.716476 -0.140296 -3.073954 12 1 0 -3.106618 -1.359571 -1.343774 13 1 0 -0.916775 -0.141635 -1.506306 14 1 0 -0.916783 2.198027 -1.506278 15 6 0 -4.255298 1.804997 -2.254477 16 6 0 -4.255293 0.251390 -2.254495 17 6 0 -6.163479 1.028175 -1.215999 18 1 0 -4.159553 2.215785 -3.267175 19 1 0 -4.159545 -0.159374 -3.267203 20 1 0 -7.223151 1.028175 -1.498768 21 1 0 -6.065526 1.028163 -0.120593 22 8 0 -5.543992 2.171930 -1.769043 23 8 0 -5.543984 -0.115563 -1.769069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338731 0.000000 3 C 2.397816 1.511102 0.000000 4 C 2.875117 2.486589 1.557255 0.000000 5 C 2.486589 2.875117 2.540448 1.556081 0.000000 6 C 1.511102 2.397816 2.589088 2.540448 1.557255 7 H 1.086678 2.145247 3.434748 3.882722 3.331496 8 H 2.145247 1.086678 2.276161 3.331495 3.882722 9 H 3.338041 2.179309 1.093912 2.201535 3.503976 10 H 3.868976 3.440980 2.184575 1.097438 2.200217 11 H 3.440980 3.868976 3.289849 2.200217 1.097438 12 H 2.179309 3.338041 3.682509 3.503976 2.201535 13 H 2.771630 3.288481 3.286605 2.199496 1.094111 14 H 3.288481 2.771630 2.178115 1.094111 2.199496 15 C 2.876584 2.488950 1.549269 2.482310 2.929062 16 C 2.488949 2.876583 2.534297 2.929062 2.482310 17 C 3.276504 3.276503 3.341189 4.528158 4.528159 18 H 3.875126 3.440480 2.174921 2.702591 3.316615 19 H 3.440480 3.875126 3.298451 3.316616 2.702591 20 H 4.349484 4.349484 4.335190 5.524704 5.524704 21 H 2.951708 2.951707 3.482102 4.762688 4.762689 22 O 3.452862 2.976561 2.491987 3.790780 4.234329 23 O 2.976560 3.452861 3.483176 4.234328 3.790780 6 7 8 9 10 6 C 0.000000 7 H 2.276161 0.000000 8 H 3.434747 2.555565 0.000000 9 H 3.682509 4.296143 2.500542 0.000000 10 H 3.289849 4.909183 4.257661 2.532322 0.000000 11 H 2.184575 4.257661 4.909183 4.192029 2.337016 12 H 1.093912 2.500542 4.296143 4.775514 4.192029 13 H 2.178115 3.356310 4.152586 4.180704 2.926580 14 H 3.286605 4.152587 3.356310 2.511016 1.759842 15 C 2.534297 3.886327 3.336644 2.178086 2.696391 16 C 1.549269 3.336644 3.886327 3.487597 3.301716 17 C 3.341189 3.806336 3.806335 3.880986 4.959149 18 H 3.298450 4.916989 4.255222 2.499742 2.450774 19 H 2.174921 4.255221 4.916989 4.194200 3.399571 20 H 4.335191 4.799006 4.799005 4.761427 5.845511 21 H 3.482103 3.242272 3.242271 3.994066 5.385338 22 O 3.483177 4.259828 3.507178 2.769329 4.043903 23 O 2.491987 3.507177 4.259827 4.311976 4.658225 11 12 13 14 15 11 H 0.000000 12 H 2.532322 0.000000 13 H 1.759842 2.511016 0.000000 14 H 2.926580 4.180704 2.339661 0.000000 15 C 3.301716 3.487597 3.936353 3.443829 0.000000 16 C 2.696391 2.178086 3.443829 3.936353 1.553607 17 C 4.959149 3.880986 5.383367 5.383367 2.307172 18 H 3.399570 4.194200 4.378778 3.690072 1.097029 19 H 2.450775 2.499742 3.690072 4.378778 2.212134 20 H 5.845512 4.761427 6.413960 6.413960 3.159541 21 H 5.385339 3.994067 5.458778 5.458778 2.904110 22 O 4.658225 4.311976 5.180034 4.634737 1.425138 23 O 4.043904 2.769329 4.634737 5.180033 2.363236 16 17 18 19 20 16 C 0.000000 17 C 2.307172 0.000000 18 H 2.212134 3.103782 0.000000 19 H 1.097029 3.103782 2.375159 0.000000 20 H 3.159541 1.096751 3.731396 3.731396 0.000000 21 H 2.904110 1.099777 3.865767 3.865767 1.799850 22 O 2.363236 1.413434 2.040342 3.097766 2.049585 23 O 1.425138 1.413434 3.097766 2.040342 2.049585 21 22 23 21 H 0.000000 22 O 2.073062 0.000000 23 O 2.073062 2.287493 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631847 -0.669366 1.479913 2 6 0 0.631847 0.669365 1.479914 3 6 0 0.731301 1.294544 0.107802 4 6 0 2.034471 0.778041 -0.570442 5 6 0 2.034471 -0.778040 -0.570443 6 6 0 0.731301 -1.294544 0.107801 7 1 0 0.565981 -1.277784 2.377888 8 1 0 0.565980 1.277781 2.377889 9 1 0 0.712347 2.387757 0.141992 10 1 0 2.094893 1.168509 -1.594284 11 1 0 2.094894 -1.168507 -1.594285 12 1 0 0.712348 -2.387757 0.141989 13 1 0 2.901462 -1.169830 -0.030159 14 1 0 2.901461 1.169831 -0.030158 15 6 0 -0.440304 0.776804 -0.763704 16 6 0 -0.440304 -0.776803 -0.763704 17 6 0 -2.343915 0.000000 0.283141 18 1 0 -0.348999 1.187580 -1.776817 19 1 0 -0.349000 -1.187579 -1.776818 20 1 0 -3.404817 0.000000 0.005022 21 1 0 -2.241159 0.000000 1.378106 22 8 0 -1.726855 1.143747 -0.272627 23 8 0 -1.726855 -1.143747 -0.272627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406904 1.1623660 1.0593396 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9183793478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000058 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709530 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000017811 0.000012116 0.000009904 2 6 0.000017796 -0.000012093 0.000009896 3 6 -0.000014114 0.000003411 0.000005078 4 6 -0.000015731 -0.000017443 0.000003912 5 6 -0.000015731 0.000017442 0.000003899 6 6 -0.000014133 -0.000003396 0.000005043 7 1 -0.000000586 -0.000002074 -0.000011871 8 1 -0.000000589 0.000002071 -0.000011875 9 1 0.000004310 0.000004584 -0.000000007 10 1 0.000006229 0.000001932 -0.000000221 11 1 0.000006225 -0.000001936 -0.000000221 12 1 0.000004306 -0.000004587 -0.000000007 13 1 0.000003847 0.000001393 0.000002115 14 1 0.000003846 -0.000001392 0.000002113 15 6 -0.000001737 0.000003369 -0.000006374 16 6 -0.000001770 -0.000003441 -0.000006269 17 6 -0.000084788 -0.000000018 0.000069765 18 1 -0.000007101 0.000014368 -0.000001240 19 1 -0.000007102 -0.000014338 -0.000001267 20 1 -0.000004509 0.000000004 -0.000036431 21 1 0.000006092 -0.000000002 -0.000015822 22 8 0.000048701 0.000005351 -0.000010050 23 8 0.000048731 -0.000005319 -0.000010070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084788 RMS 0.000018078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037505 RMS 0.000008933 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= -2.26D-06 DEPred=-1.93D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1936D-02 Trust test= 1.17D+00 RLast= 2.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00492 0.01068 0.01354 Eigenvalues --- 0.01948 0.02160 0.02587 0.02752 0.03346 Eigenvalues --- 0.03460 0.04057 0.04061 0.04125 0.04368 Eigenvalues --- 0.04525 0.04827 0.05676 0.06110 0.06472 Eigenvalues --- 0.06962 0.07000 0.07848 0.07979 0.08178 Eigenvalues --- 0.08590 0.08909 0.09700 0.10022 0.10044 Eigenvalues --- 0.10535 0.10687 0.10983 0.11420 0.12097 Eigenvalues --- 0.16411 0.16847 0.19298 0.19975 0.21987 Eigenvalues --- 0.22205 0.23702 0.24273 0.25179 0.25359 Eigenvalues --- 0.26960 0.28223 0.28916 0.29885 0.31382 Eigenvalues --- 0.31428 0.31473 0.31698 0.31720 0.31790 Eigenvalues --- 0.32387 0.32659 0.32764 0.34583 0.37636 Eigenvalues --- 0.37740 0.37891 0.52286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.91361694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19331 -0.18922 -0.00408 Iteration 1 RMS(Cart)= 0.00061725 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52983 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R2 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R3 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R4 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R5 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R6 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R7 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R8 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R9 2.94057 -0.00002 0.00006 -0.00011 -0.00006 2.94051 R10 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R11 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R12 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R13 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R14 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R15 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R16 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R17 2.93589 0.00002 -0.00004 0.00003 -0.00001 2.93588 R18 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R19 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R20 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R21 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R22 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R23 2.07828 -0.00001 0.00003 -0.00006 -0.00003 2.07825 R24 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R25 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A3 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A6 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A7 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A8 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A9 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A10 1.93861 0.00000 0.00001 -0.00004 -0.00002 1.93858 A11 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A12 1.91606 0.00000 -0.00001 0.00004 0.00003 1.91609 A13 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A14 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A15 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A16 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A17 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A18 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A19 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A20 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A21 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A22 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A23 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A24 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A25 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A26 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A27 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A28 1.93861 0.00000 0.00001 -0.00004 -0.00002 1.93858 A29 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A30 1.91606 0.00000 -0.00001 0.00004 0.00003 1.91609 A31 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A32 1.90861 -0.00001 0.00008 -0.00010 -0.00002 1.90859 A33 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A34 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A35 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A36 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A37 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A38 1.90861 -0.00001 0.00008 -0.00010 -0.00002 1.90859 A39 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A40 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A41 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A42 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A43 1.92075 0.00002 -0.00015 0.00039 0.00024 1.92099 A44 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A45 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A46 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A47 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A48 1.88557 -0.00004 0.00017 -0.00010 0.00006 1.88563 A49 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A50 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14071 D3 -3.14073 0.00000 0.00003 -0.00001 0.00002 -3.14071 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00797 0.00000 0.00001 0.00000 0.00002 1.00799 D6 -3.12532 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D7 -0.99704 0.00001 -0.00001 0.00003 0.00002 -0.99701 D8 -2.13446 0.00000 -0.00002 0.00002 -0.00001 -2.13447 D9 0.01543 0.00000 -0.00001 -0.00005 -0.00006 0.01537 D10 2.14372 0.00001 -0.00004 0.00004 0.00000 2.14372 D11 -1.00797 0.00000 -0.00001 0.00000 -0.00002 -1.00799 D12 3.12532 0.00000 -0.00002 0.00006 0.00004 3.12536 D13 0.99704 -0.00001 0.00001 -0.00003 -0.00002 0.99701 D14 2.13446 0.00000 0.00002 -0.00002 0.00001 2.13447 D15 -0.01543 0.00000 0.00001 0.00005 0.00006 -0.01537 D16 -2.14372 -0.00001 0.00004 -0.00004 0.00000 -2.14372 D17 0.95476 0.00000 0.00001 0.00001 0.00002 0.95478 D18 3.07819 0.00001 -0.00003 0.00012 0.00008 3.07828 D19 -1.16828 0.00001 -0.00002 0.00008 0.00006 -1.16823 D20 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D21 -1.03930 0.00000 -0.00003 0.00008 0.00005 -1.03925 D22 0.99741 0.00000 -0.00002 0.00004 0.00002 0.99744 D23 -1.08149 -0.00001 0.00002 -0.00002 0.00001 -1.08148 D24 1.04194 0.00000 -0.00002 0.00009 0.00007 1.04201 D25 3.07865 0.00000 -0.00001 0.00005 0.00004 3.07870 D26 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D27 -3.09424 0.00000 -0.00002 -0.00005 -0.00007 -3.09431 D28 1.09632 0.00001 -0.00002 0.00003 0.00002 1.09634 D29 1.08326 0.00000 -0.00001 0.00000 -0.00001 1.08324 D30 -1.06469 -0.00001 -0.00002 -0.00008 -0.00010 -1.06479 D31 3.12588 0.00000 -0.00002 0.00000 -0.00002 3.12586 D32 -3.10394 0.00000 0.00001 -0.00004 -0.00003 -3.10397 D33 1.03130 -0.00001 0.00000 -0.00012 -0.00012 1.03118 D34 -1.06132 0.00000 0.00001 -0.00004 -0.00003 -1.06135 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10962 0.00000 -0.00003 0.00011 0.00008 2.10970 D37 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D38 -2.10962 0.00000 0.00003 -0.00011 -0.00008 -2.10970 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 0.00003 -0.00009 -0.00006 2.06907 D41 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D42 -2.06913 0.00000 -0.00003 0.00009 0.00006 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95476 0.00000 -0.00001 -0.00001 -0.00002 -0.95478 D45 -3.12045 0.00000 -0.00001 0.00002 0.00001 -3.12044 D46 1.08149 0.00001 -0.00002 0.00002 -0.00001 1.08148 D47 -3.07819 -0.00001 0.00003 -0.00012 -0.00008 -3.07828 D48 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D49 -1.04194 0.00000 0.00002 -0.00009 -0.00007 -1.04201 D50 1.16828 -0.00001 0.00002 -0.00008 -0.00006 1.16823 D51 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D52 -3.07865 0.00000 0.00001 -0.00005 -0.00004 -3.07870 D53 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D54 3.09424 0.00000 0.00002 0.00005 0.00007 3.09431 D55 -1.09632 -0.00001 0.00002 -0.00003 -0.00002 -1.09634 D56 -1.08326 0.00000 0.00001 0.00000 0.00001 -1.08324 D57 1.06469 0.00001 0.00002 0.00008 0.00010 1.06479 D58 -3.12588 0.00000 0.00002 0.00000 0.00002 -3.12586 D59 3.10395 0.00000 -0.00001 0.00004 0.00003 3.10397 D60 -1.03130 0.00001 0.00000 0.00012 0.00012 -1.03118 D61 1.06132 0.00000 -0.00001 0.00004 0.00003 1.06135 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12047 0.00000 -0.00009 0.00005 -0.00003 -2.12051 D64 2.13740 0.00001 -0.00004 -0.00009 -0.00013 2.13728 D65 2.12047 0.00000 0.00009 -0.00005 0.00003 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02531 0.00001 0.00005 -0.00014 -0.00009 -2.02540 D68 -2.13740 -0.00001 0.00004 0.00009 0.00013 -2.13728 D69 2.02531 -0.00001 -0.00005 0.00014 0.00010 2.02540 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86335 0.00000 -0.00089 -0.00032 -0.00121 -1.86456 D72 0.22542 0.00000 -0.00089 -0.00035 -0.00124 0.22418 D73 2.30679 0.00000 -0.00095 -0.00016 -0.00111 2.30568 D74 1.86335 0.00000 0.00089 0.00032 0.00121 1.86456 D75 -0.22542 0.00000 0.00090 0.00035 0.00124 -0.22418 D76 -2.30679 0.00000 0.00095 0.00016 0.00111 -2.30568 D77 -2.43582 0.00003 0.00135 0.00085 0.00220 -2.43362 D78 1.73625 0.00000 0.00154 0.00046 0.00200 1.73825 D79 -0.37643 0.00002 0.00150 0.00063 0.00213 -0.37430 D80 2.43582 -0.00003 -0.00135 -0.00085 -0.00220 2.43362 D81 -1.73625 0.00000 -0.00154 -0.00046 -0.00200 -1.73825 D82 0.37643 -0.00002 -0.00150 -0.00063 -0.00213 0.37430 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004747 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.292712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192448 0.358809 -0.006058 2 6 0 -3.192453 1.697532 -0.006042 3 6 0 -3.087342 2.322728 -1.377720 4 6 0 -1.781369 1.806225 -2.050524 5 6 0 -1.781364 0.250173 -2.050543 6 6 0 -3.087333 -0.266354 -1.377751 7 1 0 -3.262032 -0.249678 0.891575 8 1 0 -3.262040 2.305998 0.891605 9 1 0 -3.106400 3.415947 -1.343602 10 1 0 -1.716597 2.196731 -3.074091 11 1 0 -1.716589 -0.140308 -3.074119 12 1 0 -3.106385 -1.359573 -1.343659 13 1 0 -0.916628 -0.141589 -1.506625 14 1 0 -0.916636 2.197980 -1.506597 15 6 0 -4.255307 1.804995 -2.254101 16 6 0 -4.255302 0.251392 -2.254119 17 6 0 -6.164216 1.028175 -1.216298 18 1 0 -4.159824 2.215872 -3.266808 19 1 0 -4.159816 -0.159460 -3.266836 20 1 0 -7.223393 1.028175 -1.501042 21 1 0 -6.068038 1.028162 -0.120749 22 8 0 -5.543750 2.172002 -1.768243 23 8 0 -5.543743 -0.115635 -1.768271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 2.876599 2.488971 1.549269 2.482301 2.929045 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 3.277825 3.277825 3.342018 4.528868 4.528868 18 H 3.875176 3.440506 2.174923 2.702629 3.316677 19 H 3.440506 3.875176 3.298517 3.316677 2.702629 20 H 4.351040 4.351040 4.335666 5.524756 5.524756 21 H 2.954691 2.954692 3.484312 4.764971 4.764971 22 O 3.452765 2.976420 2.491821 3.790645 4.234226 23 O 2.976420 3.452766 3.483109 4.234227 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 2.534293 3.886329 3.336622 2.178109 2.696459 16 C 1.549269 3.336622 3.886329 3.487610 3.301776 17 C 3.342017 3.807718 3.807718 3.881739 4.959661 18 H 3.298517 4.917023 4.255178 2.499720 2.450891 19 H 2.174923 4.255178 4.917023 4.194287 3.399721 20 H 4.335666 4.801033 4.801033 4.761919 5.845068 21 H 3.484311 3.245204 3.245204 3.996021 5.387283 22 O 3.483109 4.259743 3.506986 2.769187 4.043879 23 O 2.491821 3.506986 4.259743 4.311966 4.658246 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 3.301776 3.487610 3.936329 3.443824 0.000000 16 C 2.696459 2.178109 3.443824 3.936329 1.553603 17 C 4.959661 3.881739 5.384219 5.384219 2.307470 18 H 3.399722 4.194287 4.378833 3.690113 1.097047 19 H 2.450890 2.499720 3.690112 4.378833 2.212202 20 H 5.845067 4.761919 6.414333 6.414333 3.159127 21 H 5.387283 3.996020 5.461317 5.461317 2.905279 22 O 4.658246 4.311966 5.179904 4.634579 1.425075 23 O 4.043879 2.769187 4.634579 5.179904 2.363243 16 17 18 19 20 16 C 0.000000 17 C 2.307470 0.000000 18 H 2.212202 3.103676 0.000000 19 H 1.097047 3.103676 2.375332 0.000000 20 H 3.159127 1.096784 3.730149 3.730149 0.000000 21 H 2.905279 1.099763 3.866474 3.866474 1.800015 22 O 2.363243 1.413493 2.040312 3.097866 2.049619 23 O 1.425075 1.413493 3.097865 2.040312 2.049619 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669361 1.479911 2 6 0 0.632217 0.669362 1.479911 3 6 0 0.731394 1.294541 0.107783 4 6 0 2.034441 0.778026 -0.570660 5 6 0 2.034441 -0.778026 -0.570660 6 6 0 0.731394 -1.294541 0.107783 7 1 0 0.566518 -1.277838 2.377844 8 1 0 0.566518 1.277838 2.377843 9 1 0 0.712486 2.387760 0.141970 10 1 0 2.094784 1.168519 -1.594503 11 1 0 2.094784 -1.168520 -1.594502 12 1 0 0.712486 -2.387760 0.141971 13 1 0 2.901521 -1.169785 -0.030485 14 1 0 2.901521 1.169784 -0.030485 15 6 0 -0.440355 0.776801 -0.763528 16 6 0 -0.440355 -0.776802 -0.763528 17 6 0 -2.344758 0.000000 0.282534 18 1 0 -0.349254 1.187666 -1.776645 19 1 0 -0.349254 -1.187666 -1.776644 20 1 0 -3.405157 0.000000 0.002377 21 1 0 -2.243839 0.000000 1.377657 22 8 0 -1.726683 1.143818 -0.272104 23 8 0 -1.726683 -1.143818 -0.272104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407745 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045435513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709666 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000000261 0.000001257 0.000000307 2 6 -0.000000259 -0.000001255 0.000000306 3 6 -0.000001194 0.000000026 0.000000940 4 6 -0.000001550 -0.000003367 0.000000895 5 6 -0.000001549 0.000003365 0.000000895 6 6 -0.000001190 -0.000000026 0.000000933 7 1 -0.000001002 0.000000041 -0.000000866 8 1 -0.000001001 -0.000000043 -0.000000868 9 1 0.000000218 0.000000906 0.000000315 10 1 0.000000858 -0.000000026 0.000000623 11 1 0.000000858 0.000000024 0.000000623 12 1 0.000000220 -0.000000909 0.000000317 13 1 0.000000435 0.000000657 0.000001170 14 1 0.000000435 -0.000000658 0.000001168 15 6 0.000002902 -0.000004672 -0.000004014 16 6 0.000002932 0.000004681 -0.000004015 17 6 0.000002646 0.000000010 -0.000001973 18 1 0.000001574 0.000000679 -0.000000263 19 1 0.000001565 -0.000000675 -0.000000262 20 1 0.000000478 -0.000000001 -0.000000934 21 1 -0.000001974 0.000000001 -0.000003874 22 8 -0.000002566 -0.000001375 0.000004288 23 8 -0.000002578 0.000001360 0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004681 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003484 RMS 0.000000769 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= -1.36D-07 DEPred=-1.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00465 0.01069 0.01354 Eigenvalues --- 0.01941 0.02160 0.02587 0.02723 0.03346 Eigenvalues --- 0.03460 0.04057 0.04068 0.04115 0.04366 Eigenvalues --- 0.04525 0.04827 0.05712 0.06110 0.06448 Eigenvalues --- 0.06962 0.07003 0.07848 0.07973 0.08168 Eigenvalues --- 0.08619 0.08909 0.09698 0.10020 0.10044 Eigenvalues --- 0.10529 0.10687 0.10953 0.11420 0.12097 Eigenvalues --- 0.16552 0.16847 0.19298 0.19975 0.21987 Eigenvalues --- 0.22298 0.23702 0.24279 0.25178 0.25359 Eigenvalues --- 0.26951 0.28223 0.28964 0.29846 0.31390 Eigenvalues --- 0.31428 0.31473 0.31720 0.31742 0.31791 Eigenvalues --- 0.32387 0.32646 0.32801 0.34583 0.37702 Eigenvalues --- 0.37802 0.37891 0.52318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.32035934D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01432 -0.00588 -0.00871 0.00028 Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R14 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R18 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R19 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R20 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R21 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R22 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R23 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R24 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R25 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A3 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A6 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A16 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A17 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A21 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A32 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A33 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A34 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A35 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A36 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A39 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A43 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 A44 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A45 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A46 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A47 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A48 1.88563 0.00000 0.00001 0.00001 0.00002 1.88564 A49 1.89821 0.00000 0.00002 0.00000 0.00001 1.89823 A50 1.89821 0.00000 0.00002 0.00000 0.00001 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00001 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95478 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D22 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D25 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 -0.00001 -0.00001 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 -0.00001 -0.00001 -0.00002 1.03116 D34 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D37 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D38 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06907 0.00000 0.00000 0.00000 -0.00001 2.06907 D41 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D42 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D49 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D51 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D52 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00001 0.00001 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00001 0.00001 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00001 0.00001 0.00002 -1.03116 D61 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D64 2.13728 0.00000 -0.00001 -0.00002 -0.00003 2.13725 D65 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D68 -2.13728 0.00000 0.00001 0.00002 0.00003 -2.13725 D69 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86456 0.00000 -0.00005 -0.00002 -0.00007 -1.86462 D72 0.22418 0.00000 -0.00005 -0.00003 -0.00008 0.22411 D73 2.30568 0.00000 -0.00005 -0.00001 -0.00006 2.30563 D74 1.86456 0.00000 0.00005 0.00002 0.00007 1.86462 D75 -0.22418 0.00000 0.00005 0.00003 0.00008 -0.22411 D76 -2.30568 0.00000 0.00005 0.00001 0.00006 -2.30563 D77 -2.43362 0.00000 0.00008 0.00003 0.00011 -2.43351 D78 1.73825 0.00000 0.00008 0.00005 0.00013 1.73838 D79 -0.37430 0.00000 0.00008 0.00004 0.00013 -0.37418 D80 2.43362 0.00000 -0.00008 -0.00003 -0.00011 2.43351 D81 -1.73825 0.00000 -0.00008 -0.00005 -0.00013 -1.73838 D82 0.37430 0.00000 -0.00008 -0.00004 -0.00013 0.37418 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.624009D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5536 -DE/DX = 0.0 ! ! R18 R(15,18) 1.097 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4251 -DE/DX = 0.0 ! ! R20 R(16,19) 1.097 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0998 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5385 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2247 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8438 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.981 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8438 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.981 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5385 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2247 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7839 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5229 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.3544 -DE/DX = 0.0 ! ! A33 A(3,15,22) 113.7459 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9945 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9243 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2752 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5229 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7459 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9945 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0645 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8161 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8161 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5245 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5245 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0385 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2958 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2958 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9344 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1489 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.703 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 176.3964 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -54.2178 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -177.291 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -61.0079 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0986 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -60.8112 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8771 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5737 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.703 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -176.3964 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 54.2177 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.291 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0079 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0986 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8111 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 122.4569 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.047 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) -122.4568 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.047 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -106.8312 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8446 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1059 -DE/DX = 0.0 ! ! D74 D(6,16,23,17) 106.8312 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8446 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1059 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4363 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5945 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.446 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4363 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5945 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192448 0.358809 -0.006058 2 6 0 -3.192453 1.697532 -0.006042 3 6 0 -3.087342 2.322728 -1.377720 4 6 0 -1.781369 1.806225 -2.050524 5 6 0 -1.781364 0.250173 -2.050543 6 6 0 -3.087333 -0.266354 -1.377751 7 1 0 -3.262032 -0.249678 0.891575 8 1 0 -3.262040 2.305998 0.891605 9 1 0 -3.106400 3.415947 -1.343602 10 1 0 -1.716597 2.196731 -3.074091 11 1 0 -1.716589 -0.140308 -3.074119 12 1 0 -3.106385 -1.359573 -1.343659 13 1 0 -0.916628 -0.141589 -1.506625 14 1 0 -0.916636 2.197980 -1.506597 15 6 0 -4.255307 1.804995 -2.254101 16 6 0 -4.255302 0.251392 -2.254119 17 6 0 -6.164216 1.028175 -1.216298 18 1 0 -4.159824 2.215872 -3.266808 19 1 0 -4.159816 -0.159460 -3.266836 20 1 0 -7.223393 1.028175 -1.501042 21 1 0 -6.068038 1.028162 -0.120749 22 8 0 -5.543750 2.172002 -1.768243 23 8 0 -5.543743 -0.115635 -1.768271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 2.876599 2.488971 1.549269 2.482301 2.929045 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 3.277825 3.277825 3.342018 4.528868 4.528868 18 H 3.875176 3.440506 2.174923 2.702629 3.316677 19 H 3.440506 3.875176 3.298517 3.316677 2.702629 20 H 4.351040 4.351040 4.335666 5.524756 5.524756 21 H 2.954691 2.954692 3.484312 4.764971 4.764971 22 O 3.452765 2.976420 2.491821 3.790645 4.234226 23 O 2.976420 3.452766 3.483109 4.234227 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 2.534293 3.886329 3.336622 2.178109 2.696459 16 C 1.549269 3.336622 3.886329 3.487610 3.301776 17 C 3.342017 3.807718 3.807718 3.881739 4.959661 18 H 3.298517 4.917023 4.255178 2.499720 2.450891 19 H 2.174923 4.255178 4.917023 4.194287 3.399721 20 H 4.335666 4.801033 4.801033 4.761919 5.845068 21 H 3.484311 3.245204 3.245204 3.996021 5.387283 22 O 3.483109 4.259743 3.506986 2.769187 4.043879 23 O 2.491821 3.506986 4.259743 4.311966 4.658246 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 3.301776 3.487610 3.936329 3.443824 0.000000 16 C 2.696459 2.178109 3.443824 3.936329 1.553603 17 C 4.959661 3.881739 5.384219 5.384219 2.307470 18 H 3.399722 4.194287 4.378833 3.690113 1.097047 19 H 2.450890 2.499720 3.690112 4.378833 2.212202 20 H 5.845067 4.761919 6.414333 6.414333 3.159127 21 H 5.387283 3.996020 5.461317 5.461317 2.905279 22 O 4.658246 4.311966 5.179904 4.634579 1.425075 23 O 4.043879 2.769187 4.634579 5.179904 2.363243 16 17 18 19 20 16 C 0.000000 17 C 2.307470 0.000000 18 H 2.212202 3.103676 0.000000 19 H 1.097047 3.103676 2.375332 0.000000 20 H 3.159127 1.096784 3.730149 3.730149 0.000000 21 H 2.905279 1.099763 3.866474 3.866474 1.800015 22 O 2.363243 1.413493 2.040312 3.097866 2.049619 23 O 1.425075 1.413493 3.097865 2.040312 2.049619 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669361 1.479911 2 6 0 0.632217 0.669362 1.479911 3 6 0 0.731394 1.294541 0.107783 4 6 0 2.034441 0.778026 -0.570660 5 6 0 2.034441 -0.778026 -0.570660 6 6 0 0.731394 -1.294541 0.107783 7 1 0 0.566518 -1.277838 2.377844 8 1 0 0.566518 1.277838 2.377843 9 1 0 0.712486 2.387760 0.141970 10 1 0 2.094784 1.168519 -1.594503 11 1 0 2.094784 -1.168520 -1.594502 12 1 0 0.712486 -2.387760 0.141971 13 1 0 2.901521 -1.169785 -0.030485 14 1 0 2.901521 1.169784 -0.030485 15 6 0 -0.440355 0.776801 -0.763528 16 6 0 -0.440355 -0.776802 -0.763528 17 6 0 -2.344758 0.000000 0.282534 18 1 0 -0.349254 1.187666 -1.776645 19 1 0 -0.349254 -1.187666 -1.776644 20 1 0 -3.405157 0.000000 0.002377 21 1 0 -2.243839 0.000000 1.377657 22 8 0 -1.726683 1.143818 -0.272104 23 8 0 -1.726683 -1.143818 -0.272104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407745 1.1622541 1.0592023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 7 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 8 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00042 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 27 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 28 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 38 3PY -0.00005 0.00016 0.00067 -0.00046 -0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 49 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 51 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 52 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 53 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 54 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 55 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 64 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 66 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 67 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 68 3PY -0.00012 0.00007 0.00014 -0.00009 0.00025 69 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 70 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 73 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 74 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 78 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 79 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 83 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 84 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 85 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 86 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 87 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 88 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 89 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 90 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 92 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 95 9 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 96 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 97 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 98 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 107 15 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 108 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 109 2PX 0.00026 -0.00020 -0.00001 -0.00041 -0.00029 110 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 111 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 112 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 113 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 114 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 115 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 116 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 117 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 118 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 119 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 120 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 121 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX -0.00026 -0.00020 -0.00001 -0.00041 0.00029 125 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 126 2PZ 0.00011 0.00007 -0.00002 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0.001435 -0.005205 -0.037270 17 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 18 H 0.000019 -0.000173 -0.003933 0.006535 -0.000441 -0.000193 19 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003933 20 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 21 H 0.000312 0.000312 0.000090 -0.000003 -0.000003 0.000090 22 O -0.000027 0.000133 0.000431 0.000069 0.000001 -0.000065 23 O 0.000133 -0.000027 -0.000065 0.000001 0.000069 0.000431 13 14 15 16 17 18 1 C -0.004543 0.002200 -0.028431 -0.026691 0.001176 0.000872 2 C 0.002200 -0.004543 -0.026691 -0.028431 0.001176 0.005961 3 C 0.001518 -0.025572 0.343237 -0.048105 0.000411 -0.064680 4 C -0.030264 0.367226 -0.033788 -0.016253 -0.000047 0.000160 5 C 0.367226 -0.030264 -0.016253 -0.033788 -0.000047 0.000491 6 C -0.025572 0.001518 -0.048105 0.343237 0.000411 0.002839 7 H 0.000506 -0.000009 0.000063 0.002309 -0.000082 0.000019 8 H -0.000009 0.000506 0.002309 0.000063 -0.000082 -0.000173 9 H -0.000133 -0.002562 -0.037270 0.005481 -0.000365 -0.003933 10 H 0.004278 -0.036780 -0.005205 0.001435 -0.000008 0.006535 11 H -0.036780 0.004278 0.001435 -0.005205 -0.000008 -0.000441 12 H -0.002562 -0.000133 0.005481 -0.037270 -0.000365 -0.000193 13 H 0.583373 -0.009859 0.000220 0.003783 0.000002 0.000020 14 H -0.009859 0.583373 0.003783 0.000220 0.000002 -0.000230 15 C 0.000220 0.003783 4.892597 0.331146 -0.059580 0.365727 16 C 0.003783 0.000220 0.331146 4.892597 -0.059580 -0.034816 17 C 0.000002 0.000002 -0.059580 -0.059580 4.639501 0.006306 18 H 0.000020 -0.000230 0.365727 -0.034816 0.006306 0.627313 19 H -0.000230 0.000020 -0.034816 0.365727 0.006306 -0.005574 20 H 0.000000 0.000000 0.003248 0.003248 0.364974 0.000261 21 H 0.000001 0.000001 0.001240 0.001240 0.358842 -0.000527 22 O 0.000001 -0.000061 0.246268 -0.036354 0.264806 -0.041642 23 O -0.000061 0.000001 -0.036354 0.246268 0.264806 0.002297 19 20 21 22 23 1 C 0.005961 0.000367 0.001422 -0.000937 0.005344 2 C 0.000872 0.000367 0.001422 0.005344 -0.000937 3 C 0.002839 -0.000444 0.002646 -0.049857 0.000024 4 C 0.000491 0.000014 -0.000086 0.002811 0.000215 5 C 0.000160 0.000014 -0.000086 0.000215 0.002811 6 C -0.064680 -0.000444 0.002646 0.000024 -0.049857 7 H -0.000173 -0.000003 0.000312 -0.000027 0.000133 8 H 0.000019 -0.000003 0.000312 0.000133 -0.000027 9 H -0.000193 -0.000004 0.000090 0.000431 -0.000065 10 H -0.000441 0.000000 -0.000003 0.000069 0.000001 11 H 0.006535 0.000000 -0.000003 0.000001 0.000069 12 H -0.003933 -0.000004 0.000090 -0.000065 0.000431 13 H -0.000230 0.000000 0.000001 0.000001 -0.000061 14 H 0.000020 0.000000 0.000001 -0.000061 0.000001 15 C -0.034816 0.003248 0.001240 0.246268 -0.036354 16 C 0.365727 0.003248 0.001240 -0.036354 0.246268 17 C 0.006306 0.364974 0.358842 0.264806 0.264806 18 H -0.005574 0.000261 -0.000527 -0.041642 0.002297 19 H 0.627313 0.000261 -0.000527 0.002297 -0.041642 20 H 0.000261 0.627443 -0.069900 -0.034086 -0.034086 21 H -0.000527 -0.069900 0.673693 -0.049628 -0.049628 22 O 0.002297 -0.034086 -0.049628 8.247657 -0.048659 23 O -0.041642 -0.034086 -0.049628 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.135869 11 H 0.135869 12 H 0.131875 13 H 0.146886 14 H 0.146886 15 C 0.129740 16 C 0.129740 17 C 0.211445 18 H 0.133409 19 H 0.133409 20 H 0.138778 21 H 0.126430 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C 0.017085 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.263149 16 C 0.263149 17 C 0.476653 22 O -0.508741 23 O -0.508741 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= -1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= -1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= 6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= -5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7648 YYYY= -445.5930 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= -5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= 0.8291 ZZXY= 0.0000 N-N= 6.749045435513D+02 E-N=-2.515049590728D+03 KE= 4.960199769637D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455010 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349254 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344946 1.573799 36 O -0.325559 2.237710 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733312 42 V 0.017482 1.384874 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647619 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462358 53 V 0.184123 1.231080 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718755 57 V 0.211622 1.643910 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263404 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091654 67 V 0.414575 2.299325 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955583 71 V 0.535600 1.883985 72 V 0.540819 2.627145 73 V 0.559943 2.118046 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483030 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521623 94 V 0.856011 2.397089 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396595 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503824 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770001 113 V 1.215969 2.252910 114 V 1.272024 2.385702 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645318 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007395 127 V 1.707829 2.953053 128 V 1.712524 3.023338 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052984 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446627 141 V 2.013133 3.953231 142 V 2.026592 3.614358 143 V 2.043107 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626168 149 V 2.218622 3.816833 150 V 2.222319 3.630803 151 V 2.245380 3.723316 152 V 2.250909 3.950036 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935947 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630395 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520626 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511188 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892818 Total kinetic energy from orbitals= 4.960199769637D+02 1\1\GINC-CX1-141-12-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Mar- 2018\0\\# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-3 .1924484664,0.3588088773,-0.0060575807\C,-3.1924528403,1.6975322557,-0 .0060417696\C,-3.0873415233,2.3227281016,-1.3777203711\C,-1.781368609, 1.8062252898,-2.0505242711\C,-1.7813635412,0.2501733687,-2.0505426747\ C,-3.0873330691,-0.2663538908,-1.3777509431\H,-3.2620315988,-0.2496783 102,0.8915748786\H,-3.2620399676,2.305997791,0.891605059\H,-3.10640018 71,3.4159466286,-1.3436024058\H,-1.7165967079,2.196731204,-3.074091154 4\H,-1.7165891503,-0.1403078969,-3.0741188045\H,-3.1063845807,-1.35957 3347,-1.3436588143\H,-0.9166283353,-0.1415886656,-1.5066246146\H,-0.91 66359875,2.1979800899,-1.5065968902\C,-4.255307118,1.8049952056,-2.254 1006214\C,-4.2553020128,0.2513920386,-2.2541190486\C,-6.1642160268,1.0 28174968,-1.2162983936\H,-4.159823686,2.2158716852,-3.2668081914\H,-4. 1598156253,-0.1594598199,-3.2668363333\H,-7.2233933407,1.0281749129,-1 .5010424524\H,-6.0680377599,1.0281621706,-0.1207494995\O,-5.543750488, 2.172002067,-1.7682433549\O,-5.543743008,-0.1156348341,-1.7682707381\\ Version=ES64L-G09RevD.01\State=1-A\HF=-500.5857097\RMSD=2.731e-09\RMSF =1.835e-06\Dipole=0.6592137,0.0000017,0.0371981\Quadrupole=-0.695342,- 1.3340494,2.0293914,0.0000197,-1.4595093,-0.000045\PG=C01 [X(C9H12O2)] \\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 1 hours 19 minutes 19.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 15:58:21 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1924484664,0.3588088773,-0.0060575807 C,0,-3.1924528403,1.6975322557,-0.0060417696 C,0,-3.0873415233,2.3227281016,-1.3777203711 C,0,-1.781368609,1.8062252898,-2.0505242711 C,0,-1.7813635412,0.2501733687,-2.0505426747 C,0,-3.0873330691,-0.2663538908,-1.3777509431 H,0,-3.2620315988,-0.2496783102,0.8915748786 H,0,-3.2620399676,2.305997791,0.891605059 H,0,-3.1064001871,3.4159466286,-1.3436024058 H,0,-1.7165967079,2.196731204,-3.0740911544 H,0,-1.7165891503,-0.1403078969,-3.0741188045 H,0,-3.1063845807,-1.359573347,-1.3436588143 H,0,-0.9166283353,-0.1415886656,-1.5066246146 H,0,-0.9166359875,2.1979800899,-1.5065968902 C,0,-4.255307118,1.8049952056,-2.2541006214 C,0,-4.2553020128,0.2513920386,-2.2541190486 C,0,-6.1642160268,1.028174968,-1.2162983936 H,0,-4.159823686,2.2158716852,-3.2668081914 H,0,-4.1598156253,-0.1594598199,-3.2668363333 H,0,-7.2233933407,1.0281749129,-1.5010424524 H,0,-6.0680377599,1.0281621706,-0.1207494995 O,0,-5.543750488,2.172002067,-1.7682433549 O,0,-5.543743008,-0.1156348341,-1.7682707381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5561 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5536 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0998 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.439 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5087 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2579 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5785 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.8312 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0727 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 106.0813 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 109.7839 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3711 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5385 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2247 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8438 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.981 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8351 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3711 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8438 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.981 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5385 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2247 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8351 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2579 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5785 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8312 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0727 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0813 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.7839 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.5229 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 109.3544 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 113.7459 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9945 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9243 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.2752 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 109.5229 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.3544 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.7459 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9945 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9243 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0645 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.8161 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.8161 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.5245 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.5245 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.0385 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7597 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.7597 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9493 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9493 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7534 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.07 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.1247 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2958 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8807 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 122.826 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7534 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.07 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 57.1247 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2958 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8807 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -122.826 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7047 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.3722 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.9344 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.788 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.5445 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.1489 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -61.9645 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 59.703 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 176.3964 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -54.2178 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -177.291 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 62.8156 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 62.0653 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -61.0079 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 179.0986 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -177.8445 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 59.0823 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -60.8112 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.8771 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.5737 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.8771 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5492 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.5737 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -118.5492 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7047 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.788 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.9645 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.3722 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5445 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -59.703 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.9344 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.1489 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -176.3964 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 54.2177 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 177.291 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.8156 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -62.0653 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 61.0079 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -179.0986 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 177.8445 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -59.0823 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 60.8111 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 122.4569 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -116.047 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) -122.4568 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 116.047 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -106.8312 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 12.8446 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 132.1059 calculate D2E/DX2 analytically ! ! D74 D(6,16,23,17) 106.8312 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -12.8446 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -132.1059 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -139.4363 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 99.5945 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -21.446 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 139.4363 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -99.5945 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 21.446 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 -3.192448 0.358809 -0.006058 2 6 0 -3.192453 1.697532 -0.006042 3 6 0 -3.087342 2.322728 -1.377720 4 6 0 -1.781369 1.806225 -2.050524 5 6 0 -1.781364 0.250173 -2.050543 6 6 0 -3.087333 -0.266354 -1.377751 7 1 0 -3.262032 -0.249678 0.891575 8 1 0 -3.262040 2.305998 0.891605 9 1 0 -3.106400 3.415947 -1.343602 10 1 0 -1.716597 2.196731 -3.074091 11 1 0 -1.716589 -0.140308 -3.074119 12 1 0 -3.106385 -1.359573 -1.343659 13 1 0 -0.916628 -0.141589 -1.506625 14 1 0 -0.916636 2.197980 -1.506597 15 6 0 -4.255307 1.804995 -2.254101 16 6 0 -4.255302 0.251392 -2.254119 17 6 0 -6.164216 1.028175 -1.216298 18 1 0 -4.159824 2.215872 -3.266808 19 1 0 -4.159816 -0.159460 -3.266836 20 1 0 -7.223393 1.028175 -1.501042 21 1 0 -6.068038 1.028162 -0.120749 22 8 0 -5.543750 2.172002 -1.768243 23 8 0 -5.543743 -0.115635 -1.768271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 2.876599 2.488971 1.549269 2.482301 2.929045 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 3.277825 3.277825 3.342018 4.528868 4.528868 18 H 3.875176 3.440506 2.174923 2.702629 3.316677 19 H 3.440506 3.875176 3.298517 3.316677 2.702629 20 H 4.351040 4.351040 4.335666 5.524756 5.524756 21 H 2.954691 2.954692 3.484312 4.764971 4.764971 22 O 3.452765 2.976420 2.491821 3.790645 4.234226 23 O 2.976420 3.452766 3.483109 4.234227 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 2.534293 3.886329 3.336622 2.178109 2.696459 16 C 1.549269 3.336622 3.886329 3.487610 3.301776 17 C 3.342017 3.807718 3.807718 3.881739 4.959661 18 H 3.298517 4.917023 4.255178 2.499720 2.450891 19 H 2.174923 4.255178 4.917023 4.194287 3.399721 20 H 4.335666 4.801033 4.801033 4.761919 5.845068 21 H 3.484311 3.245204 3.245204 3.996021 5.387283 22 O 3.483109 4.259743 3.506986 2.769187 4.043879 23 O 2.491821 3.506986 4.259743 4.311966 4.658246 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 3.301776 3.487610 3.936329 3.443824 0.000000 16 C 2.696459 2.178109 3.443824 3.936329 1.553603 17 C 4.959661 3.881739 5.384219 5.384219 2.307470 18 H 3.399722 4.194287 4.378833 3.690113 1.097047 19 H 2.450890 2.499720 3.690112 4.378833 2.212202 20 H 5.845067 4.761919 6.414333 6.414333 3.159127 21 H 5.387283 3.996020 5.461317 5.461317 2.905279 22 O 4.658246 4.311966 5.179904 4.634579 1.425075 23 O 4.043879 2.769187 4.634579 5.179904 2.363243 16 17 18 19 20 16 C 0.000000 17 C 2.307470 0.000000 18 H 2.212202 3.103676 0.000000 19 H 1.097047 3.103676 2.375332 0.000000 20 H 3.159127 1.096784 3.730149 3.730149 0.000000 21 H 2.905279 1.099763 3.866474 3.866474 1.800015 22 O 2.363243 1.413493 2.040312 3.097866 2.049619 23 O 1.425075 1.413493 3.097865 2.040312 2.049619 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669361 1.479911 2 6 0 0.632217 0.669362 1.479911 3 6 0 0.731394 1.294541 0.107783 4 6 0 2.034441 0.778026 -0.570660 5 6 0 2.034441 -0.778026 -0.570660 6 6 0 0.731394 -1.294541 0.107783 7 1 0 0.566518 -1.277838 2.377844 8 1 0 0.566518 1.277838 2.377843 9 1 0 0.712486 2.387760 0.141970 10 1 0 2.094784 1.168519 -1.594503 11 1 0 2.094784 -1.168520 -1.594502 12 1 0 0.712486 -2.387760 0.141971 13 1 0 2.901521 -1.169785 -0.030485 14 1 0 2.901521 1.169784 -0.030485 15 6 0 -0.440355 0.776801 -0.763528 16 6 0 -0.440355 -0.776802 -0.763528 17 6 0 -2.344758 0.000000 0.282534 18 1 0 -0.349254 1.187666 -1.776645 19 1 0 -0.349254 -1.187666 -1.776644 20 1 0 -3.405157 0.000000 0.002377 21 1 0 -2.243839 0.000000 1.377657 22 8 0 -1.726683 1.143818 -0.272104 23 8 0 -1.726683 -1.143818 -0.272104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407745 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194717754673 -1.264909772348 2.796626780714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194717754673 -1.264909772348 2.796626780714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194717754673 -1.264909772348 2.796626780714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194717754673 -1.264909772348 2.796626780714 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.194717899522 1.264910780817 2.796626326845 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 1.194717899522 1.264910780817 2.796626326845 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 1.194717899522 1.264910780817 2.796626326845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.194717899522 1.264910780817 2.796626326845 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382133769583 2.446327969826 0.203679907209 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 1.382133769583 2.446327969826 0.203679907209 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 1.382133769583 2.446327969826 0.203679907209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382133769583 2.446327969826 0.203679907209 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844536344063 1.470255658279 -1.078391973460 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 3.844536344063 1.470255658279 -1.078391973460 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 3.844536344063 1.470255658279 -1.078391973460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844536344063 1.470255658279 -1.078391973460 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.844536144835 -1.470256321353 -1.078391494442 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 C5 Shell 18 SP 3 bf 62 - 65 3.844536144835 -1.470256321353 -1.078391494442 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 C5 Shell 19 SP 1 bf 66 - 69 3.844536144835 -1.470256321353 -1.078391494442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.844536144835 -1.470256321353 -1.078391494442 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.382133480130 -2.446327931667 0.203680797315 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 C6 Shell 22 SP 3 bf 77 - 80 1.382133480130 -2.446327931667 0.203680797315 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 C6 Shell 23 SP 1 bf 81 - 84 1.382133480130 -2.446327931667 0.203680797315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.382133480130 -2.446327931667 0.203680797315 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.070563096072 -2.414763136745 4.493473273772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.070563096072 -2.414763136745 4.493473273772 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.070563337104 2.414764779286 4.493472400610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.070563337104 2.414764779286 4.493472400610 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346404234736 4.512212481941 0.268283979149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346404234736 4.512212481941 0.268283979149 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.958567924009 2.208181291117 -3.013173518442 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 3.958567924009 2.208181291117 -3.013173518442 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.958567523404 -2.208182571815 -3.013172816714 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 3.958567523404 -2.208182571815 -3.013172816714 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346403724780 -4.512212414847 0.268285584985 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 1.346403724780 -4.512212414847 0.268285584985 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483079357879 -2.210572385495 -0.057607961006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.483079357879 -2.210572385495 -0.057607961006 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483079596075 2.210571831841 -0.057608578779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483079596075 2.210571831841 -0.057608578779 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832151005810 1.467942069476 -1.442859748853 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 C15 Shell 42 SP 3 bf 108 - 111 -0.832151005810 1.467942069476 -1.442859748853 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 C15 Shell 43 SP 1 bf 112 - 115 -0.832151005810 1.467942069476 -1.442859748853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832151005810 1.467942069476 -1.442859748853 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832151119470 -1.467942435531 -1.442859370269 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 -0.832151119470 -1.467942435531 -1.442859370269 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 -0.832151119470 -1.467942435531 -1.442859370269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832151119470 -1.467942435531 -1.442859370269 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.430949819293 0.000000075134 0.533912766614 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 C17 Shell 50 SP 3 bf 138 - 141 -4.430949819293 0.000000075134 0.533912766614 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 C17 Shell 51 SP 1 bf 142 - 145 -4.430949819293 0.000000075134 0.533912766614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.430949819293 0.000000075134 0.533912766614 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.659994652136 2.244362545098 -3.357371982346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.659994652136 2.244362545098 -3.357371982346 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.659994343134 -2.244363474760 -3.357371345568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.659994343134 -2.244363474760 -3.357371345568 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.434814793875 0.000000175166 0.004491585952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.434814793875 0.000000175166 0.004491585952 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.240241416550 0.000000109291 2.603394198260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.240241416550 0.000000109291 2.603394198260 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262957647513 2.161503630839 -0.514202466091 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 O22 Shell 62 SP 3 bf 161 - 164 -3.262957647513 2.161503630839 -0.514202466091 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 O22 Shell 63 SP 1 bf 165 - 168 -3.262957647513 2.161503630839 -0.514202466091 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262957647513 2.161503630839 -0.514202466091 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262957887207 -2.161503604073 -0.514202380149 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 O23 Shell 66 SP 3 bf 176 - 179 -3.262957887207 -2.161503604073 -0.514202380149 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 O23 Shell 67 SP 1 bf 180 - 183 -3.262957887207 -2.161503604073 -0.514202380149 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262957887207 -2.161503604073 -0.514202380149 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045435513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709666 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-13 7.74D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.56D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 0.00023 6 3S -0.00009 0.00025 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0.33359 97 10 H 1S 0.53121 98 2S 0.33292 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53454 102 2S 0.33359 103 13 H 1S 0.53092 104 2S 0.32220 105 14 H 1S 0.53092 106 2S 0.32220 107 15 C 1S 1.99261 108 2S 0.69757 109 2PX 0.60433 110 2PY 0.70770 111 2PZ 0.71348 112 3S 0.48196 113 3PX 0.13259 114 3PY 0.23484 115 3PZ 0.25930 116 4XX 0.00636 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01077 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69757 124 2PX 0.60433 125 2PY 0.70770 126 2PZ 0.71348 127 3S 0.48196 128 3PX 0.13259 129 3PY 0.23484 130 3PZ 0.25930 131 4XX 0.00636 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01077 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99195 138 2S 0.70944 139 2PX 0.71835 140 2PY 0.53875 141 2PZ 0.73220 142 3S 0.44128 143 3PX 0.23046 144 3PY 0.10517 145 3PZ 0.24310 146 4XX 0.01302 147 4YY 0.00461 148 4ZZ 0.01384 149 4XY 0.01905 150 4XZ 0.00723 151 4YZ 0.02011 152 18 H 1S 0.53916 153 2S 0.32743 154 19 H 1S 0.53916 155 2S 0.32743 156 20 H 1S 0.54208 157 2S 0.31914 158 21 H 1S 0.54248 159 2S 0.33109 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87743 163 2PY 0.96181 164 2PZ 1.07863 165 3S 1.01988 166 3PX 0.47567 167 3PY 0.56537 168 3PZ 0.63512 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01087 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87743 178 2PY 0.96181 179 2PZ 1.07863 180 3S 1.01988 181 3PX 0.47567 182 3PY 0.56537 183 3PZ 0.63512 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01087 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941685 0.664743 -0.045469 -0.030767 -0.029882 0.360491 2 C 0.664743 4.941686 0.360491 -0.029882 -0.030767 -0.045469 3 C -0.045469 0.360491 5.082367 0.327557 -0.043915 0.008012 4 C -0.030767 -0.029882 0.327557 5.111679 0.351536 -0.043915 5 C -0.029882 -0.030767 -0.043915 0.351536 5.111679 0.327557 6 C 0.360491 -0.045469 0.008012 -0.043915 0.327557 5.082367 7 H 0.367825 -0.047094 0.005446 -0.000116 0.003025 -0.042706 8 H -0.047094 0.367825 -0.042706 0.003025 -0.000116 0.005446 9 H 0.006232 -0.036684 0.369224 -0.036563 0.005288 0.000148 10 H 0.000968 0.005205 -0.036322 0.360617 -0.032472 0.001132 11 H 0.005205 0.000968 0.001132 -0.032472 0.360617 -0.036322 12 H -0.036684 0.006232 0.000148 0.005288 -0.036563 0.369224 13 H -0.004543 0.002200 0.001518 -0.030264 0.367226 -0.025572 14 H 0.002200 -0.004543 -0.025572 0.367226 -0.030264 0.001518 15 C -0.028431 -0.026691 0.343237 -0.033788 -0.016253 -0.048105 16 C -0.026691 -0.028431 -0.048105 -0.016253 -0.033788 0.343237 17 C 0.001176 0.001176 0.000411 -0.000047 -0.000047 0.000411 18 H 0.000872 0.005961 -0.064680 0.000160 0.000491 0.002839 19 H 0.005961 0.000872 0.002839 0.000491 0.000160 -0.064680 20 H 0.000367 0.000367 -0.000444 0.000014 0.000014 -0.000444 21 H 0.001422 0.001422 0.002646 -0.000086 -0.000086 0.002646 22 O -0.000937 0.005344 -0.049857 0.002811 0.000215 0.000024 23 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 7 8 9 10 11 12 1 C 0.367825 -0.047094 0.006232 0.000968 0.005205 -0.036684 2 C -0.047094 0.367825 -0.036684 0.005205 0.000968 0.006232 3 C 0.005446 -0.042706 0.369224 -0.036322 0.001132 0.000148 4 C -0.000116 0.003025 -0.036563 0.360617 -0.032472 0.005288 5 C 0.003025 -0.000116 0.005288 -0.032472 0.360617 -0.036563 6 C -0.042706 0.005446 0.000148 0.001132 -0.036322 0.369224 7 H 0.592198 -0.006756 -0.000137 0.000018 -0.000170 -0.005660 8 H -0.006756 0.592198 -0.005660 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005660 0.606814 -0.001859 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001859 0.605970 -0.008681 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008681 0.605970 -0.001859 12 H -0.005660 -0.000137 0.000001 -0.000157 -0.001859 0.606814 13 H 0.000506 -0.000009 -0.000133 0.004278 -0.036780 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036780 0.004278 -0.000133 15 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005481 16 C 0.002309 0.000063 0.005481 0.001435 -0.005205 -0.037270 17 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 18 H 0.000019 -0.000173 -0.003933 0.006535 -0.000441 -0.000193 19 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003933 20 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 21 H 0.000312 0.000312 0.000090 -0.000003 -0.000003 0.000090 22 O -0.000027 0.000133 0.000431 0.000069 0.000001 -0.000065 23 O 0.000133 -0.000027 -0.000065 0.000001 0.000069 0.000431 13 14 15 16 17 18 1 C -0.004543 0.002200 -0.028431 -0.026691 0.001176 0.000872 2 C 0.002200 -0.004543 -0.026691 -0.028431 0.001176 0.005961 3 C 0.001518 -0.025572 0.343237 -0.048105 0.000411 -0.064680 4 C -0.030264 0.367226 -0.033788 -0.016253 -0.000047 0.000160 5 C 0.367226 -0.030264 -0.016253 -0.033788 -0.000047 0.000491 6 C -0.025572 0.001518 -0.048105 0.343237 0.000411 0.002839 7 H 0.000506 -0.000009 0.000063 0.002309 -0.000082 0.000019 8 H -0.000009 0.000506 0.002309 0.000063 -0.000082 -0.000173 9 H -0.000133 -0.002562 -0.037270 0.005481 -0.000365 -0.003933 10 H 0.004278 -0.036780 -0.005205 0.001435 -0.000008 0.006535 11 H -0.036780 0.004278 0.001435 -0.005205 -0.000008 -0.000441 12 H -0.002562 -0.000133 0.005481 -0.037270 -0.000365 -0.000193 13 H 0.583372 -0.009859 0.000220 0.003783 0.000002 0.000020 14 H -0.009859 0.583372 0.003783 0.000220 0.000002 -0.000230 15 C 0.000220 0.003783 4.892597 0.331146 -0.059580 0.365727 16 C 0.003783 0.000220 0.331146 4.892597 -0.059580 -0.034816 17 C 0.000002 0.000002 -0.059580 -0.059580 4.639501 0.006306 18 H 0.000020 -0.000230 0.365727 -0.034816 0.006306 0.627313 19 H -0.000230 0.000020 -0.034816 0.365727 0.006306 -0.005574 20 H 0.000000 0.000000 0.003248 0.003248 0.364974 0.000261 21 H 0.000001 0.000001 0.001240 0.001240 0.358842 -0.000527 22 O 0.000001 -0.000061 0.246268 -0.036354 0.264806 -0.041642 23 O -0.000061 0.000001 -0.036354 0.246268 0.264806 0.002297 19 20 21 22 23 1 C 0.005961 0.000367 0.001422 -0.000937 0.005344 2 C 0.000872 0.000367 0.001422 0.005344 -0.000937 3 C 0.002839 -0.000444 0.002646 -0.049857 0.000024 4 C 0.000491 0.000014 -0.000086 0.002811 0.000215 5 C 0.000160 0.000014 -0.000086 0.000215 0.002811 6 C -0.064680 -0.000444 0.002646 0.000024 -0.049857 7 H -0.000173 -0.000003 0.000312 -0.000027 0.000133 8 H 0.000019 -0.000003 0.000312 0.000133 -0.000027 9 H -0.000193 -0.000004 0.000090 0.000431 -0.000065 10 H -0.000441 0.000000 -0.000003 0.000069 0.000001 11 H 0.006535 0.000000 -0.000003 0.000001 0.000069 12 H -0.003933 -0.000004 0.000090 -0.000065 0.000431 13 H -0.000230 0.000000 0.000001 0.000001 -0.000061 14 H 0.000020 0.000000 0.000001 -0.000061 0.000001 15 C -0.034816 0.003248 0.001240 0.246268 -0.036354 16 C 0.365727 0.003248 0.001240 -0.036354 0.246268 17 C 0.006306 0.364974 0.358842 0.264806 0.264806 18 H -0.005574 0.000261 -0.000527 -0.041642 0.002297 19 H 0.627313 0.000261 -0.000527 0.002297 -0.041642 20 H 0.000261 0.627443 -0.069900 -0.034086 -0.034086 21 H -0.000527 -0.069900 0.673693 -0.049628 -0.049628 22 O 0.002297 -0.034086 -0.049628 8.247657 -0.048659 23 O -0.041642 -0.034086 -0.049628 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.135869 11 H 0.135869 12 H 0.131875 13 H 0.146886 14 H 0.146886 15 C 0.129740 16 C 0.129740 17 C 0.211445 18 H 0.133409 19 H 0.133409 20 H 0.138778 21 H 0.126430 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C 0.017084 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.263149 16 C 0.263149 17 C 0.476653 22 O -0.508741 23 O -0.508741 APT charges: 1 1 C -0.035092 2 C -0.035092 3 C 0.049114 4 C 0.091028 5 C 0.091028 6 C 0.049114 7 H 0.011825 8 H 0.011825 9 H -0.043167 10 H -0.042338 11 H -0.042339 12 H -0.043167 13 H -0.040314 14 H -0.040314 15 C 0.434877 16 C 0.434877 17 C 0.839649 18 H -0.070863 19 H -0.070863 20 H -0.080076 21 H -0.093142 22 O -0.688284 23 O -0.688284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C -0.023267 3 C 0.005947 4 C 0.008375 5 C 0.008375 6 C 0.005947 15 C 0.364014 16 C 0.364014 17 C 0.666431 22 O -0.688284 23 O -0.688284 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= -1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= -1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= 6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= -5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7647 YYYY= -445.5929 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= -5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= 0.8291 ZZXY= 0.0000 N-N= 6.749045435513D+02 E-N=-2.515049593859D+03 KE= 4.960199778553D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270333 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455010 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349254 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567408 35 O -0.344946 1.573799 36 O -0.325559 2.237710 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733312 42 V 0.017482 1.384875 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647619 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462358 53 V 0.184123 1.231080 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718755 57 V 0.211622 1.643910 58 V 0.224696 1.678504 59 V 0.228391 1.345015 60 V 0.238389 2.263404 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091655 67 V 0.414575 2.299324 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955583 71 V 0.535600 1.883985 72 V 0.540819 2.627144 73 V 0.559943 2.118046 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483030 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521625 94 V 0.856011 2.397087 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396595 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503824 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195567 2.770001 113 V 1.215969 2.252910 114 V 1.272024 2.385702 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645318 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007395 127 V 1.707829 2.953053 128 V 1.712524 3.023338 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052984 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446628 141 V 2.013133 3.953231 142 V 2.026592 3.614358 143 V 2.043107 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626168 149 V 2.218622 3.816833 150 V 2.222319 3.630803 151 V 2.245380 3.723316 152 V 2.250909 3.950036 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520626 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511188 186 V 4.564728 10.565213 187 V 4.570094 10.684304 188 V 4.723809 11.154758 189 V 4.981159 11.892818 Total kinetic energy from orbitals= 4.960199778553D+02 Exact polarizability: 91.665 0.000 87.260 -4.525 0.000 85.070 Approx polarizability: 121.206 0.000 141.878 -5.898 0.000 125.784 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 --- -6.3542 -0.0007 -0.0002 0.0008 9.0334 9.5556 Low frequencies --- 81.9683 179.5492 221.6271 Diagonal vibrational polarizability: 11.8488507 3.6618426 7.4779491 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 -- 81.9682 179.5446 221.6267 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1774 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 2 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 6 0.00 0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 6 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 7 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 8 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 9 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 10 1 0.10 0.22 0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 11 1 -0.10 0.22 -0.17 0.06 0.00 0.05 0.38 -0.17 0.22 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 14 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 15 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 17 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 18 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 0.06 0.03 19 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 20 1 0.00 0.06 0.00 0.09 0.00 0.63 0.00 -0.01 0.00 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 23 8 0.04 0.03 0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.0697 340.7751 349.3911 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8867 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 6 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 7 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 8 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 9 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 18 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 21 1 0.25 0.00 -0.06 0.00 0.03 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.19 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3498 482.7962 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 6 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 7 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 8 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 9 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 10 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 20 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3673 652.8370 734.0047 Red. masses -- 5.7701 4.1350 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7826 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 2 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 3 6 0.02 0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 -0.12 0.04 0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 5 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 6 6 0.02 -0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 7 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 0.66 0.03 0.05 8 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 9 1 0.06 0.30 0.04 0.13 0.06 0.16 -0.01 0.03 0.01 10 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.04 0.03 0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 12 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 13 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 15 6 0.08 0.05 0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 16 6 0.08 -0.05 0.19 -0.06 0.09 0.06 0.04 0.01 0.05 17 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 18 1 0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 19 1 0.07 0.17 0.10 0.00 0.05 0.08 0.02 0.05 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 21 1 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 22 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.4182 791.7272 812.5402 Red. masses -- 7.1326 2.1546 4.8456 Frc consts -- 2.3288 0.7957 1.8849 IR Inten -- 3.8426 4.4235 6.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 2 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 3 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 4 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 6 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 7 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 8 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 9 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 10 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 12 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 13 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.04 -0.18 14 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.04 0.18 15 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 17 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 19 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 20 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 21 1 0.41 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.6818 859.3616 865.8359 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1385 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 0.02 0.04 0.13 0.04 0.00 0.00 2 6 0.00 0.01 0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 3 6 -0.03 0.12 0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 4 6 0.02 0.09 -0.11 -0.03 0.05 0.01 0.10 0.13 0.00 5 6 0.02 -0.09 -0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 6 6 -0.03 -0.12 0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 7 1 -0.04 0.02 0.12 0.12 0.30 0.32 -0.19 0.03 0.01 8 1 -0.04 -0.02 0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 9 1 -0.08 0.12 0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 10 1 0.37 0.35 0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.37 -0.35 0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 12 1 -0.08 -0.12 0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 13 1 -0.04 0.24 0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.04 -0.24 0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 15 6 0.00 0.06 -0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 16 6 0.00 -0.06 -0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 17 6 0.00 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.02 18 1 -0.05 0.13 -0.05 0.15 0.23 0.26 0.03 -0.17 0.00 19 1 -0.05 -0.13 -0.05 -0.15 0.23 -0.26 0.03 0.17 0.00 20 1 0.00 0.00 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 21 1 -0.05 0.00 0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 22 8 0.00 -0.03 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 23 8 0.00 0.03 0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2444 959.7183 971.4267 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2027 0.0118 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 6 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 7 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 8 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 9 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 10 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 11 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 13 1 -0.09 0.10 0.15 0.00 -0.01 -0.06 0.06 0.02 -0.05 14 1 0.09 0.10 -0.15 0.00 0.01 -0.06 -0.06 0.02 0.05 15 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 17 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.6345 999.5681 1003.2218 Red. masses -- 3.1249 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8228 10.0763 3.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 3 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 5 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 6 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 7 1 0.08 0.05 0.11 0.07 -0.04 0.00 0.10 0.17 0.26 8 1 -0.08 0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 9 1 0.17 0.05 0.12 -0.17 0.00 -0.14 -0.33 0.07 0.27 10 1 -0.25 0.02 0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 11 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 12 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 0.33 0.07 -0.27 13 1 -0.14 -0.01 0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 14 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 15 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 16 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 17 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 18 1 -0.39 -0.01 0.00 0.27 -0.19 -0.12 0.13 -0.05 0.01 19 1 0.39 -0.01 0.00 0.27 0.19 -0.12 -0.13 -0.05 -0.01 20 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.12 0.00 21 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 22 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 23 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 25 26 27 A A A Frequencies -- 1035.0133 1050.6949 1055.9100 Red. masses -- 3.8636 2.7541 2.4283 Frc consts -- 2.4385 1.7914 1.5952 IR Inten -- 0.6982 6.8673 9.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.03 -0.04 -0.12 4 6 -0.14 -0.03 0.01 -0.06 0.14 0.04 -0.04 0.15 0.03 5 6 0.14 -0.03 -0.01 -0.06 -0.14 0.04 -0.04 -0.15 0.03 6 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.03 0.04 -0.12 7 1 -0.04 -0.18 0.01 0.14 0.02 0.02 0.04 -0.26 -0.10 8 1 0.04 -0.18 -0.01 0.14 -0.02 0.02 0.04 0.26 -0.10 9 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.05 0.04 -0.02 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.05 -0.04 -0.02 12 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 13 1 0.25 0.01 -0.15 0.05 0.06 0.01 -0.21 -0.45 0.08 14 1 -0.25 0.01 0.15 0.05 -0.06 0.01 -0.21 0.45 0.08 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 17 6 0.00 -0.02 0.00 0.05 0.00 -0.05 0.01 0.00 0.00 18 1 0.11 -0.27 0.04 -0.20 -0.35 -0.13 -0.01 0.22 0.09 19 1 -0.11 -0.27 -0.04 -0.20 0.35 -0.13 -0.01 -0.22 0.09 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.05 0.00 0.01 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.5530 1114.8166 1140.4736 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1414 IR Inten -- 18.1021 0.1952 165.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.01 -0.03 0.01 0.01 0.00 0.00 3 6 -0.06 -0.02 0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 5 6 0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 6 6 0.06 -0.02 -0.01 0.03 0.01 0.11 -0.03 0.00 0.00 7 1 0.02 0.07 0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 8 1 -0.02 0.07 -0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 9 1 -0.25 -0.02 -0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 10 1 0.01 -0.05 -0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 11 1 -0.01 -0.05 0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 12 1 0.25 -0.02 0.03 0.17 0.02 0.44 0.23 0.00 0.19 13 1 0.05 0.04 -0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 14 1 -0.05 0.04 0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 15 6 0.37 0.03 -0.19 0.02 0.03 0.05 -0.10 0.05 0.03 16 6 -0.37 0.03 0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 17 6 0.00 0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 18 1 0.23 0.23 -0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 19 1 -0.23 0.23 0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 20 1 0.00 -0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 21 1 0.00 -0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 22 8 -0.18 -0.08 0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 23 8 0.18 -0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8553 1175.9340 1195.8416 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5596 14.4956 112.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 5 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 6 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 7 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 8 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 9 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 10 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 12 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 13 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 15 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 16 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 18 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 19 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 20 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 21 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 0.01 0.01 -0.01 -0.05 0.01 -0.02 -0.09 -0.01 0.03 23 8 0.01 -0.01 -0.01 -0.05 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2138 1222.9839 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 5 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 6 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 8 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 9 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 11 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 12 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 14 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 15 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 19 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 20 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8955 1284.1465 1326.5941 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 3 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 6 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 7 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 1 -0.14 -0.06 0.22 0.39 0.02 -0.26 0.20 0.02 -0.13 10 1 -0.15 0.10 0.06 -0.17 0.41 0.09 0.13 -0.18 -0.06 11 1 -0.15 -0.10 0.06 0.17 0.41 -0.09 -0.13 -0.18 0.06 12 1 -0.14 0.06 0.22 -0.39 0.02 0.26 -0.20 0.02 0.13 13 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 15 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2133 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5590 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 5 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 6 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 7 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 8 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 9 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 10 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 12 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 13 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 14 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.32 0.11 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 16 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 19 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 20 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 21 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.0802 1377.1989 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1214 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 3 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 4 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 5 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 6 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 7 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 8 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 9 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 10 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 11 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 12 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 13 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 14 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 15 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 16 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 19 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 20 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.8696 1457.1480 1517.7385 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 5 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 6 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 7 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 8 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 9 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 10 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 12 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 13 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 15 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 16 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 19 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 20 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 21 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8252 1580.7919 1693.7965 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6099 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 9 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 12 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 19 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 20 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3016.8921 3042.4955 3046.0696 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8889 IR Inten -- 105.8189 1.1208 32.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 -0.02 -0.17 0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.02 -0.17 -0.46 0.02 -0.15 -0.42 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.00 0.00 0.13 -0.06 0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 -0.14 -0.06 -0.10 15 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 16 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.03 0.04 0.18 -0.44 -0.03 -0.19 0.47 19 1 0.00 -0.01 -0.03 -0.04 0.18 0.44 0.03 -0.19 -0.47 20 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9768 3061.8559 3075.5464 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8999 102.6909 88.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 10 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 11 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 13 1 -0.17 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 14 1 -0.17 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 18 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.13 19 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.13 20 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 21 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6886 3098.6386 3100.2318 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3273 68.4461 10.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 8 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 11 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 12 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 14 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3113.4280 3185.4093 3207.5611 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4533 7.6575 26.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 8 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.341321552.794031703.86823 X 0.99968 0.00000 -0.02521 Y 0.00000 1.00000 0.00000 Z 0.02521 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50084 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.32 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.89 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.63 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150690D-76 -76.821914 -176.888994 Total V=0 0.148160D+16 15.170730 34.931896 Vib (Bot) 0.373315D-90 -90.427925 -208.217992 Vib (Bot) 1 0.251171D+01 0.399969 0.920962 Vib (Bot) 2 0.111884D+01 0.048769 0.112296 Vib (Bot) 3 0.891898D+00 -0.049685 -0.114403 Vib (Bot) 4 0.885587D+00 -0.052769 -0.121504 Vib (Bot) 5 0.544623D+00 -0.263904 -0.607661 Vib (Bot) 6 0.528269D+00 -0.277145 -0.638150 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835182 Vib (Bot) 8 0.345581D+00 -0.461450 -1.062529 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367045D+02 1.564719 3.602899 Vib (V=0) 1 0.306099D+01 0.485862 1.118738 Vib (V=0) 2 0.172548D+01 0.236911 0.545508 Vib (V=0) 3 0.152249D+01 0.182554 0.420346 Vib (V=0) 4 0.151699D+01 0.180982 0.416727 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000258 0.000001219 0.000000298 2 6 -0.000000257 -0.000001226 0.000000301 3 6 -0.000001209 0.000000042 0.000000934 4 6 -0.000001558 -0.000003328 0.000000900 5 6 -0.000001558 0.000003324 0.000000902 6 6 -0.000001207 -0.000000040 0.000000935 7 1 -0.000001000 0.000000048 -0.000000867 8 1 -0.000001000 -0.000000046 -0.000000866 9 1 0.000000221 0.000000895 0.000000314 10 1 0.000000861 -0.000000029 0.000000619 11 1 0.000000862 0.000000028 0.000000620 12 1 0.000000223 -0.000000893 0.000000316 13 1 0.000000439 0.000000661 0.000001169 14 1 0.000000440 -0.000000661 0.000001169 15 6 0.000002921 -0.000004661 -0.000004002 16 6 0.000002952 0.000004667 -0.000004000 17 6 0.000002646 0.000000007 -0.000001951 18 1 0.000001571 0.000000678 -0.000000267 19 1 0.000001562 -0.000000673 -0.000000266 20 1 0.000000465 -0.000000001 -0.000000940 21 1 -0.000001976 0.000000001 -0.000003876 22 8 -0.000002564 -0.000001348 0.000004278 23 8 -0.000002575 0.000001335 0.000004280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004667 RMS 0.000001831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003454 RMS 0.000000767 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35091 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00002 -0.00002 2.94050 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R14 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R18 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R19 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R20 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R21 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R22 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R23 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R24 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R25 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A3 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A6 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A16 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A17 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A21 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A32 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A33 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A34 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A35 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A36 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.92099 0.00000 0.00000 -0.00001 -0.00001 1.92097 A44 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A45 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A46 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A47 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A48 1.88563 0.00000 0.00000 0.00002 0.00002 1.88564 A49 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A50 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D22 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D25 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 0.00000 -0.00002 -0.00002 1.03116 D34 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D37 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D38 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D41 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D42 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D49 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D51 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D52 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00000 0.00002 0.00002 -1.03116 D61 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D68 -2.13728 0.00000 0.00000 0.00003 0.00003 -2.13724 D69 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86456 0.00000 0.00000 -0.00007 -0.00007 -1.86462 D72 0.22418 0.00000 0.00000 -0.00008 -0.00008 0.22410 D73 2.30568 0.00000 0.00000 -0.00006 -0.00006 2.30563 D74 1.86456 0.00000 0.00000 0.00007 0.00007 1.86462 D75 -0.22418 0.00000 0.00000 0.00008 0.00008 -0.22410 D76 -2.30568 0.00000 0.00000 0.00006 0.00006 -2.30563 D77 -2.43362 0.00000 0.00000 0.00012 0.00012 -2.43351 D78 1.73825 0.00000 0.00000 0.00013 0.00013 1.73839 D79 -0.37430 0.00000 0.00000 0.00013 0.00013 -0.37417 D80 2.43362 0.00000 0.00000 -0.00012 -0.00012 2.43351 D81 -1.73825 0.00000 0.00000 -0.00013 -0.00013 -1.73839 D82 0.37430 0.00000 0.00000 -0.00013 -0.00013 0.37417 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.610681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5536 -DE/DX = 0.0 ! ! R18 R(15,18) 1.097 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4251 -DE/DX = 0.0 ! ! R20 R(16,19) 1.097 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0998 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5385 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2247 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8438 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.981 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8438 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.981 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5385 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2247 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7839 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5229 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.3544 -DE/DX = 0.0 ! ! A33 A(3,15,22) 113.7459 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9945 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9243 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2752 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5229 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7459 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9945 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0645 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8161 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8161 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5245 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5245 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0385 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2958 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2958 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9344 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1489 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.703 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 176.3964 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -54.2178 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -177.291 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -61.0079 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0986 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -60.8112 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8771 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5737 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.703 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -176.3964 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 54.2177 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.291 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0079 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0986 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8111 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 122.4569 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.047 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) -122.4568 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.047 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -106.8312 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8446 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1059 -DE/DX = 0.0 ! ! D74 D(6,16,23,17) 106.8312 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8446 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1059 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4363 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5945 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.446 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4363 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5945 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 16:05:50 2018.