Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025798/Gau-15867.inp" -scrdir="/home/scan-user-1/run/10025798/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15868. 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 7-Feb-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3576616.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- exo guess TS PM6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02349 -0.70255 -0.70293 C 1.09457 -1.35484 0.10039 C 1.09389 1.35486 0.10175 C 2.02319 0.70382 -0.7022 H 2.61821 -1.24708 -1.42942 H 2.61769 1.24938 -1.42809 C 0.70319 -0.77126 1.43405 H -0.28829 -1.16139 1.74026 H 1.42165 -1.1434 2.19411 C 0.703 0.76969 1.43488 H -0.28844 1.15925 1.74193 H 1.42165 1.14116 2.1951 H 0.93434 2.42876 0.00956 H 0.9354 -2.42868 0.00697 C -0.62827 0.70076 -0.99605 H -0.368 1.41721 -1.75183 C -0.62823 -0.70003 -0.99663 H -0.36799 -1.41594 -1.75292 O -1.69694 -1.16503 -0.19886 O -1.6973 1.16505 -0.19825 C -2.36146 -0.00024 0.35886 H -3.40321 -0.0003 0.0113 H -2.21919 -0.00052 1.44716 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1448 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1445 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.272 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.2715 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9459 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1561 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1442 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.1943 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.6874 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.6177 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 114.8006 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 97.2255 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0302 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.1871 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.6876 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 95.6189 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 114.7996 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 97.2432 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.0315 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9439 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1453 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1565 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.8974 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.9345 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8074 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.7676 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.5885 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.5685 calculate D2E/DX2 analytically ! ! A25 A(7,8,23) 123.0002 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8096 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.9032 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.9299 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.5888 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.5665 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.7656 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 123.0114 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8299 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7706 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.6151 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8473 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2118 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2068 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7645 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8227 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 102.6134 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8548 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2068 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.213 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4017 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4001 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6749 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2066 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7389 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2059 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7403 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8982 calculate D2E/DX2 analytically ! ! A53 A(8,23,11) 61.4292 calculate D2E/DX2 analytically ! ! A54 A(8,23,21) 103.7809 calculate D2E/DX2 analytically ! ! A55 A(11,23,21) 103.8108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.2758 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.2663 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.4633 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 154.658 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.7999 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.6029 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0049 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.1727 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.1657 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5088 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.6003 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.598 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.6629 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.228 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.5737 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.6765 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.5674 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.2343 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -58.2519 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 75.2974 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -173.446 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.2063 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -163.2443 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -51.9878 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.6228 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -46.8279 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 64.4287 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.2894 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -154.6472 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.2751 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.7884 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.4697 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.5938 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.623 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.54 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.571 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.5693 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.6523 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.2367 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 67.2199 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.6971 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.5862 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -75.2677 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 58.278 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 173.4753 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 163.2779 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.1765 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 52.0208 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 46.8583 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.5961 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -64.3988 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,23) -98.6763 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,23) 145.0614 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,23) 26.5168 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) 0.0149 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.5531 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.2445 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.5141 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 0.0242 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.2266 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.28 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.1818 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 0.0206 calculate D2E/DX2 analytically ! ! D65 D(7,8,23,11) -29.1033 calculate D2E/DX2 analytically ! ! D66 D(7,8,23,21) 69.3098 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,23) 98.6341 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,23) -26.566 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,23) -145.1071 calculate D2E/DX2 analytically ! ! D70 D(10,11,23,8) 29.1258 calculate D2E/DX2 analytically ! ! D71 D(10,11,23,21) -69.2375 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0148 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -103.5148 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) 110.7438 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 103.4975 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0025 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -145.7438 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) -110.7785 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 145.7215 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0198 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) -112.0962 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 155.311 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 2.0557 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) 112.1199 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -2.0243 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -155.2956 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 3.2215 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 119.444 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -113.8929 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -3.2333 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -119.4562 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 113.8803 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,8) 26.1461 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,11) 89.6084 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,8) -89.6428 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,11) -26.1805 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,8) 148.2516 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,11) -148.2861 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023488 -0.702547 -0.702933 2 6 0 1.094566 -1.354838 0.100388 3 6 0 1.093886 1.354858 0.101751 4 6 0 2.023190 0.703824 -0.702201 5 1 0 2.618205 -1.247084 -1.429419 6 1 0 2.617694 1.249384 -1.428087 7 6 0 0.703185 -0.771263 1.434054 8 1 0 -0.288293 -1.161392 1.740263 9 1 0 1.421647 -1.143401 2.194114 10 6 0 0.702996 0.769694 1.434883 11 1 0 -0.288436 1.159251 1.741926 12 1 0 1.421654 1.141155 2.195099 13 1 0 0.934342 2.428758 0.009557 14 1 0 0.935398 -2.428681 0.006967 15 6 0 -0.628269 0.700760 -0.996051 16 1 0 -0.367998 1.417213 -1.751825 17 6 0 -0.628234 -0.700028 -0.996633 18 1 0 -0.367993 -1.415939 -1.752918 19 8 0 -1.696944 -1.165028 -0.198860 20 8 0 -1.697297 1.165052 -0.198247 21 6 0 -2.361458 -0.000236 0.358860 22 1 0 -3.403206 -0.000295 0.011297 23 1 0 -2.219190 -0.000516 1.447164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390577 0.000000 3 C 2.396788 2.709696 0.000000 4 C 1.406371 2.396786 1.390608 0.000000 5 H 1.085353 2.161804 3.382031 2.165394 0.000000 6 H 2.165402 3.382030 2.161833 1.085348 2.496468 7 C 2.512894 1.507449 2.539305 2.912367 3.477526 8 H 3.394713 2.153813 3.305549 3.845467 4.301390 9 H 2.991562 2.129642 3.275165 3.487511 3.817393 10 C 2.912293 2.539260 1.507466 2.512843 3.992448 11 H 3.845597 3.305750 2.153892 3.394817 4.929142 12 H 3.487124 3.274871 2.129602 2.991229 4.502505 13 H 3.391010 3.788076 1.089594 2.160460 4.291604 14 H 2.160425 1.089587 3.788043 3.390988 2.508230 15 C 3.014466 2.897554 2.144489 2.667694 3.810708 16 H 3.363445 3.640612 2.361512 2.707104 4.014951 17 C 2.667938 2.144824 2.897361 3.014555 3.320533 18 H 2.707504 2.361685 3.640632 3.363801 3.008412 19 O 3.782802 2.813913 3.772125 4.193490 4.487930 20 O 4.193671 3.772735 2.813668 3.782687 5.094874 21 C 4.566004 3.721002 3.720455 4.565817 5.435956 22 H 5.518359 4.698157 4.697708 5.518210 6.315658 23 H 4.807919 3.824784 3.824088 4.807666 5.764465 6 7 8 9 10 6 H 0.000000 7 C 3.992519 0.000000 8 H 4.929000 1.108600 0.000000 9 H 4.502920 1.110120 1.769237 0.000000 10 C 3.477466 1.540957 2.192032 2.180097 0.000000 11 H 4.301476 2.192027 2.320644 2.903629 1.108588 12 H 3.817028 2.180076 2.903880 2.284556 1.110127 13 H 2.508270 3.510379 4.168856 4.215457 2.199447 14 H 4.291580 2.199440 2.471387 2.583020 3.510350 15 C 3.320229 3.137679 3.327252 4.216662 2.772446 16 H 3.007878 4.010821 4.341686 5.032893 3.423655 17 C 3.810828 2.772362 2.796250 3.818306 3.137599 18 H 4.015444 3.423422 3.503350 4.342367 4.010746 19 O 5.094751 2.929518 2.396771 3.930954 3.488836 20 O 4.487624 3.489418 3.339978 4.558526 2.929988 21 C 5.435686 3.338048 2.748558 4.357392 3.337888 22 H 6.315438 4.413737 3.747019 5.417618 4.413658 23 H 5.764093 3.022333 2.271982 3.888421 3.022010 11 12 13 14 15 11 H 0.000000 12 H 1.769209 0.000000 13 H 2.471424 2.583019 0.000000 14 H 4.169066 4.215222 4.857440 0.000000 15 C 2.796823 3.818320 2.537514 3.639299 0.000000 16 H 3.504165 4.342496 2.412836 4.425279 1.073425 17 C 3.327474 4.216533 3.639143 2.537794 1.400788 18 H 4.341874 5.032733 4.425391 2.412814 2.262964 19 O 3.339584 4.557979 4.458969 2.927184 2.293195 20 O 2.397748 3.931480 2.926715 4.459609 1.412402 21 C 2.748582 4.357348 4.109054 4.109797 2.308923 22 H 3.747188 5.417672 4.971381 4.971978 3.034222 23 H 2.271509 3.888260 4.232358 4.233388 2.998686 16 17 18 19 20 16 H 0.000000 17 C 2.262907 0.000000 18 H 2.833152 1.073416 0.000000 19 O 3.293291 1.412377 2.060137 0.000000 20 O 2.060152 2.293216 3.293261 2.330080 0.000000 21 C 3.230795 2.308925 3.230747 1.452367 1.452368 22 H 3.785554 3.034142 3.785369 2.076559 2.076552 23 H 3.958585 2.998767 3.958646 2.082840 2.082858 21 22 23 21 C 0.000000 22 H 1.098198 0.000000 23 H 1.097564 1.861077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023488 -0.702547 -0.702933 2 6 0 1.094566 -1.354838 0.100388 3 6 0 1.093886 1.354858 0.101751 4 6 0 2.023190 0.703824 -0.702201 5 1 0 2.618205 -1.247084 -1.429419 6 1 0 2.617694 1.249384 -1.428087 7 6 0 0.703185 -0.771263 1.434054 8 1 0 -0.288293 -1.161392 1.740263 9 1 0 1.421647 -1.143401 2.194114 10 6 0 0.702996 0.769694 1.434883 11 1 0 -0.288436 1.159251 1.741926 12 1 0 1.421654 1.141155 2.195099 13 1 0 0.934342 2.428758 0.009557 14 1 0 0.935398 -2.428681 0.006967 15 6 0 -0.628269 0.700760 -0.996051 16 1 0 -0.367998 1.417213 -1.751825 17 6 0 -0.628234 -0.700028 -0.996633 18 1 0 -0.367993 -1.415939 -1.752918 19 8 0 -1.696944 -1.165028 -0.198860 20 8 0 -1.697297 1.165052 -0.198247 21 6 0 -2.361458 -0.000236 0.358860 22 1 0 -3.403206 -0.000295 0.011297 23 1 0 -2.219190 -0.000516 1.447164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999807 1.0978535 1.0232301 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 660.4953143573 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= 8.06D-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) = -500.481831756 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 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= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -- -19.17043 -19.17042 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18030 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58711 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38586 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11394 Alpha virt. eigenvalues -- 0.12100 0.12597 0.13278 0.14450 0.14640 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22873 0.23539 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47597 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55282 0.56181 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80107 0.80767 0.81613 0.83406 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85700 0.88178 0.88269 Alpha virt. eigenvalues -- 0.88865 0.89394 0.89601 0.91397 0.92474 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00790 1.01488 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09771 1.09868 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28180 1.29238 Alpha virt. eigenvalues -- 1.37845 1.37950 1.42828 1.44443 1.45115 Alpha virt. eigenvalues -- 1.48260 1.50276 1.51876 1.53107 1.62204 Alpha virt. eigenvalues -- 1.64701 1.66560 1.71380 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85595 1.86284 1.89943 Alpha virt. eigenvalues -- 1.91557 1.93143 1.96923 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00531 2.02761 2.03244 2.05743 2.10424 Alpha virt. eigenvalues -- 2.12864 2.15867 2.16390 2.21797 2.24010 Alpha virt. eigenvalues -- 2.25822 2.27018 2.30442 2.31424 2.32076 Alpha virt. eigenvalues -- 2.38544 2.40987 2.41152 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48419 2.52550 2.54761 2.59566 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69859 2.70414 2.73703 Alpha virt. eigenvalues -- 2.75658 2.83406 2.84924 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11860 3.14247 4.01459 4.14543 4.14964 Alpha virt. eigenvalues -- 4.25173 4.27632 4.37381 4.41240 4.46797 Alpha virt. eigenvalues -- 4.51207 4.67788 4.94101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926587 0.511535 -0.044474 0.551085 0.368705 -0.050673 2 C 0.511535 5.029623 -0.023865 -0.044480 -0.053720 0.006255 3 C -0.044474 -0.023865 5.029708 0.511446 0.006256 -0.053720 4 C 0.551085 -0.044480 0.511446 4.926769 -0.050680 0.368706 5 H 0.368705 -0.053720 0.006256 -0.050680 0.622261 -0.007452 6 H -0.050673 0.006255 -0.053720 0.368706 -0.007452 0.622255 7 C -0.021561 0.375311 -0.035355 -0.030725 0.005457 -0.000187 8 H 0.003915 -0.034009 0.001750 0.000944 -0.000192 0.000016 9 H -0.006106 -0.038341 0.002050 0.002111 -0.000043 0.000006 10 C -0.030726 -0.035366 0.375292 -0.021553 -0.000188 0.005457 11 H 0.000944 0.001753 -0.034004 0.003917 0.000016 -0.000192 12 H 0.002114 0.002047 -0.038343 -0.006113 0.000006 -0.000043 13 H 0.007152 0.000206 0.363141 -0.041432 -0.000136 -0.007466 14 H -0.041435 0.363141 0.000206 0.007152 -0.007467 -0.000136 15 C -0.033004 -0.011943 0.159041 -0.034503 -0.000001 0.001181 16 H 0.002519 0.001795 -0.031323 -0.006346 0.000003 0.000554 17 C -0.034438 0.158987 -0.011945 -0.033019 0.001182 -0.000002 18 H -0.006348 -0.031297 0.001795 0.002520 0.000552 0.000003 19 O 0.001070 -0.021063 -0.000633 0.000994 -0.000032 0.000002 20 O 0.000993 -0.000628 -0.021079 0.001072 0.000002 -0.000032 21 C -0.000147 0.000317 0.000315 -0.000147 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000069 0.000905 0.000907 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.021561 0.003915 -0.006106 -0.030726 0.000944 0.002114 2 C 0.375311 -0.034009 -0.038341 -0.035366 0.001753 0.002047 3 C -0.035355 0.001750 0.002050 0.375292 -0.034004 -0.038343 4 C -0.030725 0.000944 0.002111 -0.021553 0.003917 -0.006113 5 H 0.005457 -0.000192 -0.000043 -0.000188 0.000016 0.000006 6 H -0.000187 0.000016 0.000006 0.005457 -0.000192 -0.000043 7 C 5.061532 0.352010 0.372522 0.339173 -0.030482 -0.032917 8 H 0.352010 0.608658 -0.040769 -0.030474 -0.014022 0.004663 9 H 0.372522 -0.040769 0.604310 -0.032919 0.004661 -0.013180 10 C 0.339173 -0.030474 -0.032919 5.061496 0.352021 0.372524 11 H -0.030482 -0.014022 0.004661 0.352021 0.608699 -0.040771 12 H -0.032917 0.004663 -0.013180 0.372524 -0.040771 0.604309 13 H 0.005443 -0.000175 -0.000125 -0.050004 -0.000702 -0.000810 14 H -0.050009 -0.000700 -0.000810 0.005444 -0.000175 -0.000125 15 C -0.018623 0.001399 0.000377 -0.009649 -0.012447 0.002673 16 H 0.000292 -0.000069 0.000006 0.001369 0.000686 -0.000098 17 C -0.009638 -0.012470 0.002672 -0.018632 0.001398 0.000377 18 H 0.001365 0.000687 -0.000098 0.000292 -0.000069 0.000006 19 O -0.007203 0.016388 0.000098 0.001091 -0.000047 -0.000035 20 O 0.001085 -0.000046 -0.000035 -0.007174 0.016356 0.000097 21 C -0.000417 -0.000783 -0.000022 -0.000415 -0.000779 -0.000022 22 H 0.000097 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000560 -0.001634 0.000046 0.000555 -0.001632 0.000046 13 14 15 16 17 18 1 C 0.007152 -0.041435 -0.033004 0.002519 -0.034438 -0.006348 2 C 0.000206 0.363141 -0.011943 0.001795 0.158987 -0.031297 3 C 0.363141 0.000206 0.159041 -0.031323 -0.011945 0.001795 4 C -0.041432 0.007152 -0.034503 -0.006346 -0.033019 0.002520 5 H -0.000136 -0.007467 -0.000001 0.000003 0.001182 0.000552 6 H -0.007466 -0.000136 0.001181 0.000554 -0.000002 0.000003 7 C 0.005443 -0.050009 -0.018623 0.000292 -0.009638 0.001365 8 H -0.000175 -0.000700 0.001399 -0.000069 -0.012470 0.000687 9 H -0.000125 -0.000810 0.000377 0.000006 0.002672 -0.000098 10 C -0.050004 0.005444 -0.009649 0.001369 -0.018632 0.000292 11 H -0.000702 -0.000175 -0.012447 0.000686 0.001398 -0.000069 12 H -0.000810 -0.000125 0.002673 -0.000098 0.000377 0.000006 13 H 0.610279 -0.000004 -0.014271 -0.001372 0.001870 -0.000049 14 H -0.000004 0.610289 0.001868 -0.000049 -0.014261 -0.001369 15 C -0.014271 0.001868 4.956531 0.382444 0.453086 -0.039917 16 H -0.001372 -0.000049 0.382444 0.551262 -0.039916 -0.001041 17 C 0.001870 -0.014261 0.453086 -0.039916 4.956564 0.382452 18 H -0.000049 -0.001369 -0.039917 -0.001041 0.382452 0.551230 19 O -0.000023 0.001398 -0.032248 0.002416 0.209142 -0.037954 20 O 0.001400 -0.000023 0.209137 -0.037952 -0.032242 0.002414 21 C -0.000094 -0.000093 -0.052122 0.005572 -0.052131 0.005571 22 H 0.000001 0.000001 0.003056 0.000111 0.003051 0.000111 23 H 0.000011 0.000011 0.005194 -0.000368 0.005202 -0.000368 19 20 21 22 23 1 C 0.001070 0.000993 -0.000147 0.000013 -0.000069 2 C -0.021063 -0.000628 0.000317 -0.000132 0.000905 3 C -0.000633 -0.021079 0.000315 -0.000132 0.000907 4 C 0.000994 0.001072 -0.000147 0.000013 -0.000070 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C -0.007203 0.001085 -0.000417 0.000097 0.000560 8 H 0.016388 -0.000046 -0.000783 0.000316 -0.001634 9 H 0.000098 -0.000035 -0.000022 -0.000002 0.000046 10 C 0.001091 -0.007174 -0.000415 0.000098 0.000555 11 H -0.000047 0.016356 -0.000779 0.000316 -0.001632 12 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 13 H -0.000023 0.001400 -0.000094 0.000001 0.000011 14 H 0.001398 -0.000023 -0.000093 0.000001 0.000011 15 C -0.032248 0.209137 -0.052122 0.003056 0.005194 16 H 0.002416 -0.037952 0.005572 0.000111 -0.000368 17 C 0.209142 -0.032242 -0.052131 0.003051 0.005202 18 H -0.037954 0.002414 0.005571 0.000111 -0.000368 19 O 8.238506 -0.040231 0.246424 -0.037541 -0.047711 20 O -0.040231 8.238530 0.246440 -0.037547 -0.047707 21 C 0.246424 0.246440 4.680531 0.364808 0.357254 22 H -0.037541 -0.037547 0.364808 0.610460 -0.062047 23 H -0.047711 -0.047707 0.357254 -0.062047 0.641400 Mulliken charges: 1 1 C -0.107649 2 C -0.157031 3 C -0.157033 4 C -0.107662 5 H 0.115471 6 H 0.115468 7 C -0.277729 8 H 0.144594 9 H 0.143589 10 C -0.277712 11 H 0.144553 12 H 0.143596 13 H 0.127159 14 H 0.127148 15 C 0.082742 16 H 0.169505 17 C 0.082713 18 H 0.169509 19 O -0.492809 20 O -0.492832 21 C 0.199941 22 H 0.154953 23 H 0.149515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007822 2 C -0.029884 3 C -0.029874 4 C 0.007806 7 C 0.010454 10 C 0.010438 15 C 0.252248 17 C 0.252222 19 O -0.492809 20 O -0.492832 21 C 0.504409 APT charges: 1 1 C -0.484257 2 C -0.593035 3 C -0.593028 4 C -0.484316 5 H 0.584553 6 H 0.584541 7 C -0.861120 8 H 0.334854 9 H 0.546191 10 C -0.861202 11 H 0.334925 12 H 0.546161 13 H 0.460238 14 H 0.460250 15 C -0.365138 16 H 0.517970 17 C -0.365252 18 H 0.518016 19 O -0.345479 20 O -0.345518 21 C -0.539917 22 H 0.630423 23 H 0.320141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100296 2 C -0.132785 3 C -0.132790 4 C 0.100225 7 C 0.019924 10 C 0.019885 15 C 0.152832 17 C 0.152763 19 O -0.345479 20 O -0.345518 21 C 0.410647 Electronic spatial extent (au): = 1390.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3108 Y= -0.0001 Z= -0.2103 Tot= 0.3753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8576 YY= -66.1582 ZZ= -61.7268 XY= 0.0016 XZ= -2.5995 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5774 ZZ= 2.8541 XY= 0.0016 XZ= -2.5995 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8812 YYY= 0.0065 ZZZ= -2.9474 XYY= 5.2683 XXY= -0.0063 XXZ= 1.4941 XZZ= -3.9419 YZZ= -0.0033 YYZ= -5.0898 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5755 YYYY= -454.7218 ZZZZ= -407.1555 XXXY= 0.0168 XXXZ= -19.5207 YYYX= 0.0013 YYYZ= -0.0011 ZZZX= 0.3663 ZZZY= 0.0113 XXYY= -253.5433 XXZZ= -216.4191 YYZZ= -137.9530 XXYZ= -0.0081 YYXZ= -3.5002 ZZXY= -0.0031 N-N= 6.604953143573D+02 E-N=-2.486045187575D+03 KE= 4.958097523366D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.501 0.006 175.156 -1.202 0.018 128.431 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 0.018791555 0.018700748 0.000424069 2 6 -0.019789522 0.001068324 -0.006984324 3 6 -0.019772586 -0.001080417 -0.006995960 4 6 0.018796700 -0.018681067 0.000418590 5 1 -0.000357609 -0.000823215 -0.002241076 6 1 -0.000357827 0.000825468 -0.002243680 7 6 -0.000910159 -0.008992209 0.012506483 8 1 0.008491922 0.000244610 -0.003077043 9 1 -0.004642500 0.001711130 -0.004547417 10 6 -0.000897151 0.008977937 0.012524661 11 1 0.008481675 -0.000236036 -0.003085063 12 1 -0.004646556 -0.001706629 -0.004550009 13 1 0.004464997 0.000248034 0.000197437 14 1 0.004466831 -0.000251765 0.000199427 15 6 -0.001386091 0.021216868 0.022365780 16 1 -0.003593361 -0.005356880 -0.009559598 17 6 -0.001374425 -0.021229338 0.022356850 18 1 -0.003585748 0.005361114 -0.009557065 19 8 -0.007558358 0.017448051 -0.001540138 20 8 -0.007540759 -0.017454483 -0.001536778 21 6 0.021049717 0.000013656 -0.021537808 22 1 -0.000682684 -0.000001690 0.008314078 23 1 -0.007448060 -0.000002212 -0.001851413 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365780 RMS 0.010074851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015350029 RMS 0.003646693 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01863 0.01977 0.02292 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15494 0.16235 Eigenvalues --- 0.16925 0.18889 0.23095 0.23913 0.25539 Eigenvalues --- 0.26081 0.27579 0.28274 0.29852 0.30387 Eigenvalues --- 0.31020 0.32081 0.33257 0.33972 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38804 0.38928 Eigenvalues --- 0.40731 0.41000 0.43353 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 -0.55211 -0.55196 -0.18651 0.18647 0.13884 D82 R20 D75 D73 D4 1 -0.13882 0.13838 0.11764 -0.11763 -0.11475 RFO step: Lambda0=4.411601155D-03 Lambda=-1.42419508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193787 RMS(Int)= 0.00050482 Iteration 2 RMS(Cart)= 0.00052663 RMS(Int)= 0.00021471 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62781 0.01535 0.00000 -0.00349 -0.00374 2.62407 R2 2.65766 -0.01366 0.00000 -0.00171 -0.00223 2.65543 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R4 2.84867 0.00303 0.00000 0.00831 0.00844 2.85711 R5 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R6 4.05313 0.00083 0.00000 0.17502 0.17519 4.22832 R7 2.62787 0.01534 0.00000 -0.00352 -0.00377 2.62410 R8 2.84870 0.00303 0.00000 0.00831 0.00844 2.85714 R9 2.05903 -0.00043 0.00000 -0.00087 -0.00087 2.05816 R10 4.05250 0.00083 0.00000 0.17507 0.17524 4.22774 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R13 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R14 2.91199 0.00339 0.00000 0.02078 0.02071 2.93269 R15 4.29342 0.00203 0.00000 0.05765 0.05771 4.35113 R16 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07890 R17 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08326 R18 4.29253 0.00203 0.00000 0.05767 0.05773 4.35026 R19 2.02848 0.00228 0.00000 0.00379 0.00379 2.03227 R20 2.64711 0.00406 0.00000 -0.01751 -0.01697 2.63014 R21 2.66905 -0.00857 0.00000 -0.02614 -0.02634 2.64272 R22 2.02846 0.00229 0.00000 0.00380 0.00380 2.03226 R23 2.66901 -0.00857 0.00000 -0.02612 -0.02632 2.64269 R24 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R25 2.74458 -0.01322 0.00000 -0.03750 -0.03755 2.70703 R26 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R27 2.07409 -0.00234 0.00000 -0.00115 -0.00142 2.07267 A1 2.05854 -0.00022 0.00000 0.00587 0.00564 2.06418 A2 2.11457 -0.00009 0.00000 -0.00851 -0.00860 2.10598 A3 2.09691 -0.00005 0.00000 -0.00217 -0.00232 2.09459 A4 2.09779 -0.00051 0.00000 0.00059 0.00110 2.09888 A5 2.10639 -0.00134 0.00000 -0.01240 -0.01282 2.09357 A6 1.66884 0.00670 0.00000 0.03138 0.03115 1.70000 A7 2.00365 0.00024 0.00000 0.01008 0.01003 2.01368 A8 1.69691 -0.00310 0.00000 -0.03398 -0.03404 1.66286 A9 1.71095 0.00004 0.00000 0.00503 0.00553 1.71648 A10 2.09766 -0.00051 0.00000 0.00061 0.00111 2.09877 A11 2.10640 -0.00135 0.00000 -0.01240 -0.01282 2.09358 A12 1.66886 0.00670 0.00000 0.03139 0.03116 1.70003 A13 2.00363 0.00024 0.00000 0.01008 0.01003 2.01366 A14 1.69721 -0.00310 0.00000 -0.03399 -0.03406 1.66315 A15 1.71097 0.00003 0.00000 0.00499 0.00549 1.71646 A16 2.05851 -0.00022 0.00000 0.00587 0.00563 2.06414 A17 2.09693 -0.00005 0.00000 -0.00218 -0.00233 2.09460 A18 2.11458 -0.00009 0.00000 -0.00850 -0.00858 2.10599 A19 1.91807 -0.00015 0.00000 0.00343 0.00382 1.92189 A20 1.88381 0.00037 0.00000 -0.00510 -0.00514 1.87867 A21 1.96886 -0.00115 0.00000 -0.00095 -0.00131 1.96755 A22 1.84599 -0.00035 0.00000 -0.00172 -0.00184 1.84415 A23 1.93013 0.00093 0.00000 0.00724 0.00706 1.93719 A24 1.91233 0.00039 0.00000 -0.00332 -0.00303 1.90930 A25 2.14676 -0.00066 0.00000 0.00470 0.00483 2.15159 A26 1.96890 -0.00115 0.00000 -0.00094 -0.00131 1.96759 A27 1.91817 -0.00015 0.00000 0.00342 0.00380 1.92198 A28 1.88373 0.00037 0.00000 -0.00510 -0.00514 1.87859 A29 1.93014 0.00092 0.00000 0.00723 0.00704 1.93718 A30 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90928 A31 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A32 2.14695 -0.00066 0.00000 0.00471 0.00485 2.15180 A33 1.53292 0.00303 0.00000 0.00503 0.00436 1.53728 A34 1.88095 -0.00063 0.00000 -0.00870 -0.00864 1.87231 A35 1.79097 0.00539 0.00000 0.01997 0.01982 1.81079 A36 2.30117 -0.00510 0.00000 -0.03763 -0.03742 2.26375 A37 1.94101 0.00391 0.00000 0.03389 0.03379 1.97481 A38 1.90602 -0.00242 0.00000 -0.00156 -0.00171 1.90431 A39 1.88085 -0.00063 0.00000 -0.00868 -0.00863 1.87222 A40 1.53280 0.00303 0.00000 0.00502 0.00436 1.53715 A41 1.79094 0.00539 0.00000 0.02003 0.01988 1.81082 A42 2.30130 -0.00510 0.00000 -0.03766 -0.03745 2.26385 A43 1.90602 -0.00242 0.00000 -0.00156 -0.00171 1.90430 A44 1.94103 0.00391 0.00000 0.03389 0.03379 1.97482 A45 1.87451 0.00011 0.00000 -0.00451 -0.00451 1.87001 A46 1.87449 0.00012 0.00000 -0.00450 -0.00449 1.86999 A47 1.86183 0.00452 0.00000 0.01073 0.01080 1.87262 A48 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A49 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A50 1.88855 0.00115 0.00000 0.01769 0.01733 1.90588 A51 1.89788 -0.00031 0.00000 0.00780 0.00757 1.90544 A52 2.02281 -0.00536 0.00000 -0.05675 -0.05655 1.96625 A53 1.07214 -0.00009 0.00000 -0.00572 -0.00591 1.06623 A54 1.81132 -0.00010 0.00000 -0.00096 -0.00098 1.81034 A55 1.81184 -0.00010 0.00000 -0.00100 -0.00102 1.81082 D1 -0.61568 -0.00369 0.00000 0.00937 0.00919 -0.60649 D2 2.95425 0.00061 0.00000 0.01161 0.01132 2.96557 D3 1.16000 -0.00334 0.00000 -0.01123 -0.01154 1.14847 D4 2.69929 -0.00133 0.00000 0.04094 0.04092 2.74021 D5 -0.01396 0.00297 0.00000 0.04318 0.04305 0.02909 D6 -1.80821 -0.00098 0.00000 0.02034 0.02019 -1.78802 D7 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D8 -2.97007 0.00234 0.00000 0.03192 0.03219 -2.93788 D9 2.96995 -0.00234 0.00000 -0.03189 -0.03216 2.93780 D10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D11 2.74905 0.00349 0.00000 0.00018 0.00019 2.74924 D12 -1.52891 0.00320 0.00000 -0.00286 -0.00283 -1.53174 D13 0.58640 0.00322 0.00000 -0.01114 -0.01096 0.57544 D14 -0.79697 -0.00093 0.00000 -0.00707 -0.00709 -0.80406 D15 1.20826 -0.00122 0.00000 -0.01011 -0.01011 1.19814 D16 -2.95962 -0.00120 0.00000 -0.01839 -0.01824 -2.97786 D17 0.98919 -0.00239 0.00000 -0.01610 -0.01584 0.97335 D18 2.99442 -0.00268 0.00000 -0.01914 -0.01886 2.97556 D19 -1.17346 -0.00265 0.00000 -0.02742 -0.02699 -1.20045 D20 -1.01669 0.00249 0.00000 0.01744 0.01719 -0.99950 D21 1.31419 -0.00195 0.00000 -0.02338 -0.02345 1.29074 D22 -3.02720 0.00299 0.00000 0.01344 0.01350 -3.01371 D23 1.10316 0.00276 0.00000 0.01805 0.01765 1.12081 D24 -2.84915 -0.00168 0.00000 -0.02277 -0.02298 -2.87213 D25 -0.90736 0.00326 0.00000 0.01405 0.01396 -0.89340 D26 3.13501 0.00234 0.00000 0.02202 0.02171 -3.12647 D27 -0.81730 -0.00210 0.00000 -0.01880 -0.01892 -0.83622 D28 1.12449 0.00283 0.00000 0.01803 0.01802 1.14251 D29 0.61592 0.00369 0.00000 -0.00939 -0.00921 0.60670 D30 -2.69910 0.00133 0.00000 -0.04096 -0.04095 -2.74005 D31 -2.95441 -0.00061 0.00000 -0.01158 -0.01129 -2.96569 D32 0.01376 -0.00297 0.00000 -0.04315 -0.04302 -0.02926 D33 -1.16011 0.00334 0.00000 0.01122 0.01153 -1.14859 D34 1.80805 0.00098 0.00000 -0.02035 -0.02021 1.78784 D35 -0.58683 -0.00323 0.00000 0.01115 0.01097 -0.57587 D36 -2.74959 -0.00349 0.00000 -0.00014 -0.00015 -2.74974 D37 1.52840 -0.00320 0.00000 0.00289 0.00286 1.53126 D38 2.95954 0.00120 0.00000 0.01835 0.01820 2.97774 D39 0.79678 0.00093 0.00000 0.00706 0.00708 0.80386 D40 -1.20841 0.00122 0.00000 0.01009 0.01009 -1.19832 D41 1.17321 0.00265 0.00000 0.02743 0.02700 1.20021 D42 -0.98955 0.00239 0.00000 0.01614 0.01588 -0.97367 D43 -2.99474 0.00268 0.00000 0.01917 0.01889 -2.97585 D44 -1.31367 0.00195 0.00000 0.02335 0.02342 -1.29025 D45 1.01714 -0.00249 0.00000 -0.01744 -0.01719 0.99995 D46 3.02771 -0.00299 0.00000 -0.01347 -0.01353 3.01418 D47 2.84974 0.00168 0.00000 0.02272 0.02293 2.87267 D48 -1.10264 -0.00276 0.00000 -0.01807 -0.01768 -1.12032 D49 0.90793 -0.00326 0.00000 -0.01410 -0.01402 0.89392 D50 0.81783 0.00210 0.00000 0.01877 0.01889 0.83672 D51 -3.13454 -0.00234 0.00000 -0.02203 -0.02172 3.12693 D52 -1.12397 -0.00284 0.00000 -0.01806 -0.01806 -1.14203 D53 -1.72223 0.00040 0.00000 -0.02534 -0.02536 -1.74759 D54 2.53180 0.00023 0.00000 -0.02012 -0.02021 2.51159 D55 0.46281 -0.00052 0.00000 -0.01898 -0.01923 0.44357 D56 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D57 2.15641 -0.00033 0.00000 0.00921 0.00937 2.16577 D58 -2.09866 0.00001 0.00000 0.00938 0.00943 -2.08923 D59 -2.15573 0.00033 0.00000 -0.00926 -0.00941 -2.16513 D60 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D61 2.02854 0.00034 0.00000 0.00013 0.00003 2.02857 D62 2.09928 -0.00001 0.00000 -0.00941 -0.00946 2.08983 D63 -2.02775 -0.00034 0.00000 -0.00018 -0.00008 -2.02784 D64 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D65 -0.50795 0.00079 0.00000 0.02365 0.02378 -0.48416 D66 1.20968 0.00071 0.00000 0.02203 0.02212 1.23181 D67 1.72149 -0.00040 0.00000 0.02540 0.02542 1.74691 D68 -0.46366 0.00052 0.00000 0.01905 0.01930 -0.44436 D69 -2.53260 -0.00023 0.00000 0.02017 0.02026 -2.51233 D70 0.50834 -0.00079 0.00000 -0.02367 -0.02381 0.48453 D71 -1.20842 -0.00071 0.00000 -0.02212 -0.02222 -1.23064 D72 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00024 D73 -1.80667 -0.00097 0.00000 0.02192 0.02161 -1.78507 D74 1.93284 0.00479 0.00000 0.01824 0.01799 1.95083 D75 1.80637 0.00098 0.00000 -0.02187 -0.02156 1.78481 D76 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D77 -2.54371 0.00576 0.00000 -0.00366 -0.00360 -2.54731 D78 -1.93345 -0.00478 0.00000 -0.01812 -0.01787 -1.95132 D79 2.54332 -0.00576 0.00000 0.00377 0.00371 2.54703 D80 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D81 -1.95645 -0.00009 0.00000 0.01346 0.01343 -1.94302 D82 2.71069 -0.00651 0.00000 -0.00822 -0.00848 2.70221 D83 0.03588 0.00082 0.00000 0.01261 0.01253 0.04840 D84 1.95686 0.00008 0.00000 -0.01356 -0.01353 1.94333 D85 -0.03533 -0.00082 0.00000 -0.01276 -0.01268 -0.04801 D86 -2.71042 0.00650 0.00000 0.00813 0.00839 -2.70203 D87 0.05623 0.00152 0.00000 0.02055 0.02059 0.07682 D88 2.08469 0.00575 0.00000 0.05543 0.05574 2.14044 D89 -1.98781 -0.00037 0.00000 0.00167 0.00176 -1.98604 D90 -0.05643 -0.00152 0.00000 -0.02050 -0.02053 -0.07696 D91 -2.08490 -0.00575 0.00000 -0.05536 -0.05568 -2.14058 D92 1.98759 0.00037 0.00000 -0.00160 -0.00169 1.98590 D93 0.45634 0.00258 0.00000 0.01376 0.01391 0.47025 D94 1.56396 0.00246 0.00000 0.00751 0.00746 1.57142 D95 -1.56456 -0.00245 0.00000 -0.00742 -0.00737 -1.57193 D96 -0.45694 -0.00257 0.00000 -0.01368 -0.01382 -0.47076 D97 2.58748 0.00006 0.00000 0.00317 0.00327 2.59075 D98 -2.58808 -0.00006 0.00000 -0.00308 -0.00318 -2.59126 Item Value Threshold Converged? Maximum Force 0.015350 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121715 0.001800 NO RMS Displacement 0.031940 0.001200 NO Predicted change in Energy=-4.942128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072643 -0.701960 -0.678247 2 6 0 1.135557 -1.360217 0.107100 3 6 0 1.134901 1.360242 0.108464 4 6 0 2.072347 0.703232 -0.677523 5 1 0 2.656961 -1.245264 -1.416833 6 1 0 2.656443 1.247554 -1.415531 7 6 0 0.710003 -0.776740 1.435387 8 1 0 -0.275747 -1.171130 1.723478 9 1 0 1.412704 -1.143152 2.201722 10 6 0 0.709821 0.775174 1.436221 11 1 0 -0.275911 1.169009 1.725118 12 1 0 1.412704 1.140905 2.202717 13 1 0 0.998743 2.436101 0.007483 14 1 0 0.999807 -2.436011 0.004906 15 6 0 -0.689543 0.696264 -1.003158 16 1 0 -0.419214 1.383588 -1.784858 17 6 0 -0.689496 -0.695545 -1.003730 18 1 0 -0.419162 -1.382291 -1.785930 19 8 0 -1.746480 -1.153703 -0.210925 20 8 0 -1.746767 1.153709 -0.210234 21 6 0 -2.384288 -0.000239 0.350145 22 1 0 -3.445372 -0.000284 0.066257 23 1 0 -2.237718 -0.000544 1.437120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388598 0.000000 3 C 2.398115 2.720460 0.000000 4 C 1.405192 2.398131 1.388612 0.000000 5 H 1.087251 2.156445 3.381104 2.164484 0.000000 6 H 2.164490 3.381120 2.156468 1.087249 2.492818 7 C 2.515915 1.511915 2.551069 2.917308 3.485014 8 H 3.391657 2.154115 3.317535 3.845983 4.297421 9 H 2.987372 2.123998 3.275040 3.483434 3.827864 10 C 2.917222 2.551021 1.511931 2.515863 4.001680 11 H 3.846088 3.317712 2.154189 3.391747 4.929737 12 H 3.483049 3.274757 2.123953 2.987050 4.510335 13 H 3.386873 3.800089 1.089132 2.150510 4.281450 14 H 2.150490 1.089129 3.800067 3.386871 2.487042 15 C 3.112920 2.965263 2.237223 2.781029 3.890983 16 H 3.432703 3.677675 2.449589 2.810151 4.063147 17 C 2.781257 2.237532 2.965073 3.112999 3.416375 18 H 2.810499 2.449736 3.677680 3.433015 3.101216 19 O 3.874037 2.906876 3.837224 4.271927 4.566497 20 O 4.272053 3.837749 2.906585 3.873876 5.157884 21 C 4.627552 3.781260 3.780742 4.627372 5.485115 22 H 5.612052 4.778703 4.778254 5.611895 6.402187 23 H 4.852419 3.872551 3.871902 4.852182 5.801057 6 7 8 9 10 6 H 0.000000 7 C 4.001766 0.000000 8 H 4.929620 1.100111 0.000000 9 H 4.510752 1.102414 1.755098 0.000000 10 C 3.484964 1.551914 2.200446 2.181745 0.000000 11 H 4.297505 2.200434 2.340140 2.902527 1.100107 12 H 3.827530 2.181730 2.902765 2.284057 1.102416 13 H 2.487084 3.527694 4.192979 4.218661 2.209851 14 H 4.281441 2.209851 2.486051 2.582241 3.527671 15 C 3.416079 3.174110 3.330606 4.251371 2.813364 16 H 3.100738 4.038828 4.342302 5.062920 3.467022 17 C 3.891083 2.813269 2.799112 3.859342 3.174029 18 H 4.063573 3.466784 3.518679 4.394803 4.038752 19 O 5.157795 2.981066 2.430077 3.975100 3.530874 20 O 4.566159 3.531348 3.362739 4.590791 2.981431 21 C 5.484850 3.369769 2.775423 4.376270 3.369620 22 H 6.401948 4.443483 3.763480 5.428376 4.443396 23 H 5.800705 3.048203 2.302521 3.900737 3.047905 11 12 13 14 15 11 H 0.000000 12 H 1.755082 0.000000 13 H 2.486068 2.582237 0.000000 14 H 4.193179 4.218434 4.872112 0.000000 15 C 2.799656 3.859377 2.626545 3.698816 0.000000 16 H 3.519448 4.394949 2.516122 4.450417 1.075429 17 C 3.330800 4.251247 3.698636 2.626844 1.391810 18 H 4.342478 5.062762 4.450494 2.516126 2.237460 19 O 3.362414 4.590353 4.524450 3.038583 2.273132 20 O 2.430893 3.975520 3.038051 4.525046 1.398466 21 C 2.775418 4.376229 4.183069 4.183811 2.277874 22 H 3.763582 5.428414 5.068489 5.069136 3.037009 23 H 2.302061 3.900593 4.296019 4.297011 2.972767 16 17 18 19 20 16 H 0.000000 17 C 2.237412 0.000000 18 H 2.765880 1.075424 0.000000 19 O 3.267530 1.398451 2.072358 0.000000 20 O 2.072362 2.273147 3.267514 2.307412 0.000000 21 C 3.214768 2.277883 3.214748 1.432508 1.432499 22 H 3.807803 3.036958 3.807687 2.072061 2.072053 23 H 3.950180 2.972838 3.950243 2.070542 2.070533 21 22 23 21 C 0.000000 22 H 1.098404 0.000000 23 H 1.096812 1.826936 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068138 -0.702017 -0.708595 2 6 0 1.142448 -1.360222 0.090197 3 6 0 1.141839 1.360238 0.091422 4 6 0 2.067866 0.703175 -0.707944 5 1 0 2.641757 -1.245368 -1.455486 6 1 0 2.641284 1.247451 -1.454314 7 6 0 0.736065 -0.776667 1.424440 8 1 0 -0.245440 -1.171031 1.726713 9 1 0 1.449722 -1.143045 2.180600 10 6 0 0.735911 0.775247 1.425192 11 1 0 -0.245556 1.169108 1.728228 12 1 0 1.449759 1.141012 2.181470 13 1 0 1.004252 2.436093 -0.007648 14 1 0 1.005229 -2.436019 -0.009974 15 6 0 -0.698425 0.696220 -0.993786 16 1 0 -0.439371 1.383498 -1.779334 17 6 0 -0.698400 -0.695590 -0.994282 18 1 0 -0.439362 -1.382381 -1.780255 19 8 0 -1.743867 -1.153693 -0.186318 20 8 0 -1.744121 1.153719 -0.185749 21 6 0 -2.373520 -0.000192 0.383813 22 1 0 -3.438581 -0.000241 0.115228 23 1 0 -2.211318 -0.000439 1.468565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063268 1.0592344 0.9899771 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 656.3017489814 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= 0.999981 0.000025 -0.006232 0.000006 Ang= 0.71 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) = -500.486806900 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008266251 0.006048210 0.001196978 2 6 -0.008628303 0.000577656 -0.003653672 3 6 -0.008620243 -0.000581119 -0.003656177 4 6 0.008268482 -0.006042593 0.001195412 5 1 -0.000583956 -0.000240551 -0.001144942 6 1 -0.000584571 0.000241335 -0.001146429 7 6 0.000198770 -0.002877458 0.004838249 8 1 0.003326675 -0.000538508 -0.001791512 9 1 -0.001502697 0.000581817 -0.001407355 10 6 0.000203411 0.002871839 0.004847056 11 1 0.003322292 0.000544292 -0.001797371 12 1 -0.001504767 -0.000580287 -0.001407560 13 1 0.002386084 0.000222968 0.000479428 14 1 0.002387407 -0.000224400 0.000481089 15 6 0.000798329 0.009544941 0.009111609 16 1 -0.001634736 -0.002786249 -0.004249799 17 6 0.000802494 -0.009549881 0.009109502 18 1 -0.001629721 0.002788922 -0.004247679 19 8 -0.004071546 0.005740442 -0.001407410 20 8 -0.004062084 -0.005742387 -0.001403186 21 6 0.007245428 0.000005295 -0.007821911 22 1 -0.000428551 -0.000000714 0.003739504 23 1 -0.003954448 -0.000003569 0.000136175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549881 RMS 0.004098429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759389 RMS 0.001408889 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02907 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11208 Eigenvalues --- 0.11790 0.12181 0.12729 0.15492 0.16238 Eigenvalues --- 0.16922 0.18902 0.23092 0.23910 0.25534 Eigenvalues --- 0.26073 0.27576 0.28270 0.29837 0.30387 Eigenvalues --- 0.31002 0.32080 0.33290 0.33982 0.35161 Eigenvalues --- 0.35181 0.36042 0.36146 0.38804 0.38927 Eigenvalues --- 0.40727 0.40999 0.43296 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 -0.55582 -0.55568 -0.18272 0.18269 0.14314 D82 R20 D75 D73 D4 1 -0.14313 0.13454 0.11437 -0.11436 -0.11012 RFO step: Lambda0=7.606439617D-04 Lambda=-3.69335103D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752629 RMS(Int)= 0.00035392 Iteration 2 RMS(Cart)= 0.00034759 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62407 0.00576 0.00000 -0.00468 -0.00481 2.61926 R2 2.65543 -0.00454 0.00000 0.00380 0.00353 2.65896 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 2.85711 0.00124 0.00000 0.00507 0.00511 2.86222 R5 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R6 4.22832 0.00085 0.00000 0.12807 0.12821 4.35653 R7 2.62410 0.00576 0.00000 -0.00470 -0.00483 2.61927 R8 2.85714 0.00124 0.00000 0.00506 0.00510 2.86224 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 4.22774 0.00085 0.00000 0.12823 0.12836 4.35610 R11 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R12 2.07891 -0.00229 0.00000 -0.00845 -0.00846 2.07045 R13 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R14 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.35113 0.00153 0.00000 0.07358 0.07358 4.42471 R16 2.07890 -0.00229 0.00000 -0.00845 -0.00845 2.07045 R17 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R18 4.35026 0.00153 0.00000 0.07388 0.07387 4.42414 R19 2.03227 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.63014 0.00241 0.00000 -0.00812 -0.00770 2.62244 R21 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R22 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R24 2.70705 -0.00401 0.00000 -0.01493 -0.01504 2.69201 R25 2.70703 -0.00401 0.00000 -0.01493 -0.01504 2.69199 R26 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07600 R27 2.07267 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.06418 -0.00015 0.00000 0.00344 0.00332 2.06750 A2 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A3 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A4 2.09888 -0.00030 0.00000 0.00089 0.00113 2.10001 A5 2.09357 -0.00069 0.00000 -0.01170 -0.01212 2.08145 A6 1.70000 0.00292 0.00000 0.02267 0.02254 1.72254 A7 2.01368 0.00020 0.00000 0.00483 0.00494 2.01862 A8 1.66286 -0.00130 0.00000 -0.02528 -0.02524 1.63762 A9 1.71648 0.00018 0.00000 0.01635 0.01658 1.73306 A10 2.09877 -0.00030 0.00000 0.00093 0.00116 2.09994 A11 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A12 1.70003 0.00292 0.00000 0.02266 0.02254 1.72256 A13 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A14 1.66315 -0.00130 0.00000 -0.02536 -0.02532 1.63784 A15 1.71646 0.00018 0.00000 0.01631 0.01653 1.73300 A16 2.06414 -0.00015 0.00000 0.00345 0.00332 2.06747 A17 2.09460 0.00001 0.00000 -0.00352 -0.00379 2.09081 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A19 1.92189 0.00000 0.00000 -0.00736 -0.00712 1.91477 A20 1.87867 0.00009 0.00000 -0.00034 -0.00038 1.87829 A21 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A22 1.84415 -0.00013 0.00000 -0.00041 -0.00048 1.84368 A23 1.93719 0.00030 0.00000 0.01027 0.01013 1.94732 A24 1.90930 0.00015 0.00000 -0.00235 -0.00218 1.90711 A25 2.15159 0.00000 0.00000 0.00507 0.00490 2.15649 A26 1.96759 -0.00039 0.00000 -0.00014 -0.00032 1.96727 A27 1.92198 0.00000 0.00000 -0.00740 -0.00715 1.91482 A28 1.87859 0.00009 0.00000 -0.00032 -0.00036 1.87823 A29 1.93718 0.00030 0.00000 0.01026 0.01012 1.94731 A30 1.90928 0.00015 0.00000 -0.00234 -0.00217 1.90710 A31 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A32 2.15180 0.00000 0.00000 0.00501 0.00483 2.15663 A33 1.53728 0.00144 0.00000 0.00835 0.00785 1.54514 A34 1.87231 -0.00033 0.00000 -0.00654 -0.00653 1.86578 A35 1.81079 0.00234 0.00000 0.03143 0.03136 1.84215 A36 2.26375 -0.00235 0.00000 -0.03651 -0.03633 2.22741 A37 1.97481 0.00161 0.00000 0.02144 0.02095 1.99576 A38 1.90431 -0.00096 0.00000 -0.00064 -0.00088 1.90343 A39 1.87222 -0.00033 0.00000 -0.00651 -0.00649 1.86573 A40 1.53715 0.00144 0.00000 0.00836 0.00787 1.54502 A41 1.81082 0.00234 0.00000 0.03148 0.03141 1.84223 A42 2.26385 -0.00235 0.00000 -0.03656 -0.03638 2.22747 A43 1.90430 -0.00095 0.00000 -0.00064 -0.00088 1.90342 A44 1.97482 0.00161 0.00000 0.02144 0.02095 1.99577 A45 1.87001 0.00008 0.00000 -0.00299 -0.00315 1.86686 A46 1.86999 0.00008 0.00000 -0.00298 -0.00313 1.86686 A47 1.87262 0.00166 0.00000 0.00326 0.00292 1.87554 A48 1.90588 0.00048 0.00000 0.01017 0.01009 1.91597 A49 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91641 A50 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A52 1.96625 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A53 1.06623 -0.00019 0.00000 -0.00777 -0.00785 1.05838 A54 1.81034 -0.00015 0.00000 -0.00258 -0.00258 1.80776 A55 1.81082 -0.00015 0.00000 -0.00275 -0.00274 1.80808 D1 -0.60649 -0.00163 0.00000 0.00750 0.00738 -0.59912 D2 2.96557 0.00042 0.00000 0.02218 0.02189 2.98746 D3 1.14847 -0.00144 0.00000 -0.00819 -0.00830 1.14016 D4 2.74021 -0.00045 0.00000 0.04449 0.04447 2.78468 D5 0.02909 0.00160 0.00000 0.05917 0.05899 0.08808 D6 -1.78802 -0.00026 0.00000 0.02881 0.02879 -1.75922 D7 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D8 -2.93788 0.00119 0.00000 0.03715 0.03731 -2.90057 D9 2.93780 -0.00119 0.00000 -0.03708 -0.03724 2.90055 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 2.74924 0.00157 0.00000 -0.00050 -0.00051 2.74872 D12 -1.53174 0.00147 0.00000 -0.00500 -0.00495 -1.53669 D13 0.57544 0.00147 0.00000 -0.00824 -0.00812 0.56732 D14 -0.80406 -0.00059 0.00000 -0.01840 -0.01853 -0.82259 D15 1.19814 -0.00069 0.00000 -0.02290 -0.02296 1.17518 D16 -2.97786 -0.00069 0.00000 -0.02614 -0.02613 -3.00399 D17 0.97335 -0.00100 0.00000 -0.01184 -0.01175 0.96159 D18 2.97556 -0.00111 0.00000 -0.01633 -0.01619 2.95937 D19 -1.20045 -0.00110 0.00000 -0.01958 -0.01936 -1.21981 D20 -0.99950 0.00104 0.00000 0.01171 0.01157 -0.98793 D21 1.29074 -0.00100 0.00000 -0.02575 -0.02579 1.26495 D22 -3.01371 0.00118 0.00000 0.00066 0.00074 -3.01297 D23 1.12081 0.00101 0.00000 0.01160 0.01136 1.13217 D24 -2.87213 -0.00103 0.00000 -0.02586 -0.02600 -2.89813 D25 -0.89340 0.00115 0.00000 0.00055 0.00053 -0.89286 D26 -3.12647 0.00097 0.00000 0.01413 0.01380 -3.11267 D27 -0.83622 -0.00107 0.00000 -0.02332 -0.02356 -0.85979 D28 1.14251 0.00111 0.00000 0.00308 0.00297 1.14549 D29 0.60670 0.00163 0.00000 -0.00758 -0.00746 0.59925 D30 -2.74005 0.00045 0.00000 -0.04456 -0.04454 -2.78459 D31 -2.96569 -0.00042 0.00000 -0.02213 -0.02184 -2.98754 D32 -0.02926 -0.00160 0.00000 -0.05911 -0.05892 -0.08819 D33 -1.14859 0.00144 0.00000 0.00818 0.00830 -1.14029 D34 1.78784 0.00026 0.00000 -0.02879 -0.02878 1.75906 D35 -0.57587 -0.00147 0.00000 0.00834 0.00822 -0.56765 D36 -2.74974 -0.00157 0.00000 0.00064 0.00065 -2.74909 D37 1.53126 -0.00147 0.00000 0.00512 0.00507 1.53633 D38 2.97774 0.00069 0.00000 0.02612 0.02611 3.00385 D39 0.80386 0.00059 0.00000 0.01842 0.01854 0.82241 D40 -1.19832 0.00069 0.00000 0.02290 0.02296 -1.17536 D41 1.20021 0.00110 0.00000 0.01963 0.01942 1.21963 D42 -0.97367 0.00100 0.00000 0.01193 0.01185 -0.96182 D43 -2.97585 0.00111 0.00000 0.01642 0.01627 -2.95958 D44 -1.29025 0.00100 0.00000 0.02560 0.02564 -1.26461 D45 0.99995 -0.00104 0.00000 -0.01182 -0.01168 0.98827 D46 3.01418 -0.00118 0.00000 -0.00081 -0.00089 3.01329 D47 2.87267 0.00103 0.00000 0.02568 0.02582 2.89849 D48 -1.12032 -0.00101 0.00000 -0.01174 -0.01150 -1.13182 D49 0.89392 -0.00115 0.00000 -0.00072 -0.00071 0.89321 D50 0.83672 0.00107 0.00000 0.02317 0.02340 0.86013 D51 3.12693 -0.00097 0.00000 -0.01425 -0.01392 3.11300 D52 -1.14203 -0.00111 0.00000 -0.00324 -0.00313 -1.14516 D53 -1.74759 -0.00017 0.00000 -0.02719 -0.02723 -1.77482 D54 2.51159 -0.00020 0.00000 -0.02296 -0.02307 2.48852 D55 0.44357 -0.00046 0.00000 -0.02532 -0.02555 0.41802 D56 0.00025 0.00000 0.00000 -0.00005 -0.00005 0.00020 D57 2.16577 -0.00007 0.00000 -0.00204 -0.00196 2.16382 D58 -2.08923 0.00004 0.00000 0.00203 0.00208 -2.08715 D59 -2.16513 0.00007 0.00000 0.00188 0.00179 -2.16334 D60 0.00039 0.00000 0.00000 -0.00011 -0.00011 0.00028 D61 2.02857 0.00011 0.00000 0.00397 0.00393 2.03249 D62 2.08983 -0.00004 0.00000 -0.00217 -0.00222 2.08761 D63 -2.02784 -0.00011 0.00000 -0.00416 -0.00412 -2.03195 D64 0.00034 0.00000 0.00000 -0.00008 -0.00008 0.00026 D65 -0.48416 0.00060 0.00000 0.03137 0.03136 -0.45281 D66 1.23181 0.00048 0.00000 0.02826 0.02825 1.26006 D67 1.74691 0.00017 0.00000 0.02740 0.02743 1.77434 D68 -0.44436 0.00046 0.00000 0.02557 0.02579 -0.41857 D69 -2.51233 0.00020 0.00000 0.02318 0.02329 -2.48904 D70 0.48453 -0.00060 0.00000 -0.03148 -0.03147 0.45307 D71 -1.23064 -0.00048 0.00000 -0.02863 -0.02863 -1.25928 D72 -0.00024 0.00000 0.00000 0.00007 0.00007 -0.00016 D73 -1.78507 -0.00052 0.00000 0.01263 0.01260 -1.77247 D74 1.95083 0.00209 0.00000 0.03303 0.03285 1.98369 D75 1.78481 0.00053 0.00000 -0.01253 -0.01249 1.77232 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D77 -2.54731 0.00262 0.00000 0.02043 0.02029 -2.52702 D78 -1.95132 -0.00209 0.00000 -0.03281 -0.03263 -1.98395 D79 2.54703 -0.00262 0.00000 -0.02025 -0.02011 2.52693 D80 -0.00025 0.00000 0.00000 0.00015 0.00015 -0.00010 D81 -1.94302 0.00021 0.00000 0.01922 0.01915 -1.92387 D82 2.70221 -0.00288 0.00000 -0.01000 -0.01052 2.69170 D83 0.04840 0.00057 0.00000 0.02686 0.02688 0.07529 D84 1.94333 -0.00021 0.00000 -0.01939 -0.01932 1.92401 D85 -0.04801 -0.00057 0.00000 -0.02710 -0.02712 -0.07512 D86 -2.70203 0.00288 0.00000 0.00987 0.01039 -2.69165 D87 0.07682 0.00102 0.00000 0.04332 0.04349 0.12030 D88 2.14044 0.00278 0.00000 0.06275 0.06281 2.20324 D89 -1.98604 0.00028 0.00000 0.02265 0.02267 -1.96337 D90 -0.07696 -0.00102 0.00000 -0.04323 -0.04340 -0.12037 D91 -2.14058 -0.00278 0.00000 -0.06266 -0.06272 -2.20330 D92 1.98590 -0.00028 0.00000 -0.02255 -0.02257 1.96332 D93 0.47025 0.00106 0.00000 0.01270 0.01274 0.48298 D94 1.57142 0.00081 0.00000 0.00382 0.00379 1.57521 D95 -1.57193 -0.00081 0.00000 -0.00360 -0.00357 -1.57550 D96 -0.47076 -0.00105 0.00000 -0.01248 -0.01252 -0.48328 D97 2.59075 0.00012 0.00000 0.00455 0.00459 2.59534 D98 -2.59126 -0.00012 0.00000 -0.00433 -0.00436 -2.59562 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117783 0.001800 NO RMS Displacement 0.027484 0.001200 NO Predicted change in Energy=-1.629703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111725 -0.702919 -0.658852 2 6 0 1.170294 -1.363985 0.114351 3 6 0 1.169736 1.364028 0.115716 4 6 0 2.111457 0.704140 -0.658143 5 1 0 2.677368 -1.243167 -1.415481 6 1 0 2.676885 1.245371 -1.414229 7 6 0 0.721204 -0.779879 1.437686 8 1 0 -0.261923 -1.182986 1.704867 9 1 0 1.410647 -1.142851 2.212539 10 6 0 0.721036 0.778373 1.438512 11 1 0 -0.262110 1.180965 1.706395 12 1 0 1.410604 1.140662 2.213573 13 1 0 1.061071 2.443076 0.016686 14 1 0 1.062029 -2.442966 0.014154 15 6 0 -0.731473 0.694240 -1.002543 16 1 0 -0.455191 1.352031 -1.809289 17 6 0 -0.731394 -0.693497 -1.003144 18 1 0 -0.455039 -1.350601 -1.810422 19 8 0 -1.797624 -1.148549 -0.231876 20 8 0 -1.797837 1.148506 -0.230987 21 6 0 -2.415461 -0.000294 0.341823 22 1 0 -3.489012 -0.000306 0.108705 23 1 0 -2.264060 -0.000689 1.429110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386053 0.000000 3 C 2.399910 2.728013 0.000000 4 C 1.407059 2.399932 1.386055 0.000000 5 H 1.088259 2.150873 3.378607 2.164676 0.000000 6 H 2.164679 3.378626 2.150886 1.088258 2.488539 7 C 2.516931 1.514622 2.558343 2.920208 3.490240 8 H 3.384056 2.147964 3.326007 3.844215 4.287146 9 H 2.988300 2.123456 3.277064 3.484728 3.844109 10 C 2.920133 2.558307 1.514632 2.516892 4.007385 11 H 3.844282 3.326133 2.148011 3.384113 4.925755 12 H 3.484421 3.276849 2.123420 2.988060 4.522982 13 H 3.384895 3.809880 1.089018 2.140702 4.272225 14 H 2.140692 1.089018 3.809871 3.384902 2.468338 15 C 3.186526 3.016697 2.305149 2.863732 3.942621 16 H 3.483587 3.703962 2.519161 2.886621 4.086938 17 C 2.863904 2.305378 3.016546 3.186567 3.477329 18 H 2.886847 2.519254 3.703932 3.483764 3.159034 19 O 3.957765 2.995801 3.903727 4.346846 4.629841 20 O 4.346898 3.904059 2.995520 3.957588 5.210623 21 C 4.689397 3.843050 3.842672 4.689258 5.528992 22 H 5.696583 4.854770 4.854419 5.696451 6.472410 23 H 4.899000 3.921984 3.921531 4.898832 5.835509 6 7 8 9 10 6 H 0.000000 7 C 4.007462 0.000000 8 H 4.925674 1.095636 0.000000 9 H 4.523319 1.098853 1.748380 0.000000 10 C 3.490210 1.558252 2.209995 2.183068 0.000000 11 H 4.287206 2.209983 2.363951 2.907649 1.095636 12 H 3.843876 2.183060 2.907828 2.283513 1.098853 13 H 2.468374 3.538671 4.212908 4.219343 2.215502 14 H 4.272221 2.215506 2.489762 2.577738 3.538658 15 C 3.477087 3.199690 3.327840 4.277889 2.841761 16 H 3.158694 4.058546 4.337389 5.087326 3.501543 17 C 3.942659 2.841682 2.791653 3.889843 3.199631 18 H 4.087174 3.501354 3.524578 4.439388 4.058479 19 O 5.210570 3.044314 2.471950 4.033386 3.584253 20 O 4.629534 3.584510 3.397413 4.638482 3.044495 21 C 5.528778 3.412819 2.809692 4.409549 3.412721 22 H 6.472196 4.483285 3.789534 5.453274 4.483217 23 H 5.835253 3.085290 2.341456 3.927056 3.085097 11 12 13 14 15 11 H 0.000000 12 H 1.748378 0.000000 13 H 2.489749 2.577745 0.000000 14 H 4.213064 4.219163 4.886043 0.000000 15 C 2.792050 3.889883 2.703788 3.753982 0.000000 16 H 3.525134 4.439514 2.612204 4.475366 1.076968 17 C 3.327978 4.277799 3.753807 2.704054 1.387736 18 H 4.337517 5.087195 4.475366 2.612248 2.215955 19 O 3.397253 4.638257 4.597139 3.148597 2.264172 20 O 2.472440 4.033613 3.148112 4.597565 1.392404 21 C 2.809688 4.409535 4.261695 4.262271 2.263960 22 H 3.789579 5.453303 5.165446 5.165995 3.053078 23 H 2.341152 3.926986 4.361585 4.362303 2.957142 16 17 18 19 20 16 H 0.000000 17 C 2.215928 0.000000 18 H 2.702632 1.076966 0.000000 19 O 3.247038 1.392399 2.082106 0.000000 20 O 2.082104 2.264178 3.247038 2.297055 0.000000 21 C 3.209162 2.263968 3.209165 1.424549 1.424539 22 H 3.835568 3.053061 3.835536 2.072499 2.072494 23 H 3.948302 2.957180 3.948340 2.072202 2.072182 21 22 23 21 C 0.000000 22 H 1.098570 0.000000 23 H 1.097778 1.801105 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103718 -0.703134 -0.716636 2 6 0 1.183782 -1.364002 0.082185 3 6 0 1.183355 1.364011 0.082997 4 6 0 2.103518 0.703925 -0.716214 5 1 0 2.648418 -1.243562 -1.488353 6 1 0 2.648056 1.244977 -1.487607 7 6 0 0.771106 -0.779603 1.417196 8 1 0 -0.204353 -1.182615 1.711273 9 1 0 1.481489 -1.142442 2.172962 10 6 0 0.771014 0.778649 1.417701 11 1 0 -0.204417 1.181336 1.712312 12 1 0 1.481552 1.141071 2.173520 13 1 0 1.072058 2.443043 -0.013247 14 1 0 1.072778 -2.442999 -0.014786 15 6 0 -0.747775 0.694068 -0.982660 16 1 0 -0.493657 1.351680 -1.796804 17 6 0 -0.747760 -0.693669 -0.982975 18 1 0 -0.493630 -1.350952 -1.797378 19 8 0 -1.792493 -1.148518 -0.182713 20 8 0 -1.792604 1.148537 -0.182298 21 6 0 -2.394355 -0.000120 0.407444 22 1 0 -3.473885 -0.000137 0.203800 23 1 0 -2.213248 -0.000295 1.490179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097906 1.0247989 0.9593726 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 652.1169320063 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= 1.01D-03 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= 0.999986 0.000073 -0.005301 0.000014 Ang= 0.61 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) = -500.488546238 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319592 0.000249612 0.000000923 2 6 -0.000982122 -0.000057550 -0.000512581 3 6 -0.000981837 0.000058755 -0.000511310 4 6 0.001321701 -0.000250857 0.000000872 5 1 0.000001093 0.000008887 -0.000053861 6 1 0.000000899 -0.000009009 -0.000054131 7 6 0.000469256 0.000035705 0.000445585 8 1 0.000232527 -0.000222062 -0.000406714 9 1 -0.000003875 0.000012949 0.000040887 10 6 0.000468733 -0.000036443 0.000447755 11 1 0.000232401 0.000224589 -0.000410042 12 1 -0.000005163 -0.000012693 0.000041764 13 1 0.000295282 0.000081413 0.000327431 14 1 0.000295097 -0.000081691 0.000328378 15 6 0.000528526 0.001374889 0.001108377 16 1 -0.000290013 -0.000356215 -0.000551088 17 6 0.000526538 -0.001375545 0.001105942 18 1 -0.000288516 0.000357014 -0.000550597 19 8 -0.001354067 0.000043281 -0.000357844 20 8 -0.001353328 -0.000042455 -0.000356824 21 6 -0.000130827 0.000000478 -0.000642938 22 1 -0.000049453 -0.000000083 0.000216081 23 1 -0.000252446 -0.000002970 0.000343935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375545 RMS 0.000542046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011334 RMS 0.000249044 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11189 Eigenvalues --- 0.11772 0.12153 0.12716 0.15484 0.16228 Eigenvalues --- 0.16913 0.18890 0.23044 0.23904 0.25520 Eigenvalues --- 0.26041 0.27574 0.28250 0.29814 0.30386 Eigenvalues --- 0.30984 0.32068 0.33291 0.33975 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38926 Eigenvalues --- 0.40719 0.40982 0.43206 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 0.55811 0.55801 0.18003 -0.18001 -0.14543 D82 R20 D75 D73 D29 1 0.14543 -0.13255 -0.11199 0.11197 -0.10537 RFO step: Lambda0=2.998765350D-06 Lambda=-2.24725066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863286 RMS(Int)= 0.00007967 Iteration 2 RMS(Cart)= 0.00007151 RMS(Int)= 0.00004537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00101 0.00000 0.00048 0.00048 2.61974 R2 2.65896 -0.00009 0.00000 0.00189 0.00189 2.66084 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 4.35653 0.00065 0.00000 0.02310 0.02312 4.37966 R7 2.61927 0.00101 0.00000 0.00046 0.00045 2.61972 R8 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35610 0.00065 0.00000 0.02372 0.02374 4.37984 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.07045 0.00016 0.00000 -0.00019 -0.00025 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.94467 -0.00003 0.00000 0.00037 0.00033 2.94500 R15 4.42471 0.00052 0.00000 -0.00164 -0.00165 4.42306 R16 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R17 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R18 4.42414 0.00052 0.00000 -0.00113 -0.00115 4.42299 R19 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R20 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R21 2.63126 0.00053 0.00000 0.00100 0.00107 2.63233 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00105 0.00112 2.63237 R24 2.69201 -0.00014 0.00000 0.00078 0.00075 2.69276 R25 2.69199 -0.00013 0.00000 0.00081 0.00077 2.69276 R26 2.07600 0.00000 0.00000 -0.00090 -0.00090 2.07510 R27 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 A1 2.06750 -0.00010 0.00000 0.00024 0.00023 2.06773 A2 2.09916 0.00008 0.00000 0.00010 0.00011 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 2.10001 -0.00011 0.00000 -0.00068 -0.00068 2.09933 A5 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A6 1.72254 0.00058 0.00000 0.00445 0.00446 1.72700 A7 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01678 A8 1.63762 -0.00025 0.00000 -0.00348 -0.00350 1.63412 A9 1.73306 0.00002 0.00000 0.00625 0.00625 1.73930 A10 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A11 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A12 1.72256 0.00058 0.00000 0.00436 0.00438 1.72694 A13 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A14 1.63784 -0.00025 0.00000 -0.00369 -0.00371 1.63413 A15 1.73300 0.00002 0.00000 0.00628 0.00627 1.73927 A16 2.06747 -0.00010 0.00000 0.00028 0.00028 2.06775 A17 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A18 2.09917 0.00008 0.00000 0.00008 0.00008 2.09926 A19 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A20 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87986 A21 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A22 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A23 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A24 1.90711 0.00000 0.00000 0.00001 0.00000 1.90711 A25 2.15649 0.00021 0.00000 -0.00174 -0.00176 2.15473 A26 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A27 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A28 1.87823 -0.00003 0.00000 0.00162 0.00163 1.87987 A29 1.94731 -0.00006 0.00000 0.00256 0.00256 1.94987 A30 1.90710 0.00000 0.00000 0.00002 0.00001 1.90711 A31 1.84367 0.00003 0.00000 0.00026 0.00027 1.84395 A32 2.15663 0.00021 0.00000 -0.00186 -0.00188 2.15475 A33 1.54514 0.00015 0.00000 -0.00015 -0.00019 1.54495 A34 1.86578 -0.00010 0.00000 -0.00150 -0.00150 1.86428 A35 1.84215 0.00054 0.00000 0.01963 0.01966 1.86182 A36 2.22741 -0.00024 0.00000 -0.00790 -0.00790 2.21952 A37 1.99576 0.00010 0.00000 -0.00081 -0.00087 1.99489 A38 1.90343 -0.00017 0.00000 -0.00080 -0.00091 1.90251 A39 1.86573 -0.00010 0.00000 -0.00139 -0.00140 1.86433 A40 1.54502 0.00015 0.00000 0.00004 0.00000 1.54502 A41 1.84223 0.00054 0.00000 0.01960 0.01964 1.86187 A42 2.22747 -0.00024 0.00000 -0.00800 -0.00799 2.21947 A43 1.90342 -0.00017 0.00000 -0.00083 -0.00094 1.90248 A44 1.99577 0.00010 0.00000 -0.00085 -0.00091 1.99486 A45 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A46 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A47 1.87554 0.00038 0.00000 -0.00168 -0.00193 1.87362 A48 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91641 -0.00023 0.00000 0.00262 0.00273 1.91914 A50 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A51 1.91639 -0.00023 0.00000 0.00262 0.00274 1.91912 A52 1.92298 0.00018 0.00000 -0.00304 -0.00310 1.91988 A53 1.05838 -0.00018 0.00000 0.00300 0.00299 1.06137 A54 1.80776 0.00013 0.00000 0.01491 0.01487 1.82264 A55 1.80808 0.00013 0.00000 0.01466 0.01462 1.82269 D1 -0.59912 -0.00025 0.00000 0.00029 0.00029 -0.59882 D2 2.98746 0.00015 0.00000 0.00876 0.00875 2.99622 D3 1.14016 -0.00022 0.00000 -0.00126 -0.00126 1.13890 D4 2.78468 -0.00015 0.00000 0.00176 0.00177 2.78645 D5 0.08808 0.00025 0.00000 0.01023 0.01023 0.09830 D6 -1.75922 -0.00012 0.00000 0.00022 0.00021 -1.75901 D7 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00006 D8 -2.90057 0.00009 0.00000 0.00136 0.00136 -2.89921 D9 2.90055 -0.00009 0.00000 -0.00128 -0.00128 2.89928 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.74872 0.00025 0.00000 -0.00018 -0.00019 2.74854 D12 -1.53669 0.00027 0.00000 -0.00153 -0.00153 -1.53822 D13 0.56732 0.00029 0.00000 -0.00015 -0.00016 0.56717 D14 -0.82259 -0.00014 0.00000 -0.00808 -0.00808 -0.83067 D15 1.17518 -0.00012 0.00000 -0.00943 -0.00943 1.16575 D16 -3.00399 -0.00011 0.00000 -0.00805 -0.00805 -3.01204 D17 0.96159 -0.00025 0.00000 -0.00313 -0.00315 0.95844 D18 2.95937 -0.00023 0.00000 -0.00449 -0.00450 2.95487 D19 -1.21981 -0.00022 0.00000 -0.00311 -0.00312 -1.22293 D20 -0.98793 0.00011 0.00000 0.00165 0.00166 -0.98628 D21 1.26495 -0.00010 0.00000 -0.00716 -0.00716 1.25779 D22 -3.01297 0.00010 0.00000 -0.00606 -0.00604 -3.01900 D23 1.13217 0.00004 0.00000 0.00096 0.00095 1.13312 D24 -2.89813 -0.00017 0.00000 -0.00785 -0.00787 -2.90600 D25 -0.89286 0.00003 0.00000 -0.00675 -0.00674 -0.89961 D26 -3.11267 -0.00001 0.00000 -0.00070 -0.00072 -3.11338 D27 -0.85979 -0.00022 0.00000 -0.00951 -0.00953 -0.86932 D28 1.14549 -0.00002 0.00000 -0.00841 -0.00841 1.13707 D29 0.59925 0.00025 0.00000 -0.00050 -0.00050 0.59874 D30 -2.78459 0.00015 0.00000 -0.00188 -0.00189 -2.78648 D31 -2.98754 -0.00015 0.00000 -0.00866 -0.00865 -2.99619 D32 -0.08819 -0.00025 0.00000 -0.01004 -0.01004 -0.09822 D33 -1.14029 0.00022 0.00000 0.00133 0.00134 -1.13895 D34 1.75906 0.00012 0.00000 -0.00005 -0.00005 1.75902 D35 -0.56765 -0.00029 0.00000 0.00050 0.00050 -0.56715 D36 -2.74909 -0.00025 0.00000 0.00056 0.00057 -2.74852 D37 1.53633 -0.00027 0.00000 0.00191 0.00191 1.53824 D38 3.00385 0.00011 0.00000 0.00811 0.00811 3.01196 D39 0.82241 0.00014 0.00000 0.00817 0.00818 0.83058 D40 -1.17536 0.00012 0.00000 0.00952 0.00952 -1.16584 D41 1.21963 0.00022 0.00000 0.00324 0.00325 1.22288 D42 -0.96182 0.00025 0.00000 0.00330 0.00332 -0.95849 D43 -2.95958 0.00023 0.00000 0.00465 0.00466 -2.95492 D44 -1.26461 0.00010 0.00000 0.00689 0.00689 -1.25772 D45 0.98827 -0.00011 0.00000 -0.00191 -0.00191 0.98635 D46 3.01329 -0.00010 0.00000 0.00579 0.00578 3.01907 D47 2.89849 0.00017 0.00000 0.00755 0.00757 2.90606 D48 -1.13182 -0.00004 0.00000 -0.00124 -0.00123 -1.13305 D49 0.89321 -0.00003 0.00000 0.00646 0.00645 0.89966 D50 0.86013 0.00022 0.00000 0.00922 0.00924 0.86937 D51 3.11300 0.00001 0.00000 0.00042 0.00044 3.11344 D52 -1.14516 0.00002 0.00000 0.00812 0.00813 -1.13703 D53 -1.77482 -0.00015 0.00000 -0.00472 -0.00468 -1.77950 D54 2.48852 -0.00013 0.00000 -0.00431 -0.00429 2.48423 D55 0.41802 -0.00011 0.00000 -0.00585 -0.00582 0.41220 D56 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00000 D57 2.16382 0.00000 0.00000 -0.00438 -0.00441 2.15941 D58 -2.08715 0.00000 0.00000 -0.00255 -0.00256 -2.08972 D59 -2.16334 0.00000 0.00000 0.00392 0.00395 -2.15939 D60 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00001 D61 2.03249 0.00000 0.00000 0.00156 0.00158 2.03407 D62 2.08761 0.00000 0.00000 0.00210 0.00211 2.08972 D63 -2.03195 0.00000 0.00000 -0.00209 -0.00210 -2.03406 D64 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D65 -0.45281 0.00013 0.00000 0.00663 0.00660 -0.44621 D66 1.26006 0.00019 0.00000 0.01615 0.01617 1.27623 D67 1.77434 0.00015 0.00000 0.00518 0.00514 1.77948 D68 -0.41857 0.00011 0.00000 0.00637 0.00634 -0.41223 D69 -2.48904 0.00013 0.00000 0.00482 0.00480 -2.48425 D70 0.45307 -0.00014 0.00000 -0.00687 -0.00685 0.44622 D71 -1.25928 -0.00019 0.00000 -0.01683 -0.01684 -1.27612 D72 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00004 D73 -1.77247 -0.00001 0.00000 0.00499 0.00501 -1.76746 D74 1.98369 0.00049 0.00000 0.02182 0.02183 2.00552 D75 1.77232 0.00001 0.00000 -0.00503 -0.00505 1.76727 D76 0.00001 0.00000 0.00000 -0.00017 -0.00017 -0.00016 D77 -2.52702 0.00050 0.00000 0.01666 0.01666 -2.51036 D78 -1.98395 -0.00049 0.00000 -0.02155 -0.02156 -2.00552 D79 2.52693 -0.00050 0.00000 -0.01668 -0.01668 2.51025 D80 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D81 -1.92387 0.00006 0.00000 0.01653 0.01648 -1.90739 D82 2.69170 -0.00041 0.00000 0.00751 0.00747 2.69917 D83 0.07529 0.00013 0.00000 0.02438 0.02439 0.09967 D84 1.92401 -0.00006 0.00000 -0.01666 -0.01660 1.90741 D85 -0.07512 -0.00013 0.00000 -0.02460 -0.02461 -0.09974 D86 -2.69165 0.00041 0.00000 -0.00745 -0.00741 -2.69906 D87 0.12030 0.00025 0.00000 0.03924 0.03926 0.15957 D88 2.20324 0.00038 0.00000 0.03785 0.03779 2.24103 D89 -1.96337 0.00043 0.00000 0.03561 0.03557 -1.92781 D90 -0.12037 -0.00025 0.00000 -0.03916 -0.03918 -0.15954 D91 -2.20330 -0.00038 0.00000 -0.03777 -0.03771 -2.24102 D92 1.96332 -0.00043 0.00000 -0.03553 -0.03549 1.92784 D93 0.48298 0.00017 0.00000 -0.00306 -0.00321 0.47977 D94 1.57521 0.00002 0.00000 0.00439 0.00439 1.57960 D95 -1.57550 -0.00002 0.00000 -0.00414 -0.00414 -1.57965 D96 -0.48328 -0.00017 0.00000 0.00332 0.00346 -0.47982 D97 2.59534 0.00007 0.00000 -0.00360 -0.00367 2.59167 D98 -2.59562 -0.00007 0.00000 0.00386 0.00393 -2.59169 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043659 0.001800 NO RMS Displacement 0.008619 0.001200 NO Predicted change in Energy=-1.127924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119137 -0.703469 -0.656380 2 6 0 1.176730 -1.364879 0.115793 3 6 0 1.176454 1.364995 0.117220 4 6 0 2.118965 0.704589 -0.655665 5 1 0 2.684810 -1.243174 -1.413451 6 1 0 2.684499 1.245202 -1.412192 7 6 0 0.726306 -0.779889 1.438719 8 1 0 -0.257076 -1.185527 1.700545 9 1 0 1.413217 -1.142883 2.215899 10 6 0 0.726151 0.778537 1.439532 11 1 0 -0.257311 1.183707 1.701789 12 1 0 1.412995 1.140853 2.217090 13 1 0 1.074346 2.445192 0.023284 14 1 0 1.074908 -2.445009 0.020777 15 6 0 -0.740016 0.694801 -1.000711 16 1 0 -0.460779 1.346071 -1.812119 17 6 0 -0.739840 -0.694026 -1.001366 18 1 0 -0.460554 -1.344422 -1.813463 19 8 0 -1.820708 -1.148124 -0.249078 20 8 0 -1.820941 1.147953 -0.247972 21 6 0 -2.427000 -0.000432 0.338870 22 1 0 -3.504597 -0.000434 0.127695 23 1 0 -2.256765 -0.000929 1.424333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386306 0.000000 3 C 2.401177 2.729875 0.000000 4 C 1.408058 2.401177 1.386295 0.000000 5 H 1.088312 2.151210 3.379444 2.165226 0.000000 6 H 2.165227 3.379442 2.151198 1.088313 2.488377 7 C 2.516994 1.515001 2.559203 2.920551 3.490737 8 H 3.381400 2.144622 3.326723 3.843154 4.284272 9 H 2.990216 2.125007 3.278714 3.486705 3.846971 10 C 2.920548 2.559207 1.514996 2.516992 4.007889 11 H 3.843163 3.326733 2.144623 3.381395 4.924485 12 H 3.486687 3.278714 2.125005 2.990224 4.525696 13 H 3.386384 3.812569 1.089071 2.140537 4.273388 14 H 2.140541 1.089071 3.812577 3.386384 2.468441 15 C 3.201325 3.027008 2.317712 2.879743 3.956708 16 H 3.491750 3.707767 2.530462 2.898959 4.093636 17 C 2.879732 2.317614 3.027042 3.201312 3.492794 18 H 2.899046 2.530444 3.707866 3.491827 3.172314 19 O 3.985724 3.027334 3.928476 4.372514 4.654513 20 O 4.372502 3.928446 3.027350 3.985679 5.232363 21 C 4.706607 3.859838 3.859844 4.706585 5.544875 22 H 5.721488 4.876134 4.876140 5.721464 6.498330 23 H 4.896065 3.919379 3.919347 4.896035 5.832268 6 7 8 9 10 6 H 0.000000 7 C 4.007894 0.000000 8 H 4.924473 1.095506 0.000000 9 H 4.525722 1.098918 1.748510 0.000000 10 C 3.490735 1.558426 2.211879 2.183269 0.000000 11 H 4.284263 2.211881 2.369234 2.909982 1.095509 12 H 3.846986 2.183267 2.909982 2.283736 1.098919 13 H 2.468433 3.539171 4.215211 4.218610 2.214663 14 H 4.273388 2.214657 2.486382 2.574596 3.539173 15 C 3.492787 3.205562 3.326507 4.284866 2.848060 16 H 3.172206 4.061629 4.334662 5.092316 3.507724 17 C 3.956701 2.847977 2.788361 3.897169 3.205551 18 H 4.093719 3.507708 3.523478 4.448302 4.061674 19 O 5.232374 3.077585 2.499474 4.066252 3.612467 20 O 4.654445 3.612474 3.418702 4.666730 3.077631 21 C 5.544839 3.429367 2.822619 4.424443 3.429374 22 H 6.498290 4.497429 3.797986 5.463578 4.497437 23 H 5.832222 3.083131 2.340581 3.924207 3.083113 11 12 13 14 15 11 H 0.000000 12 H 1.748512 0.000000 13 H 2.486370 2.574639 0.000000 14 H 4.215233 4.218589 4.890201 0.000000 15 C 2.788466 3.897264 2.721093 3.767731 0.000000 16 H 3.523537 4.448333 2.633131 4.482202 1.077269 17 C 3.326524 4.284850 3.767740 2.721035 1.388827 18 H 4.334713 5.092360 4.482269 2.633130 2.212938 19 O 3.418702 4.666715 4.622493 3.184230 2.264778 20 O 2.499557 4.066315 3.184194 4.622504 1.392969 21 C 2.822637 4.424454 4.282533 4.282581 2.263568 22 H 3.798003 5.463590 5.192177 5.192230 3.065870 23 H 2.340546 3.924189 4.363799 4.363891 2.943706 16 17 18 19 20 16 H 0.000000 17 C 2.212960 0.000000 18 H 2.690494 1.077273 0.000000 19 O 3.242455 1.392989 2.082271 0.000000 20 O 2.082269 2.264788 3.242429 2.296078 0.000000 21 C 3.210272 2.263584 3.210258 1.424946 1.424949 22 H 3.852374 3.065898 3.852349 2.072350 2.072346 23 H 3.938858 2.943716 3.938867 2.075213 2.075206 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098731 1.799544 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110604 -0.704014 -0.723624 2 6 0 1.194035 -1.364935 0.079451 3 6 0 1.194062 1.364940 0.079517 4 6 0 2.110587 0.704044 -0.723610 5 1 0 2.651027 -1.244159 -1.498615 6 1 0 2.650991 1.244219 -1.498595 7 6 0 0.787409 -0.779236 1.416179 8 1 0 -0.186869 -1.184635 1.710402 9 1 0 1.499470 -1.141918 2.170534 10 6 0 0.787428 0.779190 1.416214 11 1 0 -0.186842 1.184599 1.710465 12 1 0 1.499501 1.141818 2.170586 13 1 0 1.089022 2.445101 -0.011552 14 1 0 1.089043 -2.445101 -0.011623 15 6 0 -0.758194 0.694400 -0.974457 16 1 0 -0.505727 1.345235 -1.794934 17 6 0 -0.758170 -0.694427 -0.974421 18 1 0 -0.505799 -1.345259 -1.794935 19 8 0 -1.813759 -1.148031 -0.186770 20 8 0 -1.813740 1.148046 -0.186810 21 6 0 -2.400283 0.000021 0.420220 22 1 0 -3.484241 0.000032 0.244592 23 1 0 -2.194448 0.000046 1.499499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093558 1.0139417 0.9497317 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 650.6367534531 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= 1.05D-03 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= 0.999998 0.000143 -0.002123 0.000028 Ang= 0.24 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) = -500.488665552 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045326 -0.000065470 0.000007737 2 6 0.000359285 0.000048305 -0.000025582 3 6 0.000353771 -0.000044800 -0.000027823 4 6 -0.000038643 0.000063124 0.000008206 5 1 0.000015172 -0.000007298 0.000024074 6 1 0.000015435 0.000006947 0.000024271 7 6 0.000000432 0.000014706 0.000017075 8 1 -0.000011561 0.000089621 0.000077743 9 1 0.000024364 0.000003049 -0.000048533 10 6 -0.000001009 -0.000015174 0.000017862 11 1 -0.000010116 -0.000090098 0.000076863 12 1 0.000023790 -0.000002621 -0.000048822 13 1 -0.000033664 -0.000005963 0.000011598 14 1 -0.000035177 0.000006156 0.000010255 15 6 -0.000279970 -0.000244161 0.000052982 16 1 0.000051349 0.000006034 0.000045434 17 6 -0.000289457 0.000243750 0.000047877 18 1 0.000053002 -0.000006259 0.000047107 19 8 -0.000162466 0.000157988 0.000216536 20 8 -0.000166828 -0.000156721 0.000216020 21 6 -0.000092657 -0.000000195 -0.000606221 22 1 0.000071762 -0.000000545 -0.000029279 23 1 0.000198511 -0.000000376 -0.000115380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606221 RMS 0.000134051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325152 RMS 0.000062356 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00119 0.00208 0.00370 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15477 0.16221 Eigenvalues --- 0.16905 0.18876 0.22984 0.23901 0.25514 Eigenvalues --- 0.26023 0.27569 0.28223 0.29810 0.30386 Eigenvalues --- 0.30983 0.32064 0.33284 0.33970 0.35161 Eigenvalues --- 0.35181 0.36040 0.36144 0.38804 0.38926 Eigenvalues --- 0.40717 0.40975 0.43207 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 -0.56341 -0.56313 -0.17310 0.17309 0.14710 D82 R20 D75 D73 D29 1 -0.14709 0.13291 0.11383 -0.11382 0.10525 RFO step: Lambda0=2.418177179D-06 Lambda=-8.03196718D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186964 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.00007 0.00000 0.00040 0.00040 2.62014 R2 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 4.37966 0.00024 0.00000 -0.00205 -0.00205 4.37761 R7 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R8 2.86293 -0.00003 0.00000 0.00029 0.00029 2.86322 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37984 0.00024 0.00000 -0.00278 -0.00278 4.37706 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42306 0.00003 0.00000 0.01171 0.01172 4.43477 R16 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R17 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R18 4.42299 0.00003 0.00000 0.01179 0.01180 4.43479 R19 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03578 R20 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R21 2.63233 -0.00001 0.00000 -0.00012 -0.00012 2.63221 R22 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R23 2.63237 -0.00001 0.00000 -0.00021 -0.00021 2.63216 R24 2.69276 -0.00033 0.00000 -0.00112 -0.00112 2.69164 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 A1 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A2 2.09926 0.00001 0.00000 0.00007 0.00007 2.09934 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 2.09933 0.00002 0.00000 -0.00029 -0.00029 2.09904 A5 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08073 A6 1.72700 0.00007 0.00000 0.00037 0.00037 1.72737 A7 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01640 A8 1.63412 -0.00006 0.00000 0.00079 0.00079 1.63492 A9 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A10 2.09935 0.00002 0.00000 -0.00035 -0.00036 2.09899 A11 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A12 1.72694 0.00007 0.00000 0.00053 0.00053 1.72747 A13 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A14 1.63413 -0.00006 0.00000 0.00091 0.00091 1.63504 A15 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A16 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06750 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A19 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A20 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A21 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A22 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A23 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A24 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A25 2.15473 0.00002 0.00000 0.00110 0.00109 2.15582 A26 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A27 1.90986 0.00000 0.00000 0.00061 0.00061 1.91047 A28 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A29 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94904 A30 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A31 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A32 2.15475 0.00002 0.00000 0.00105 0.00104 2.15579 A33 1.54495 -0.00007 0.00000 -0.00018 -0.00018 1.54477 A34 1.86428 -0.00002 0.00000 0.00004 0.00004 1.86431 A35 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A36 2.21952 0.00003 0.00000 -0.00109 -0.00109 2.21843 A37 1.99489 -0.00001 0.00000 -0.00019 -0.00019 1.99470 A38 1.90251 -0.00002 0.00000 -0.00030 -0.00031 1.90221 A39 1.86433 -0.00002 0.00000 -0.00014 -0.00014 1.86419 A40 1.54502 -0.00007 0.00000 -0.00043 -0.00043 1.54459 A41 1.86187 0.00011 0.00000 0.00294 0.00294 1.86481 A42 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21852 A43 1.90248 -0.00002 0.00000 -0.00021 -0.00021 1.90227 A44 1.99486 -0.00001 0.00000 -0.00010 -0.00010 1.99476 A45 1.86546 -0.00006 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87362 0.00017 0.00000 0.00070 0.00069 1.87431 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A49 1.91914 -0.00013 0.00000 -0.00116 -0.00116 1.91798 A50 1.91578 -0.00001 0.00000 0.00039 0.00039 1.91617 A51 1.91912 -0.00013 0.00000 -0.00112 -0.00112 1.91800 A52 1.91988 0.00011 0.00000 0.00081 0.00081 1.92069 A53 1.06137 -0.00005 0.00000 -0.00406 -0.00405 1.05732 A54 1.82264 0.00011 0.00000 0.00109 0.00108 1.82372 A55 1.82269 0.00011 0.00000 0.00105 0.00104 1.82373 D1 -0.59882 0.00001 0.00000 -0.00124 -0.00124 -0.60006 D2 2.99622 0.00000 0.00000 0.00061 0.00061 2.99683 D3 1.13890 -0.00002 0.00000 -0.00014 -0.00014 1.13876 D4 2.78645 0.00000 0.00000 -0.00206 -0.00206 2.78439 D5 0.09830 -0.00001 0.00000 -0.00021 -0.00021 0.09809 D6 -1.75901 -0.00003 0.00000 -0.00096 -0.00096 -1.75998 D7 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D8 -2.89921 -0.00001 0.00000 -0.00079 -0.00079 -2.90000 D9 2.89928 0.00001 0.00000 0.00066 0.00066 2.89994 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.74854 -0.00001 0.00000 0.00044 0.00044 2.74897 D12 -1.53822 0.00002 0.00000 0.00108 0.00108 -1.53714 D13 0.56717 0.00000 0.00000 0.00117 0.00117 0.56834 D14 -0.83067 -0.00001 0.00000 -0.00125 -0.00126 -0.83193 D15 1.16575 0.00002 0.00000 -0.00062 -0.00062 1.16514 D16 -3.01204 0.00001 0.00000 -0.00052 -0.00052 -3.01256 D17 0.95844 -0.00006 0.00000 -0.00042 -0.00042 0.95802 D18 2.95487 -0.00003 0.00000 0.00022 0.00022 2.95509 D19 -1.22293 -0.00005 0.00000 0.00031 0.00031 -1.22262 D20 -0.98628 0.00000 0.00000 -0.00008 -0.00008 -0.98636 D21 1.25779 0.00000 0.00000 -0.00128 -0.00128 1.25650 D22 -3.01900 -0.00002 0.00000 -0.00120 -0.00120 -3.02020 D23 1.13312 0.00002 0.00000 -0.00013 -0.00014 1.13299 D24 -2.90600 0.00002 0.00000 -0.00134 -0.00134 -2.90734 D25 -0.89961 0.00000 0.00000 -0.00125 -0.00125 -0.90086 D26 -3.11338 -0.00001 0.00000 -0.00028 -0.00028 -3.11367 D27 -0.86932 -0.00001 0.00000 -0.00149 -0.00149 -0.87081 D28 1.13707 -0.00003 0.00000 -0.00140 -0.00140 1.13567 D29 0.59874 -0.00001 0.00000 0.00147 0.00147 0.60021 D30 -2.78648 0.00000 0.00000 0.00217 0.00217 -2.78430 D31 -2.99619 0.00000 0.00000 -0.00073 -0.00073 -2.99692 D32 -0.09822 0.00001 0.00000 -0.00003 -0.00003 -0.09826 D33 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13880 D34 1.75902 0.00003 0.00000 0.00086 0.00086 1.75987 D35 -0.56715 0.00000 0.00000 -0.00142 -0.00142 -0.56857 D36 -2.74852 0.00001 0.00000 -0.00068 -0.00068 -2.74920 D37 1.53824 -0.00002 0.00000 -0.00132 -0.00132 1.53692 D38 3.01196 -0.00001 0.00000 0.00062 0.00062 3.01258 D39 0.83058 0.00001 0.00000 0.00136 0.00137 0.83195 D40 -1.16584 -0.00002 0.00000 0.00072 0.00072 -1.16512 D41 1.22288 0.00005 0.00000 -0.00030 -0.00030 1.22258 D42 -0.95849 0.00006 0.00000 0.00043 0.00044 -0.95805 D43 -2.95492 0.00003 0.00000 -0.00021 -0.00021 -2.95513 D44 -1.25772 0.00000 0.00000 0.00125 0.00125 -1.25647 D45 0.98635 0.00000 0.00000 0.00003 0.00003 0.98639 D46 3.01907 0.00002 0.00000 0.00117 0.00117 3.02024 D47 2.90606 -0.00002 0.00000 0.00132 0.00132 2.90738 D48 -1.13305 -0.00002 0.00000 0.00010 0.00010 -1.13295 D49 0.89966 0.00000 0.00000 0.00124 0.00124 0.90090 D50 0.86937 0.00001 0.00000 0.00148 0.00148 0.87084 D51 3.11344 0.00001 0.00000 0.00026 0.00026 3.11370 D52 -1.13703 0.00003 0.00000 0.00139 0.00139 -1.13563 D53 -1.77950 0.00005 0.00000 0.00534 0.00534 -1.77416 D54 2.48423 0.00005 0.00000 0.00508 0.00508 2.48931 D55 0.41220 0.00004 0.00000 0.00498 0.00498 0.41719 D56 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D57 2.15941 -0.00001 0.00000 0.00016 0.00016 2.15956 D58 -2.08972 0.00001 0.00000 0.00031 0.00031 -2.08941 D59 -2.15939 0.00001 0.00000 0.00007 0.00007 -2.15933 D60 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D61 2.03407 0.00003 0.00000 0.00026 0.00026 2.03433 D62 2.08972 -0.00001 0.00000 -0.00006 -0.00006 2.08967 D63 -2.03406 -0.00003 0.00000 -0.00002 -0.00002 -2.03408 D64 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 D65 -0.44621 -0.00004 0.00000 -0.00509 -0.00509 -0.45130 D66 1.27623 0.00002 0.00000 -0.00516 -0.00516 1.27107 D67 1.77948 -0.00005 0.00000 -0.00550 -0.00550 1.77398 D68 -0.41223 -0.00004 0.00000 -0.00514 -0.00514 -0.41736 D69 -2.48425 -0.00004 0.00000 -0.00526 -0.00526 -2.48950 D70 0.44622 0.00004 0.00000 0.00516 0.00515 0.45138 D71 -1.27612 -0.00002 0.00000 0.00516 0.00516 -1.27096 D72 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D73 -1.76746 0.00010 0.00000 0.00116 0.00116 -1.76630 D74 2.00552 0.00011 0.00000 0.00328 0.00328 2.00880 D75 1.76727 -0.00010 0.00000 -0.00068 -0.00068 1.76659 D76 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 D77 -2.51036 0.00001 0.00000 0.00257 0.00257 -2.50779 D78 -2.00552 -0.00011 0.00000 -0.00336 -0.00336 -2.00887 D79 2.51025 -0.00001 0.00000 -0.00223 -0.00223 2.50802 D80 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D81 -1.90739 -0.00008 0.00000 -0.00192 -0.00192 -1.90931 D82 2.69917 -0.00005 0.00000 -0.00311 -0.00311 2.69606 D83 0.09967 -0.00005 0.00000 -0.00045 -0.00045 0.09922 D84 1.90741 0.00008 0.00000 0.00189 0.00189 1.90929 D85 -0.09974 0.00005 0.00000 0.00062 0.00062 -0.09911 D86 -2.69906 0.00005 0.00000 0.00278 0.00278 -2.69627 D87 0.15957 -0.00006 0.00000 -0.00081 -0.00081 0.15876 D88 2.24103 0.00002 0.00000 0.00028 0.00028 2.24132 D89 -1.92781 0.00007 0.00000 0.00079 0.00079 -1.92702 D90 -0.15954 0.00006 0.00000 0.00074 0.00074 -0.15880 D91 -2.24102 -0.00002 0.00000 -0.00033 -0.00033 -2.24135 D92 1.92784 -0.00007 0.00000 -0.00087 -0.00087 1.92696 D93 0.47977 0.00003 0.00000 0.00172 0.00172 0.48149 D94 1.57960 0.00002 0.00000 -0.00218 -0.00218 1.57742 D95 -1.57965 -0.00002 0.00000 0.00224 0.00224 -1.57740 D96 -0.47982 -0.00003 0.00000 -0.00166 -0.00165 -0.48147 D97 2.59167 0.00001 0.00000 0.00196 0.00195 2.59362 D98 -2.59169 -0.00001 0.00000 -0.00194 -0.00194 -2.59363 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009968 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.806809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118896 -0.703345 -0.657136 2 6 0 1.176658 -1.364618 0.115738 3 6 0 1.176209 1.364664 0.117047 4 6 0 2.118706 0.704446 -0.656443 5 1 0 2.684675 -1.243324 -1.413918 6 1 0 2.684336 1.245329 -1.412689 7 6 0 0.728415 -0.779793 1.439635 8 1 0 -0.254843 -1.184597 1.703289 9 1 0 1.416706 -1.143033 2.215425 10 6 0 0.728250 0.778403 1.440418 11 1 0 -0.255062 1.182729 1.704594 12 1 0 1.416565 1.141013 2.216478 13 1 0 1.074372 2.444949 0.023757 14 1 0 1.075058 -2.444826 0.021316 15 6 0 -0.740070 0.695033 -0.998501 16 1 0 -0.460695 1.345413 -1.810599 17 6 0 -0.740003 -0.694157 -0.999251 18 1 0 -0.460346 -1.343703 -1.811910 19 8 0 -1.822694 -1.147903 -0.249584 20 8 0 -1.822901 1.147797 -0.248388 21 6 0 -2.430332 -0.000407 0.335919 22 1 0 -3.507381 -0.000400 0.122420 23 1 0 -2.261588 -0.000970 1.421533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386517 0.000000 3 C 2.400975 2.729282 0.000000 4 C 1.407791 2.400988 1.386534 0.000000 5 H 1.088302 2.151436 3.379486 2.165155 0.000000 6 H 2.165158 3.379497 2.151460 1.088301 2.488653 7 C 2.517087 1.515138 2.558994 2.920516 3.490641 8 H 3.381989 2.145209 3.326079 3.843248 4.284996 9 H 2.989649 2.124949 3.278653 3.486202 3.845768 10 C 2.920481 2.558981 1.515150 2.517075 4.007770 11 H 3.843269 3.326148 2.145213 3.382014 4.924723 12 H 3.486055 3.278544 2.124947 2.989526 4.524703 13 H 3.386207 3.812049 1.089077 2.140714 4.273563 14 H 2.140712 1.089076 3.812034 3.386218 2.468677 15 C 3.200887 3.026142 2.316243 2.879183 3.957105 16 H 3.490297 3.706206 2.528961 2.897624 4.092953 17 C 2.879310 2.316529 3.026009 3.200910 3.493129 18 H 2.897594 2.529040 3.706001 3.490205 3.171692 19 O 3.987463 3.029280 3.929482 4.373942 4.656303 20 O 4.373964 3.929652 3.029065 3.987397 5.233943 21 C 4.709114 3.862632 3.862442 4.709071 5.547078 22 H 5.723358 4.878663 4.878467 5.723311 6.499750 23 H 4.899269 3.922521 3.922382 4.899242 5.835130 6 7 8 9 10 6 H 0.000000 7 C 4.007803 0.000000 8 H 4.924696 1.095526 0.000000 9 H 4.524860 1.098881 1.748739 0.000000 10 C 3.490632 1.558196 2.211095 2.183237 0.000000 11 H 4.285023 2.211091 2.367327 2.909454 1.095522 12 H 3.845643 2.183238 2.909542 2.284046 1.098878 13 H 2.468694 3.538835 4.214409 4.218318 2.214521 14 H 4.273568 2.214526 2.487136 2.574005 3.538832 15 C 3.492983 3.205630 3.326879 4.284798 2.848024 16 H 3.171682 4.061342 4.334828 5.091745 3.507735 17 C 3.957098 2.848113 2.789200 3.897053 3.205649 18 H 4.092858 3.507662 3.524793 4.447810 4.061248 19 O 5.233898 3.081740 2.504639 4.070627 3.615809 20 O 4.656210 3.615831 3.421682 4.670474 3.081702 21 C 5.547009 3.435595 2.829268 4.431461 3.435565 22 H 6.499673 4.503829 3.805321 5.471098 4.503800 23 H 5.835086 3.089824 2.346781 3.932483 3.089807 11 12 13 14 15 11 H 0.000000 12 H 1.748743 0.000000 13 H 2.487127 2.573979 0.000000 14 H 4.214475 4.218246 4.889775 0.000000 15 C 2.789230 3.896930 2.720187 3.767417 0.000000 16 H 3.524958 4.447835 2.632541 4.481111 1.077287 17 C 3.326957 4.284804 3.767291 2.720449 1.389190 18 H 4.334836 5.091613 4.480950 2.632613 2.212764 19 O 3.421714 4.670481 4.623450 3.186278 2.264810 20 O 2.504691 4.070596 3.186041 4.623618 1.392906 21 C 2.829291 4.431474 4.284876 4.285081 2.263029 22 H 3.805345 5.471119 5.194412 5.194631 3.065632 23 H 2.346788 3.932540 4.366340 4.366491 2.942108 16 17 18 19 20 16 H 0.000000 17 C 2.212723 0.000000 18 H 2.689116 1.077280 0.000000 19 O 3.241671 1.392877 2.082112 0.000000 20 O 2.082105 2.264786 3.241717 2.295700 0.000000 21 C 3.209088 2.263003 3.209121 1.424353 1.424345 22 H 3.850983 3.065588 3.851041 2.072033 2.072034 23 H 3.937339 2.942095 3.937329 2.073816 2.073824 21 22 23 21 C 0.000000 22 H 1.098005 0.000000 23 H 1.098651 1.799915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110243 -0.703760 -0.725806 2 6 0 1.194402 -1.364647 0.078491 3 6 0 1.194163 1.364635 0.078694 4 6 0 2.110163 0.704031 -0.725684 5 1 0 2.650303 -1.244090 -1.500906 6 1 0 2.650157 1.244563 -1.500688 7 6 0 0.790826 -0.779248 1.416429 8 1 0 -0.183067 -1.183872 1.713061 9 1 0 1.504714 -1.142222 2.168860 10 6 0 0.790781 0.778948 1.416578 11 1 0 -0.183097 1.183455 1.713400 12 1 0 1.504747 1.141823 2.168979 13 1 0 1.089322 2.444889 -0.011574 14 1 0 1.089629 -2.444886 -0.012029 15 6 0 -0.758474 0.694691 -0.971717 16 1 0 -0.506439 1.344719 -1.792990 17 6 0 -0.758516 -0.694499 -0.971898 18 1 0 -0.506298 -1.344398 -1.793208 19 8 0 -1.815497 -1.147858 -0.186173 20 8 0 -1.815524 1.147842 -0.185913 21 6 0 -2.403097 -0.000078 0.418898 22 1 0 -3.486697 -0.000078 0.241624 23 1 0 -2.198056 -0.000210 1.498246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100618 1.0129608 0.9488572 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 650.5606739996 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= 1.05D-03 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 -0.000048 -0.000344 -0.000014 Ang= -0.04 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) = -500.488668679 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030461 -0.000053164 0.000003234 2 6 0.000100500 0.000009551 0.000022900 3 6 0.000109708 -0.000010792 0.000024413 4 6 -0.000037043 0.000053700 0.000006051 5 1 0.000005100 -0.000004332 0.000008337 6 1 0.000004927 0.000004585 0.000008056 7 6 -0.000006217 -0.000002088 -0.000033684 8 1 0.000004827 0.000010653 0.000046264 9 1 0.000011832 -0.000000181 -0.000006464 10 6 -0.000006635 0.000002241 -0.000037456 11 1 0.000003186 -0.000010560 0.000047549 12 1 0.000012306 0.000000448 -0.000006452 13 1 -0.000029718 -0.000006044 -0.000014654 14 1 -0.000027101 0.000005619 -0.000013412 15 6 -0.000061772 -0.000133125 -0.000036602 16 1 0.000025093 0.000017710 0.000033237 17 6 -0.000048864 0.000131806 -0.000032712 18 1 0.000021723 -0.000017851 0.000030490 19 8 0.000011860 -0.000069854 -0.000021368 20 8 0.000013187 0.000070309 -0.000019692 21 6 -0.000095800 0.000000632 -0.000004023 22 1 0.000003237 0.000000417 -0.000014690 23 1 0.000016127 0.000000319 0.000010675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133125 RMS 0.000039881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050804 RMS 0.000013021 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04017 0.00053 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01810 0.01976 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06162 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15477 0.16192 Eigenvalues --- 0.16905 0.18894 0.23027 0.23901 0.25515 Eigenvalues --- 0.26020 0.27565 0.28223 0.29802 0.30386 Eigenvalues --- 0.30982 0.32062 0.33288 0.33981 0.35161 Eigenvalues --- 0.35181 0.36040 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40981 0.43200 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56765 -0.56552 -0.17002 0.16877 0.14648 D82 R20 D73 D75 D1 1 -0.14534 0.13203 -0.11864 0.11698 -0.10496 RFO step: Lambda0=2.337791766D-07 Lambda=-1.02925502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122236 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 -0.00004 0.00000 0.00028 0.00028 2.62042 R2 2.66034 0.00003 0.00000 -0.00007 -0.00007 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.86320 -0.00001 0.00000 0.00001 0.00001 2.86321 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 4.37761 0.00004 0.00000 -0.00330 -0.00330 4.37430 R7 2.62017 -0.00004 0.00000 0.00008 0.00008 2.62025 R8 2.86322 -0.00001 0.00000 -0.00013 -0.00013 2.86309 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 4.37706 0.00004 0.00000 -0.00010 -0.00010 4.37697 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43477 0.00002 0.00000 0.00904 0.00904 4.44382 R16 2.07024 0.00002 0.00000 0.00005 0.00005 2.07028 R17 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R18 4.43479 0.00001 0.00000 0.00891 0.00891 4.44370 R19 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63221 0.00002 0.00000 -0.00012 -0.00012 2.63209 R22 2.03576 -0.00001 0.00000 0.00002 0.00002 2.03578 R23 2.63216 0.00002 0.00000 0.00022 0.00022 2.63237 R24 2.69164 0.00003 0.00000 0.00029 0.00028 2.69192 R25 2.69162 0.00003 0.00000 0.00039 0.00039 2.69202 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 2.06754 0.00000 0.00000 -0.00024 -0.00024 2.06730 A2 2.09934 0.00000 0.00000 0.00010 0.00010 2.09943 A3 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A4 2.09904 0.00000 0.00000 -0.00051 -0.00051 2.09853 A5 2.08073 0.00000 0.00000 0.00009 0.00009 2.08081 A6 1.72737 0.00000 0.00000 0.00026 0.00026 1.72763 A7 2.01640 0.00000 0.00000 -0.00005 -0.00005 2.01635 A8 1.63492 0.00000 0.00000 0.00129 0.00129 1.63620 A9 1.73975 -0.00001 0.00000 -0.00048 -0.00049 1.73926 A10 2.09899 0.00000 0.00000 -0.00017 -0.00017 2.09882 A11 2.08070 0.00000 0.00000 0.00020 0.00020 2.08091 A12 1.72747 0.00000 0.00000 -0.00037 -0.00037 1.72710 A13 2.01638 0.00000 0.00000 0.00011 0.00011 2.01648 A14 1.63504 0.00000 0.00000 0.00057 0.00057 1.63560 A15 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A17 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A18 2.09935 0.00000 0.00000 -0.00001 -0.00001 2.09934 A19 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A20 1.87966 -0.00001 0.00000 -0.00032 -0.00032 1.87935 A21 1.96759 0.00000 0.00000 -0.00004 -0.00004 1.96754 A22 1.84432 0.00000 0.00000 -0.00003 -0.00003 1.84428 A23 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94888 A24 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A25 2.15582 0.00001 0.00000 -0.00004 -0.00004 2.15577 A26 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A27 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A28 1.87965 -0.00001 0.00000 -0.00019 -0.00019 1.87946 A29 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A30 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A31 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A32 2.15579 0.00001 0.00000 0.00017 0.00017 2.15595 A33 1.54477 -0.00002 0.00000 -0.00104 -0.00104 1.54373 A34 1.86431 0.00000 0.00000 -0.00030 -0.00030 1.86402 A35 1.86483 0.00000 0.00000 0.00065 0.00065 1.86548 A36 2.21843 0.00001 0.00000 0.00024 0.00024 2.21867 A37 1.99470 -0.00002 0.00000 -0.00003 -0.00003 1.99467 A38 1.90221 0.00002 0.00000 0.00027 0.00027 1.90247 A39 1.86419 0.00000 0.00000 0.00042 0.00042 1.86461 A40 1.54459 -0.00002 0.00000 0.00002 0.00002 1.54461 A41 1.86481 0.00000 0.00000 0.00082 0.00082 1.86562 A42 2.21852 0.00001 0.00000 -0.00030 -0.00030 2.21822 A43 1.90227 0.00002 0.00000 -0.00008 -0.00008 1.90219 A44 1.99476 -0.00002 0.00000 -0.00037 -0.00037 1.99439 A45 1.86544 -0.00001 0.00000 0.00004 0.00004 1.86549 A46 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91616 0.00000 0.00000 0.00002 0.00002 1.91618 A49 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A50 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91611 A51 1.91800 -0.00001 0.00000 -0.00015 -0.00015 1.91785 A52 1.92069 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05732 -0.00001 0.00000 -0.00253 -0.00252 1.05480 A54 1.82372 0.00001 0.00000 -0.00014 -0.00014 1.82357 A55 1.82373 0.00001 0.00000 -0.00032 -0.00032 1.82342 D1 -0.60006 0.00000 0.00000 -0.00145 -0.00145 -0.60151 D2 2.99683 -0.00001 0.00000 -0.00028 -0.00028 2.99654 D3 1.13876 0.00000 0.00000 0.00010 0.00010 1.13886 D4 2.78439 0.00000 0.00000 -0.00132 -0.00132 2.78308 D5 0.09809 -0.00001 0.00000 -0.00014 -0.00014 0.09795 D6 -1.75998 0.00000 0.00000 0.00024 0.00024 -1.75973 D7 -0.00006 0.00000 0.00000 0.00042 0.00042 0.00036 D8 -2.90000 0.00000 0.00000 0.00014 0.00014 -2.89986 D9 2.89994 0.00000 0.00000 0.00028 0.00028 2.90022 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.74897 0.00000 0.00000 0.00187 0.00187 2.75084 D12 -1.53714 0.00000 0.00000 0.00199 0.00199 -1.53516 D13 0.56834 0.00000 0.00000 0.00162 0.00162 0.56996 D14 -0.83193 0.00001 0.00000 0.00078 0.00078 -0.83115 D15 1.16514 0.00001 0.00000 0.00090 0.00090 1.16603 D16 -3.01256 0.00001 0.00000 0.00053 0.00053 -3.01203 D17 0.95802 0.00000 0.00000 0.00088 0.00087 0.95889 D18 2.95509 0.00000 0.00000 0.00099 0.00099 2.95608 D19 -1.22262 0.00000 0.00000 0.00063 0.00063 -1.22199 D20 -0.98636 0.00000 0.00000 -0.00021 -0.00022 -0.98657 D21 1.25650 0.00000 0.00000 -0.00044 -0.00044 1.25607 D22 -3.02020 -0.00002 0.00000 -0.00073 -0.00073 -3.02093 D23 1.13299 0.00000 0.00000 -0.00040 -0.00040 1.13258 D24 -2.90734 0.00001 0.00000 -0.00063 -0.00063 -2.90796 D25 -0.90086 -0.00002 0.00000 -0.00092 -0.00092 -0.90178 D26 -3.11367 0.00000 0.00000 -0.00024 -0.00024 -3.11391 D27 -0.87081 0.00001 0.00000 -0.00046 -0.00046 -0.87127 D28 1.13567 -0.00002 0.00000 -0.00076 -0.00076 1.13492 D29 0.60021 0.00000 0.00000 0.00047 0.00047 0.60069 D30 -2.78430 0.00000 0.00000 0.00076 0.00076 -2.78354 D31 -2.99692 0.00001 0.00000 0.00084 0.00084 -2.99608 D32 -0.09826 0.00001 0.00000 0.00113 0.00113 -0.09712 D33 -1.13880 0.00000 0.00000 0.00007 0.00007 -1.13872 D34 1.75987 0.00000 0.00000 0.00037 0.00037 1.76024 D35 -0.56857 0.00000 0.00000 -0.00022 -0.00022 -0.56879 D36 -2.74920 0.00000 0.00000 -0.00047 -0.00046 -2.74966 D37 1.53692 0.00000 0.00000 -0.00055 -0.00055 1.53636 D38 3.01258 -0.00001 0.00000 -0.00061 -0.00061 3.01197 D39 0.83195 -0.00001 0.00000 -0.00085 -0.00085 0.83110 D40 -1.16512 -0.00001 0.00000 -0.00094 -0.00094 -1.16606 D41 1.22258 0.00000 0.00000 -0.00035 -0.00035 1.22223 D42 -0.95805 0.00000 0.00000 -0.00059 -0.00059 -0.95864 D43 -2.95513 0.00000 0.00000 -0.00068 -0.00068 -2.95580 D44 -1.25647 0.00000 0.00000 0.00024 0.00024 -1.25623 D45 0.98639 0.00000 0.00000 0.00005 0.00005 0.98644 D46 3.02024 0.00002 0.00000 0.00053 0.00053 3.02077 D47 2.90738 -0.00001 0.00000 0.00035 0.00035 2.90773 D48 -1.13295 0.00000 0.00000 0.00017 0.00017 -1.13278 D49 0.90090 0.00002 0.00000 0.00065 0.00065 0.90155 D50 0.87084 -0.00001 0.00000 0.00020 0.00020 0.87104 D51 3.11370 0.00000 0.00000 0.00001 0.00001 3.11371 D52 -1.13563 0.00002 0.00000 0.00049 0.00049 -1.13514 D53 -1.77416 0.00001 0.00000 0.00397 0.00397 -1.77019 D54 2.48931 0.00001 0.00000 0.00405 0.00405 2.49336 D55 0.41719 0.00001 0.00000 0.00427 0.00427 0.42146 D56 0.00012 0.00000 0.00000 -0.00076 -0.00076 -0.00064 D57 2.15956 0.00001 0.00000 -0.00009 -0.00009 2.15948 D58 -2.08941 0.00001 0.00000 -0.00038 -0.00038 -2.08979 D59 -2.15933 -0.00001 0.00000 -0.00145 -0.00145 -2.16077 D60 0.00012 0.00000 0.00000 -0.00078 -0.00078 -0.00066 D61 2.03433 0.00000 0.00000 -0.00107 -0.00107 2.03326 D62 2.08967 -0.00001 0.00000 -0.00125 -0.00125 2.08841 D63 -2.03408 0.00000 0.00000 -0.00058 -0.00058 -2.03466 D64 0.00013 0.00000 0.00000 -0.00087 -0.00087 -0.00074 D65 -0.45130 -0.00001 0.00000 -0.00396 -0.00396 -0.45526 D66 1.27107 -0.00001 0.00000 -0.00470 -0.00470 1.26637 D67 1.77398 -0.00001 0.00000 -0.00283 -0.00283 1.77115 D68 -0.41736 -0.00001 0.00000 -0.00309 -0.00310 -0.42046 D69 -2.48950 -0.00001 0.00000 -0.00281 -0.00281 -2.49231 D70 0.45138 0.00001 0.00000 0.00344 0.00344 0.45481 D71 -1.27096 0.00001 0.00000 0.00388 0.00387 -1.26708 D72 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D73 -1.76630 0.00002 0.00000 -0.00019 -0.00019 -1.76650 D74 2.00880 0.00001 0.00000 0.00118 0.00118 2.00997 D75 1.76659 -0.00002 0.00000 -0.00148 -0.00148 1.76511 D76 0.00029 0.00000 0.00000 -0.00172 -0.00172 -0.00143 D77 -2.50779 -0.00002 0.00000 -0.00035 -0.00035 -2.50814 D78 -2.00887 -0.00001 0.00000 -0.00070 -0.00070 -2.00957 D79 2.50802 0.00001 0.00000 -0.00093 -0.00093 2.50708 D80 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00037 D81 -1.90931 -0.00001 0.00000 -0.00120 -0.00120 -1.91051 D82 2.69606 0.00002 0.00000 -0.00030 -0.00030 2.69576 D83 0.09922 0.00000 0.00000 -0.00107 -0.00107 0.09815 D84 1.90929 0.00001 0.00000 0.00125 0.00125 1.91054 D85 -0.09911 0.00000 0.00000 0.00037 0.00037 -0.09874 D86 -2.69627 -0.00002 0.00000 0.00154 0.00154 -2.69474 D87 0.15876 0.00000 0.00000 -0.00103 -0.00103 0.15772 D88 2.24132 0.00000 0.00000 -0.00109 -0.00109 2.24022 D89 -1.92702 0.00002 0.00000 -0.00084 -0.00084 -1.92786 D90 -0.15880 0.00000 0.00000 0.00130 0.00130 -0.15750 D91 -2.24135 0.00000 0.00000 0.00131 0.00131 -2.24004 D92 1.92696 -0.00002 0.00000 0.00118 0.00118 1.92814 D93 0.48149 -0.00001 0.00000 0.00129 0.00128 0.48278 D94 1.57742 -0.00001 0.00000 -0.00143 -0.00142 1.57600 D95 -1.57740 0.00001 0.00000 0.00139 0.00139 -1.57601 D96 -0.48147 0.00001 0.00000 -0.00132 -0.00132 -0.48279 D97 2.59362 0.00000 0.00000 0.00142 0.00142 2.59505 D98 -2.59363 0.00000 0.00000 -0.00129 -0.00129 -2.59492 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006816 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-3.977360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118339 -0.703367 -0.657458 2 6 0 1.175762 -1.364343 0.115524 3 6 0 1.176256 1.364708 0.117312 4 6 0 2.118370 0.704389 -0.656641 5 1 0 2.683902 -1.243466 -1.414305 6 1 0 2.683970 1.245316 -1.412880 7 6 0 0.729561 -0.779626 1.440165 8 1 0 -0.253162 -1.184295 1.706033 9 1 0 1.419475 -1.142780 2.214561 10 6 0 0.729369 0.778531 1.441004 11 1 0 -0.253636 1.182698 1.706659 12 1 0 1.418632 1.141009 2.216313 13 1 0 1.073846 2.444903 0.023735 14 1 0 1.073547 -2.444482 0.021036 15 6 0 -0.740064 0.694903 -0.997953 16 1 0 -0.459829 1.345416 -1.809604 17 6 0 -0.739528 -0.694313 -0.998451 18 1 0 -0.459846 -1.343664 -1.811268 19 8 0 -1.822971 -1.148226 -0.249758 20 8 0 -1.823360 1.147767 -0.248690 21 6 0 -2.431949 -0.000635 0.334529 22 1 0 -3.508555 -0.000679 0.118826 23 1 0 -2.265195 -0.001063 1.420458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386665 0.000000 3 C 2.400984 2.729051 0.000000 4 C 1.407756 2.400916 1.386579 0.000000 5 H 1.088295 2.151621 3.379558 2.165183 0.000000 6 H 2.165172 3.379501 2.151497 1.088303 2.488782 7 C 2.516851 1.515145 2.558837 2.920220 3.490357 8 H 3.382513 2.145684 3.326363 3.843633 4.285598 9 H 2.988308 2.124722 3.277973 3.484865 3.844162 10 C 2.920411 2.558921 1.515082 2.516929 4.007675 11 H 3.843508 3.326005 2.145634 3.382363 4.925019 12 H 3.485667 3.278580 2.124757 2.989002 4.524159 13 H 3.386236 3.811714 1.089066 2.140871 4.273675 14 H 2.140893 1.089071 3.811790 3.386191 2.468985 15 C 3.200244 3.025015 2.316190 2.878755 3.956535 16 H 3.488825 3.704601 2.527874 2.896092 4.091651 17 C 2.878152 2.314782 3.025677 3.200122 3.492044 18 H 2.896255 2.527483 3.705608 3.489252 3.170295 19 O 3.987235 3.028620 3.930006 4.374003 4.655872 20 O 4.373875 3.929132 3.029640 3.987511 5.233743 21 C 4.709882 3.863062 3.863999 4.710083 5.547520 22 H 5.723489 4.878772 4.879728 5.723701 6.499349 23 H 4.901666 3.924483 3.925188 4.901799 5.837208 6 7 8 9 10 6 H 0.000000 7 C 4.007489 0.000000 8 H 4.925177 1.095531 0.000000 9 H 4.523304 1.098886 1.748725 0.000000 10 C 3.490416 1.558158 2.210949 2.183134 0.000000 11 H 4.285437 2.210976 2.366993 2.909487 1.095547 12 H 3.844867 2.183131 2.909007 2.283790 1.098898 13 H 2.468880 3.538700 4.214517 4.217896 2.214523 14 H 4.273662 2.214497 2.487457 2.574033 3.538726 15 C 3.492725 3.206003 3.328663 4.284966 2.848638 16 H 3.170312 4.060967 4.336110 5.090855 3.507421 17 C 3.956545 2.848219 2.791213 3.896904 3.205912 18 H 4.092079 3.507798 3.526971 4.447415 4.061431 19 O 5.233967 3.083364 2.508131 4.072636 3.617391 20 O 4.656273 3.617248 3.424175 4.672279 3.083477 21 C 5.547834 3.438664 2.833583 4.435368 3.438797 22 H 6.499692 4.507142 3.810217 5.475581 4.507253 23 H 5.837422 3.094368 2.351567 3.938390 3.094447 11 12 13 14 15 11 H 0.000000 12 H 1.748704 0.000000 13 H 2.487490 2.574182 0.000000 14 H 4.214163 4.218302 4.889386 0.000000 15 C 2.790964 3.897497 2.719672 3.766067 0.000000 16 H 3.526059 4.447291 2.631000 4.479488 1.077254 17 C 3.328195 4.284946 3.766678 2.718397 1.389216 18 H 4.335993 5.091531 4.480255 2.630672 2.212636 19 O 3.423973 4.672269 4.623519 3.184875 2.264864 20 O 2.507716 4.072689 3.185997 4.622670 1.392843 21 C 2.833384 4.435249 4.285773 4.284760 2.263130 22 H 3.809999 5.475406 5.195028 5.193977 3.065220 23 H 2.351503 3.938057 4.368384 4.367594 2.942635 16 17 18 19 20 16 H 0.000000 17 C 2.212848 0.000000 18 H 2.689081 1.077288 0.000000 19 O 3.241840 1.392993 2.081975 0.000000 20 O 2.082002 2.264971 3.241612 2.295994 0.000000 21 C 3.209115 2.263254 3.208951 1.424504 1.424553 22 H 3.850396 3.065445 3.850130 2.072175 2.072168 23 H 3.937721 2.942682 3.937755 2.073926 2.073905 21 22 23 21 C 0.000000 22 H 1.098002 0.000000 23 H 1.098658 1.800053 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109369 -0.704567 -0.726499 2 6 0 1.193399 -1.364497 0.078691 3 6 0 1.194583 1.364554 0.077630 4 6 0 2.109752 0.703189 -0.727144 5 1 0 2.648814 -1.245594 -1.501532 6 1 0 2.649503 1.243188 -1.502691 7 6 0 0.792517 -0.778299 1.417096 8 1 0 -0.180718 -1.182434 1.716560 9 1 0 1.508214 -1.140840 2.168024 10 6 0 0.792712 0.779858 1.416325 11 1 0 -0.180625 1.184559 1.714747 12 1 0 1.507957 1.142950 2.167434 13 1 0 1.089307 2.444679 -0.013540 14 1 0 1.087789 -2.444706 -0.011155 15 6 0 -0.758615 0.694111 -0.971304 16 1 0 -0.505919 1.343714 -1.792667 17 6 0 -0.758416 -0.695105 -0.970379 18 1 0 -0.506612 -1.345366 -1.791540 19 8 0 -1.815948 -1.147960 -0.184901 20 8 0 -1.815771 1.148033 -0.186202 21 6 0 -2.404495 0.000394 0.418513 22 1 0 -3.487797 0.000413 0.239449 23 1 0 -2.201006 0.001039 1.498162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126895 0.9486233 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 650.5219763306 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= 1.05D-03 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 0.000320 -0.000194 0.000074 Ang= 0.04 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) = -500.488668942 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015683 0.000009572 0.000000296 2 6 0.000008888 0.000014729 0.000003787 3 6 -0.000034546 -0.000003685 -0.000007849 4 6 0.000019789 -0.000014708 -0.000008088 5 1 -0.000000927 0.000000295 -0.000001869 6 1 0.000000585 -0.000001515 -0.000000194 7 6 0.000006550 -0.000007444 0.000005174 8 1 -0.000013003 -0.000006069 -0.000007830 9 1 -0.000003233 0.000000997 0.000001977 10 6 0.000007497 0.000004403 0.000019104 11 1 -0.000006546 0.000005015 -0.000011675 12 1 -0.000003953 -0.000001929 0.000000505 13 1 0.000008749 0.000001470 -0.000000228 14 1 -0.000003245 0.000000719 -0.000007560 15 6 0.000034778 0.000033987 0.000025763 16 1 -0.000010585 0.000002074 -0.000008468 17 6 -0.000028864 -0.000029084 0.000004532 18 1 0.000004998 -0.000002175 0.000005067 19 8 -0.000008324 0.000052682 0.000020045 20 8 -0.000021347 -0.000054797 0.000014979 21 6 0.000046581 -0.000002266 -0.000040306 22 1 0.000001025 -0.000002346 -0.000003587 23 1 0.000010816 0.000000076 -0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054797 RMS 0.000016882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047192 RMS 0.000006638 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00057 0.00117 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01413 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02291 0.02353 0.02509 Eigenvalues --- 0.02900 0.03108 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06463 Eigenvalues --- 0.08226 0.08331 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12149 0.12715 0.15478 0.16203 Eigenvalues --- 0.16906 0.18895 0.23011 0.23902 0.25517 Eigenvalues --- 0.26019 0.27563 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32064 0.33289 0.33980 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40718 0.40981 0.43202 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56742 -0.56263 -0.17269 0.17062 0.14941 D82 R20 D73 D75 D1 1 -0.14748 0.13155 -0.11694 0.11449 -0.10644 RFO step: Lambda0=1.188346504D-08 Lambda=-1.82807879D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054519 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62042 0.00000 0.00000 -0.00026 -0.00026 2.62015 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R4 2.86321 0.00000 0.00000 -0.00016 -0.00016 2.86305 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R6 4.37430 -0.00001 0.00000 0.00395 0.00395 4.37825 R7 2.62025 0.00002 0.00000 0.00020 0.00020 2.62045 R8 2.86309 0.00000 0.00000 0.00018 0.00018 2.86327 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R10 4.37697 -0.00001 0.00000 -0.00353 -0.00353 4.37344 R11 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R12 2.07025 0.00000 0.00000 0.00006 0.00006 2.07031 R13 2.07659 0.00000 0.00000 0.00002 0.00002 2.07662 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44382 -0.00001 0.00000 -0.00083 -0.00083 4.44298 R16 2.07028 0.00000 0.00000 -0.00003 -0.00003 2.07026 R17 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R18 4.44370 0.00000 0.00000 -0.00049 -0.00049 4.44321 R19 2.03572 0.00000 0.00000 0.00009 0.00009 2.03580 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63209 -0.00001 0.00000 0.00036 0.00036 2.63246 R22 2.03578 0.00000 0.00000 -0.00009 -0.00009 2.03569 R23 2.63237 -0.00002 0.00000 -0.00044 -0.00044 2.63193 R24 2.69192 -0.00005 0.00000 -0.00003 -0.00003 2.69189 R25 2.69202 -0.00004 0.00000 -0.00029 -0.00029 2.69172 R26 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R27 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A1 2.06730 0.00001 0.00000 0.00028 0.00028 2.06759 A2 2.09943 0.00000 0.00000 -0.00013 -0.00013 2.09931 A3 2.09056 0.00000 0.00000 -0.00004 -0.00004 2.09051 A4 2.09853 0.00001 0.00000 0.00048 0.00048 2.09901 A5 2.08081 0.00000 0.00000 0.00010 0.00010 2.08091 A6 1.72763 0.00000 0.00000 -0.00078 -0.00078 1.72685 A7 2.01635 0.00000 0.00000 0.00020 0.00020 2.01655 A8 1.63620 0.00000 0.00000 -0.00091 -0.00091 1.63529 A9 1.73926 0.00000 0.00000 -0.00005 -0.00005 1.73921 A10 2.09882 0.00000 0.00000 -0.00032 -0.00032 2.09850 A11 2.08091 0.00000 0.00000 -0.00017 -0.00017 2.08074 A12 1.72710 0.00000 0.00000 0.00072 0.00072 1.72782 A13 2.01648 0.00000 0.00000 -0.00017 -0.00017 2.01632 A14 1.63560 0.00000 0.00000 0.00075 0.00075 1.63635 A15 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A16 2.06750 -0.00001 0.00000 -0.00027 -0.00027 2.06723 A17 2.09053 0.00000 0.00000 0.00004 0.00004 2.09057 A18 2.09934 0.00000 0.00000 0.00012 0.00012 2.09946 A19 1.91112 -0.00001 0.00000 -0.00007 -0.00007 1.91105 A20 1.87935 0.00000 0.00000 0.00019 0.00019 1.87954 A21 1.96754 0.00000 0.00000 -0.00006 -0.00006 1.96748 A22 1.84428 0.00000 0.00000 -0.00008 -0.00008 1.84420 A23 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A24 1.90728 0.00000 0.00000 -0.00002 -0.00002 1.90726 A25 2.15577 -0.00001 0.00000 0.00024 0.00024 2.15601 A26 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A27 1.91111 -0.00001 0.00000 -0.00005 -0.00005 1.91106 A28 1.87946 0.00000 0.00000 -0.00011 -0.00011 1.87935 A29 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A30 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A31 1.84422 0.00000 0.00000 0.00010 0.00010 1.84432 A32 2.15595 -0.00001 0.00000 -0.00026 -0.00027 2.15569 A33 1.54373 0.00000 0.00000 0.00120 0.00120 1.54493 A34 1.86402 0.00000 0.00000 0.00082 0.00082 1.86484 A35 1.86548 0.00001 0.00000 0.00019 0.00019 1.86567 A36 2.21867 0.00000 0.00000 -0.00055 -0.00055 2.21811 A37 1.99467 0.00001 0.00000 -0.00039 -0.00039 1.99427 A38 1.90247 -0.00001 0.00000 -0.00044 -0.00044 1.90203 A39 1.86461 0.00000 0.00000 -0.00085 -0.00085 1.86376 A40 1.54461 0.00000 0.00000 -0.00128 -0.00128 1.54333 A41 1.86562 0.00001 0.00000 -0.00022 -0.00022 1.86540 A42 2.21822 0.00000 0.00000 0.00071 0.00071 2.21893 A43 1.90219 -0.00001 0.00000 0.00036 0.00036 1.90255 A44 1.99439 0.00000 0.00000 0.00041 0.00041 1.99479 A45 1.86549 0.00000 0.00000 -0.00006 -0.00006 1.86543 A46 1.86544 0.00001 0.00000 0.00009 0.00009 1.86553 A47 1.87432 0.00001 0.00000 0.00003 0.00003 1.87434 A48 1.91618 0.00000 0.00000 -0.00010 -0.00010 1.91609 A49 1.91794 0.00000 0.00000 -0.00014 -0.00014 1.91780 A50 1.91611 0.00000 0.00000 0.00010 0.00010 1.91622 A51 1.91785 0.00000 0.00000 0.00011 0.00011 1.91797 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05480 0.00001 0.00000 0.00020 0.00020 1.05500 A54 1.82357 0.00000 0.00000 -0.00016 -0.00016 1.82341 A55 1.82342 0.00000 0.00000 0.00024 0.00024 1.82366 D1 -0.60151 0.00000 0.00000 0.00130 0.00130 -0.60022 D2 2.99654 0.00000 0.00000 -0.00067 -0.00067 2.99588 D3 1.13886 0.00000 0.00000 -0.00014 -0.00014 1.13872 D4 2.78308 0.00000 0.00000 0.00078 0.00078 2.78386 D5 0.09795 0.00000 0.00000 -0.00118 -0.00118 0.09676 D6 -1.75973 0.00000 0.00000 -0.00066 -0.00066 -1.76040 D7 0.00036 0.00000 0.00000 -0.00101 -0.00101 -0.00066 D8 -2.89986 0.00000 0.00000 -0.00051 -0.00051 -2.90038 D9 2.90022 0.00000 0.00000 -0.00051 -0.00051 2.89971 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 2.75084 0.00000 0.00000 -0.00179 -0.00179 2.74905 D12 -1.53516 0.00000 0.00000 -0.00183 -0.00183 -1.53698 D13 0.56996 0.00000 0.00000 -0.00176 -0.00176 0.56821 D14 -0.83115 0.00000 0.00000 0.00007 0.00007 -0.83108 D15 1.16603 0.00000 0.00000 0.00004 0.00004 1.16608 D16 -3.01203 0.00000 0.00000 0.00011 0.00011 -3.01192 D17 0.95889 0.00000 0.00000 -0.00041 -0.00041 0.95848 D18 2.95608 0.00000 0.00000 -0.00045 -0.00045 2.95563 D19 -1.22199 0.00000 0.00000 -0.00038 -0.00038 -1.22236 D20 -0.98657 0.00000 0.00000 0.00015 0.00015 -0.98642 D21 1.25607 0.00000 0.00000 0.00026 0.00026 1.25633 D22 -3.02093 0.00000 0.00000 0.00026 0.00026 -3.02068 D23 1.13258 0.00000 0.00000 0.00030 0.00030 1.13289 D24 -2.90796 0.00001 0.00000 0.00041 0.00042 -2.90755 D25 -0.90178 0.00001 0.00000 0.00041 0.00041 -0.90137 D26 -3.11391 0.00000 0.00000 0.00029 0.00029 -3.11361 D27 -0.87127 0.00000 0.00000 0.00040 0.00040 -0.87086 D28 1.13492 0.00001 0.00000 0.00040 0.00040 1.13531 D29 0.60069 0.00000 0.00000 0.00103 0.00103 0.60172 D30 -2.78354 0.00000 0.00000 0.00052 0.00052 -2.78302 D31 -2.99608 0.00000 0.00000 -0.00063 -0.00063 -2.99671 D32 -0.09712 0.00000 0.00000 -0.00114 -0.00114 -0.09827 D33 -1.13872 0.00000 0.00000 -0.00021 -0.00021 -1.13894 D34 1.76024 0.00000 0.00000 -0.00073 -0.00073 1.75951 D35 -0.56879 0.00000 0.00000 -0.00150 -0.00150 -0.57029 D36 -2.74966 0.00000 0.00000 -0.00148 -0.00148 -2.75114 D37 1.53636 0.00000 0.00000 -0.00152 -0.00152 1.53485 D38 3.01197 0.00000 0.00000 0.00010 0.00010 3.01207 D39 0.83110 0.00000 0.00000 0.00012 0.00012 0.83122 D40 -1.16606 0.00000 0.00000 0.00009 0.00009 -1.16598 D41 1.22223 0.00000 0.00000 -0.00026 -0.00026 1.22197 D42 -0.95864 0.00000 0.00000 -0.00024 -0.00024 -0.95888 D43 -2.95580 0.00000 0.00000 -0.00028 -0.00028 -2.95608 D44 -1.25623 0.00000 0.00000 0.00016 0.00016 -1.25607 D45 0.98644 0.00000 0.00000 0.00018 0.00018 0.98662 D46 3.02077 -0.00001 0.00000 0.00016 0.00016 3.02094 D47 2.90773 0.00000 0.00000 0.00020 0.00020 2.90793 D48 -1.13278 0.00000 0.00000 0.00022 0.00022 -1.13256 D49 0.90155 -0.00001 0.00000 0.00020 0.00020 0.90175 D50 0.87104 0.00000 0.00000 0.00020 0.00020 0.87124 D51 3.11371 0.00000 0.00000 0.00022 0.00022 3.11393 D52 -1.13514 -0.00001 0.00000 0.00020 0.00020 -1.13494 D53 -1.77019 0.00000 0.00000 -0.00157 -0.00157 -1.77176 D54 2.49336 0.00000 0.00000 -0.00171 -0.00171 2.49165 D55 0.42146 0.00000 0.00000 -0.00166 -0.00166 0.41980 D56 -0.00064 0.00000 0.00000 0.00176 0.00176 0.00112 D57 2.15948 -0.00001 0.00000 0.00172 0.00172 2.16119 D58 -2.08979 0.00000 0.00000 0.00185 0.00185 -2.08794 D59 -2.16077 0.00001 0.00000 0.00186 0.00186 -2.15892 D60 -0.00066 0.00000 0.00000 0.00182 0.00182 0.00115 D61 2.03326 0.00000 0.00000 0.00195 0.00195 2.03521 D62 2.08841 0.00000 0.00000 0.00195 0.00195 2.09036 D63 -2.03466 0.00000 0.00000 0.00190 0.00190 -2.03275 D64 -0.00074 0.00000 0.00000 0.00204 0.00204 0.00130 D65 -0.45526 0.00000 0.00000 0.00090 0.00090 -0.45436 D66 1.26637 0.00000 0.00000 0.00130 0.00130 1.26767 D67 1.77115 0.00000 0.00000 -0.00107 -0.00107 1.77008 D68 -0.42046 0.00000 0.00000 -0.00108 -0.00108 -0.42154 D69 -2.49231 0.00000 0.00000 -0.00117 -0.00117 -2.49348 D70 0.45481 0.00000 0.00000 0.00031 0.00031 0.45513 D71 -1.26708 0.00000 0.00000 0.00059 0.00059 -1.26649 D72 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D73 -1.76650 0.00000 0.00000 0.00201 0.00201 -1.76449 D74 2.00997 0.00000 0.00000 -0.00060 -0.00060 2.00937 D75 1.76511 0.00000 0.00000 0.00195 0.00195 1.76706 D76 -0.00143 0.00001 0.00000 0.00404 0.00404 0.00262 D77 -2.50814 0.00001 0.00000 0.00143 0.00143 -2.50671 D78 -2.00957 -0.00001 0.00000 -0.00051 -0.00051 -2.01008 D79 2.50708 0.00000 0.00000 0.00158 0.00158 2.50866 D80 0.00037 0.00000 0.00000 -0.00103 -0.00103 -0.00067 D81 -1.91051 0.00000 0.00000 0.00004 0.00004 -1.91047 D82 2.69576 -0.00001 0.00000 -0.00131 -0.00131 2.69445 D83 0.09815 0.00000 0.00000 0.00087 0.00087 0.09902 D84 1.91054 0.00000 0.00000 -0.00015 -0.00015 1.91039 D85 -0.09874 0.00000 0.00000 0.00078 0.00078 -0.09796 D86 -2.69474 0.00000 0.00000 -0.00159 -0.00159 -2.69632 D87 0.15772 0.00000 0.00000 -0.00023 -0.00023 0.15749 D88 2.24022 0.00000 0.00000 -0.00015 -0.00015 2.24007 D89 -1.92786 0.00000 0.00000 -0.00031 -0.00031 -1.92816 D90 -0.15750 0.00000 0.00000 -0.00040 -0.00040 -0.15790 D91 -2.24004 0.00000 0.00000 -0.00036 -0.00036 -2.24040 D92 1.92814 0.00000 0.00000 -0.00049 -0.00049 1.92765 D93 0.48278 0.00000 0.00000 -0.00007 -0.00007 0.48271 D94 1.57600 0.00001 0.00000 0.00016 0.00016 1.57616 D95 -1.57601 -0.00001 0.00000 -0.00008 -0.00008 -1.57610 D96 -0.48279 0.00000 0.00000 0.00014 0.00014 -0.48265 D97 2.59505 -0.00001 0.00000 -0.00028 -0.00028 2.59477 D98 -2.59492 0.00000 0.00000 -0.00005 -0.00005 -2.59497 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002302 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-8.546256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118608 -0.703279 -0.657327 2 6 0 1.176928 -1.364710 0.116109 3 6 0 1.175236 1.364338 0.116770 4 6 0 2.118146 0.704477 -0.656789 5 1 0 2.684345 -1.243294 -1.414120 6 1 0 2.683508 1.245484 -1.413132 7 6 0 0.729462 -0.779974 1.440219 8 1 0 -0.253577 -1.184637 1.705062 9 1 0 1.418466 -1.143072 2.215469 10 6 0 0.729331 0.778203 1.440920 11 1 0 -0.253456 1.182415 1.707257 12 1 0 1.419261 1.140744 2.215576 13 1 0 1.072805 2.444559 0.023422 14 1 0 1.074765 -2.444822 0.021319 15 6 0 -0.739548 0.695243 -0.997682 16 1 0 -0.460293 1.345442 -1.809986 17 6 0 -0.740103 -0.693972 -0.998783 18 1 0 -0.459432 -1.343768 -1.810837 19 8 0 -1.823165 -1.147762 -0.249896 20 8 0 -1.823155 1.148115 -0.248515 21 6 0 -2.431821 -0.000116 0.334578 22 1 0 -3.508463 -0.000050 0.119032 23 1 0 -2.264915 -0.000860 1.420483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386526 0.000000 3 C 2.400878 2.729049 0.000000 4 C 1.407756 2.400999 1.386683 0.000000 5 H 1.088307 2.151429 3.379464 2.165166 0.000000 6 H 2.165186 3.379567 2.151654 1.088292 2.488778 7 C 2.517004 1.515061 2.558966 2.920528 3.490485 8 H 3.382284 2.145587 3.325876 3.843456 4.285338 9 H 2.989410 2.124800 3.278842 3.486094 3.845310 10 C 2.920191 2.558817 1.515176 2.516868 4.007466 11 H 3.843668 3.326500 2.145671 3.382549 4.925214 12 H 3.484691 3.277772 2.124742 2.988185 4.523137 13 H 3.386149 3.811820 1.089075 2.140867 4.273622 14 H 2.140827 1.089066 3.811680 3.386230 2.468785 15 C 3.200119 3.026024 2.314322 2.877969 3.956562 16 H 3.489500 3.706112 2.527390 2.896386 4.092311 17 C 2.879046 2.316869 3.024834 3.200345 3.493008 18 H 2.896050 2.528090 3.704274 3.488702 3.170302 19 O 3.987623 3.030113 3.928804 4.373818 4.656413 20 O 4.374046 3.930361 3.028288 3.987148 5.234025 21 C 4.710065 3.864313 3.862646 4.709719 5.547845 22 H 5.723739 4.880082 4.878381 5.723372 6.499775 23 H 4.901627 3.925272 3.924037 4.901406 5.837275 6 7 8 9 10 6 H 0.000000 7 C 4.007792 0.000000 8 H 4.924946 1.095563 0.000000 9 H 4.524630 1.098899 1.748706 0.000000 10 C 3.490383 1.558177 2.211022 2.183147 0.000000 11 H 4.285623 2.210975 2.367053 2.908865 1.095534 12 H 3.844062 2.183154 2.909709 2.283816 1.098878 13 H 2.468974 3.538760 4.214056 4.218489 2.214502 14 H 4.273647 2.214550 2.487479 2.574292 3.538711 15 C 3.491801 3.205873 3.327904 4.284947 2.848028 16 H 3.170327 4.061619 4.335850 5.091830 3.507899 17 C 3.956550 2.848815 2.790741 3.897759 3.206038 18 H 4.091512 3.507236 3.525514 4.447238 4.060768 19 O 5.233627 3.083450 2.507355 4.072618 3.617103 20 O 4.655731 3.617347 3.423707 4.672137 3.083213 21 C 5.547306 3.438652 2.833030 4.434953 3.438408 22 H 6.499184 4.507086 3.809596 5.475051 4.506880 23 H 5.836920 3.094139 2.351126 3.937505 3.094004 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.487424 2.574006 0.000000 14 H 4.214666 4.217787 4.889382 0.000000 15 C 2.791114 3.896659 2.717974 3.766975 0.000000 16 H 3.527089 4.447446 2.630558 4.480645 1.077301 17 C 3.328709 4.284990 3.765889 2.720263 1.389216 18 H 4.336014 5.090608 4.479250 2.631136 2.212974 19 O 3.424056 4.672167 4.622350 3.186522 2.264968 20 O 2.508021 4.072476 3.184541 4.623845 1.393036 21 C 2.833355 4.435149 4.284351 4.286124 2.263235 22 H 3.809954 5.475343 5.193581 5.195425 3.065514 23 H 2.351243 3.938094 4.367177 4.368532 2.942588 16 17 18 19 20 16 H 0.000000 17 C 2.212590 0.000000 18 H 2.689210 1.077239 0.000000 19 O 3.241507 1.392760 2.082000 0.000000 20 O 2.081951 2.264771 3.241924 2.295878 0.000000 21 C 3.208832 2.263006 3.209131 1.424487 1.424397 22 H 3.850039 3.065103 3.850528 2.072096 2.072110 23 H 3.937654 2.942499 3.937588 2.073811 2.073849 21 22 23 21 C 0.000000 22 H 1.098007 0.000000 23 H 1.098657 1.800052 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109926 -0.702664 -0.727354 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 2.109254 0.705091 -0.726222 5 1 0 2.649774 -1.242273 -1.503111 6 1 0 2.648568 1.246504 -1.501070 7 6 0 0.792686 -0.780456 1.416039 8 1 0 -0.180745 -1.185399 1.713883 9 1 0 1.507630 -1.143747 2.167341 10 6 0 0.792326 0.777721 1.417385 11 1 0 -0.180934 1.181652 1.717047 12 1 0 1.508058 1.140069 2.168361 13 1 0 1.087288 2.444713 -0.010254 14 1 0 1.089968 -2.444667 -0.014435 15 6 0 -0.758350 0.695493 -0.970062 16 1 0 -0.506895 1.346070 -1.791097 17 6 0 -0.758717 -0.693722 -0.971716 18 1 0 -0.505627 -1.343139 -1.793084 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -3.487712 -0.000741 0.239575 23 1 0 -2.200765 -0.001861 1.498128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0126997 0.9486403 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 650.5273629739 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= 1.05D-03 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 -0.000739 0.000010 -0.000171 Ang= -0.09 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) = -500.488668906 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034427 0.000007290 -0.000007439 2 6 -0.000044202 -0.000010072 -0.000010197 3 6 0.000035770 -0.000011036 0.000011455 4 6 -0.000031427 0.000002761 0.000007450 5 1 0.000001059 0.000001424 0.000001213 6 1 -0.000001785 0.000000791 -0.000001871 7 6 0.000001555 0.000002597 0.000017295 8 1 0.000003112 -0.000000346 -0.000010072 9 1 -0.000001798 0.000001200 -0.000000586 10 6 -0.000000251 0.000003423 -0.000008325 11 1 -0.000008420 0.000002153 -0.000002350 12 1 -0.000000393 0.000000351 0.000001995 13 1 -0.000009899 -0.000001954 -0.000007563 14 1 0.000012245 -0.000002185 0.000005958 15 6 -0.000055651 0.000002058 -0.000018892 16 1 0.000014547 0.000000139 0.000011744 17 6 0.000062304 -0.000010592 0.000020530 18 1 -0.000014234 -0.000000056 -0.000013236 19 8 -0.000014602 0.000004813 -0.000003251 20 8 0.000010360 -0.000000836 0.000005008 21 6 0.000002126 0.000003809 -0.000001750 22 1 0.000000083 0.000004366 -0.000000463 23 1 0.000005074 -0.000000099 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062304 RMS 0.000015250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021358 RMS 0.000004122 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00085 0.00116 0.00218 0.00465 Eigenvalues --- 0.00513 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01790 0.01984 0.02297 0.02351 0.02519 Eigenvalues --- 0.02899 0.03112 0.03311 0.03330 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06146 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15481 0.16206 Eigenvalues --- 0.16906 0.18913 0.23048 0.23904 0.25520 Eigenvalues --- 0.26019 0.27569 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33294 0.33991 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38805 0.38925 Eigenvalues --- 0.40725 0.40986 0.43202 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 -0.56569 -0.56451 -0.17138 0.17124 0.14938 D82 R20 D73 D75 D29 1 -0.14937 0.13130 -0.11590 0.11556 0.10624 RFO step: Lambda0=4.668189724D-10 Lambda=-1.80117243D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042939 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 0.00002 0.00000 0.00014 0.00014 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.86305 0.00001 0.00000 0.00012 0.00012 2.86317 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R6 4.37825 -0.00001 0.00000 -0.00248 -0.00248 4.37577 R7 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R8 2.86327 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 4.37344 0.00000 0.00000 0.00257 0.00257 4.37601 R11 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07029 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 4.44298 0.00000 0.00000 -0.00148 -0.00148 4.44151 R16 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R18 4.44321 -0.00001 0.00000 -0.00197 -0.00196 4.44124 R19 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63246 -0.00001 0.00000 -0.00026 -0.00026 2.63219 R22 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R23 2.63193 0.00001 0.00000 0.00026 0.00026 2.63220 R24 2.69189 0.00000 0.00000 -0.00011 -0.00011 2.69178 R25 2.69172 -0.00001 0.00000 0.00007 0.00007 2.69179 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07492 R27 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.06759 -0.00001 0.00000 -0.00018 -0.00018 2.06741 A2 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A3 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A4 2.09901 0.00000 0.00000 -0.00026 -0.00026 2.09875 A5 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A6 1.72685 0.00000 0.00000 0.00052 0.00052 1.72737 A7 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01643 A8 1.63529 0.00000 0.00000 0.00053 0.00053 1.63582 A9 1.73921 0.00001 0.00000 0.00002 0.00002 1.73923 A10 2.09850 0.00000 0.00000 0.00030 0.00030 2.09879 A11 2.08074 0.00000 0.00000 0.00008 0.00008 2.08081 A12 1.72782 0.00000 0.00000 -0.00049 -0.00049 1.72734 A13 2.01632 0.00000 0.00000 0.00012 0.00012 2.01643 A14 1.63635 0.00000 0.00000 -0.00064 -0.00064 1.63571 A15 1.73926 -0.00001 0.00000 0.00003 0.00003 1.73929 A16 2.06723 0.00001 0.00000 0.00019 0.00019 2.06742 A17 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A18 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A19 1.91105 0.00000 0.00000 -0.00003 -0.00003 1.91102 A20 1.87954 0.00000 0.00000 -0.00009 -0.00009 1.87944 A21 1.96748 0.00000 0.00000 0.00004 0.00004 1.96752 A22 1.84420 0.00000 0.00000 0.00008 0.00008 1.84428 A23 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A24 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A25 2.15601 0.00000 0.00000 -0.00035 -0.00035 2.15566 A26 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A27 1.91106 0.00000 0.00000 -0.00008 -0.00008 1.91098 A28 1.87935 0.00000 0.00000 0.00014 0.00014 1.87949 A29 1.94889 0.00000 0.00000 0.00004 0.00003 1.94892 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A31 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A32 2.15569 0.00000 0.00000 0.00011 0.00011 2.15580 A33 1.54493 0.00000 0.00000 -0.00078 -0.00078 1.54415 A34 1.86484 0.00000 0.00000 -0.00056 -0.00056 1.86428 A35 1.86567 0.00000 0.00000 -0.00012 -0.00012 1.86555 A36 2.21811 0.00000 0.00000 0.00043 0.00043 2.21854 A37 1.99427 0.00000 0.00000 0.00025 0.00025 1.99453 A38 1.90203 0.00001 0.00000 0.00024 0.00024 1.90227 A39 1.86376 0.00000 0.00000 0.00055 0.00055 1.86431 A40 1.54333 0.00000 0.00000 0.00085 0.00085 1.54418 A41 1.86540 0.00000 0.00000 0.00012 0.00012 1.86552 A42 2.21893 0.00000 0.00000 -0.00041 -0.00041 2.21852 A43 1.90255 -0.00001 0.00000 -0.00027 -0.00027 1.90228 A44 1.99479 0.00000 0.00000 -0.00027 -0.00027 1.99452 A45 1.86543 0.00000 0.00000 0.00002 0.00002 1.86545 A46 1.86553 0.00000 0.00000 -0.00007 -0.00007 1.86546 A47 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A48 1.91609 0.00000 0.00000 0.00007 0.00007 1.91615 A49 1.91780 0.00000 0.00000 0.00008 0.00008 1.91789 A50 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A51 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A52 1.92089 0.00000 0.00000 0.00002 0.00002 1.92091 A53 1.05500 0.00000 0.00000 0.00046 0.00046 1.05546 A54 1.82341 0.00000 0.00000 0.00049 0.00049 1.82390 A55 1.82366 0.00000 0.00000 0.00016 0.00016 1.82382 D1 -0.60022 0.00000 0.00000 -0.00074 -0.00074 -0.60096 D2 2.99588 0.00000 0.00000 0.00046 0.00046 2.99633 D3 1.13872 0.00000 0.00000 0.00014 0.00014 1.13886 D4 2.78386 0.00000 0.00000 -0.00042 -0.00042 2.78344 D5 0.09676 0.00000 0.00000 0.00078 0.00078 0.09755 D6 -1.76040 0.00000 0.00000 0.00046 0.00046 -1.75993 D7 -0.00066 0.00001 0.00000 0.00065 0.00065 -0.00001 D8 -2.90038 0.00000 0.00000 0.00030 0.00030 -2.90007 D9 2.89971 0.00000 0.00000 0.00033 0.00033 2.90004 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 2.74905 0.00000 0.00000 0.00111 0.00111 2.75016 D12 -1.53698 0.00000 0.00000 0.00114 0.00114 -1.53584 D13 0.56821 0.00000 0.00000 0.00112 0.00112 0.56933 D14 -0.83108 -0.00001 0.00000 -0.00003 -0.00003 -0.83111 D15 1.16608 0.00000 0.00000 0.00000 0.00000 1.16607 D16 -3.01192 0.00000 0.00000 -0.00002 -0.00002 -3.01194 D17 0.95848 0.00000 0.00000 0.00023 0.00023 0.95871 D18 2.95563 0.00000 0.00000 0.00026 0.00026 2.95589 D19 -1.22236 0.00000 0.00000 0.00024 0.00024 -1.22212 D20 -0.98642 0.00000 0.00000 -0.00011 -0.00011 -0.98653 D21 1.25633 0.00000 0.00000 -0.00012 -0.00012 1.25621 D22 -3.02068 0.00001 0.00000 -0.00012 -0.00012 -3.02080 D23 1.13289 0.00000 0.00000 -0.00017 -0.00017 1.13272 D24 -2.90755 0.00000 0.00000 -0.00018 -0.00018 -2.90773 D25 -0.90137 0.00000 0.00000 -0.00018 -0.00018 -0.90155 D26 -3.11361 0.00000 0.00000 -0.00017 -0.00017 -3.11379 D27 -0.87086 0.00000 0.00000 -0.00019 -0.00019 -0.87105 D28 1.13531 0.00000 0.00000 -0.00019 -0.00019 1.13513 D29 0.60172 0.00000 0.00000 -0.00083 -0.00083 0.60089 D30 -2.78302 0.00000 0.00000 -0.00047 -0.00047 -2.78349 D31 -2.99671 0.00000 0.00000 0.00040 0.00040 -2.99631 D32 -0.09827 0.00000 0.00000 0.00076 0.00076 -0.09751 D33 -1.13894 -0.00001 0.00000 0.00016 0.00016 -1.13878 D34 1.75951 0.00000 0.00000 0.00051 0.00051 1.76002 D35 -0.57029 0.00000 0.00000 0.00121 0.00121 -0.56909 D36 -2.75114 0.00000 0.00000 0.00125 0.00125 -2.74990 D37 1.53485 0.00000 0.00000 0.00127 0.00127 1.53611 D38 3.01207 0.00000 0.00000 0.00003 0.00003 3.01210 D39 0.83122 0.00000 0.00000 0.00007 0.00007 0.83129 D40 -1.16598 0.00000 0.00000 0.00009 0.00009 -1.16588 D41 1.22197 0.00000 0.00000 0.00030 0.00030 1.22227 D42 -0.95888 0.00000 0.00000 0.00034 0.00034 -0.95854 D43 -2.95608 0.00000 0.00000 0.00036 0.00036 -2.95572 D44 -1.25607 0.00000 0.00000 -0.00018 -0.00018 -1.25626 D45 0.98662 0.00000 0.00000 -0.00013 -0.00013 0.98649 D46 3.02094 0.00000 0.00000 -0.00018 -0.00018 3.02075 D47 2.90793 0.00000 0.00000 -0.00026 -0.00026 2.90767 D48 -1.13256 0.00000 0.00000 -0.00021 -0.00021 -1.13277 D49 0.90175 0.00000 0.00000 -0.00026 -0.00026 0.90149 D50 0.87124 0.00000 0.00000 -0.00024 -0.00024 0.87100 D51 3.11393 0.00000 0.00000 -0.00019 -0.00019 3.11374 D52 -1.13494 0.00000 0.00000 -0.00024 -0.00024 -1.13518 D53 -1.77176 0.00000 0.00000 0.00062 0.00062 -1.77114 D54 2.49165 0.00000 0.00000 0.00070 0.00070 2.49235 D55 0.41980 0.00000 0.00000 0.00064 0.00064 0.42043 D56 0.00112 0.00000 0.00000 -0.00128 -0.00128 -0.00015 D57 2.16119 0.00000 0.00000 -0.00138 -0.00138 2.15981 D58 -2.08794 0.00000 0.00000 -0.00143 -0.00143 -2.08936 D59 -2.15892 0.00000 0.00000 -0.00126 -0.00126 -2.16017 D60 0.00115 0.00000 0.00000 -0.00136 -0.00136 -0.00021 D61 2.03521 0.00000 0.00000 -0.00141 -0.00141 2.03380 D62 2.09036 0.00000 0.00000 -0.00136 -0.00136 2.08900 D63 -2.03275 0.00000 0.00000 -0.00146 -0.00146 -2.03421 D64 0.00130 0.00000 0.00000 -0.00151 -0.00151 -0.00021 D65 -0.45436 0.00000 0.00000 -0.00010 -0.00010 -0.45446 D66 1.26767 0.00000 0.00000 -0.00010 -0.00010 1.26757 D67 1.77008 0.00000 0.00000 0.00129 0.00129 1.77137 D68 -0.42154 0.00000 0.00000 0.00137 0.00137 -0.42017 D69 -2.49348 0.00000 0.00000 0.00139 0.00139 -2.49209 D70 0.45513 0.00000 0.00000 -0.00078 -0.00078 0.45435 D71 -1.26649 0.00000 0.00000 -0.00135 -0.00135 -1.26784 D72 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D73 -1.76449 -0.00001 0.00000 -0.00134 -0.00134 -1.76583 D74 2.00937 0.00001 0.00000 0.00035 0.00035 2.00972 D75 1.76706 -0.00001 0.00000 -0.00125 -0.00125 1.76581 D76 0.00262 -0.00001 0.00000 -0.00265 -0.00265 -0.00004 D77 -2.50671 0.00000 0.00000 -0.00096 -0.00096 -2.50767 D78 -2.01008 0.00001 0.00000 0.00037 0.00037 -2.00971 D79 2.50866 0.00000 0.00000 -0.00103 -0.00103 2.50763 D80 -0.00067 0.00001 0.00000 0.00066 0.00066 0.00000 D81 -1.91047 0.00000 0.00000 0.00039 0.00039 -1.91008 D82 2.69445 0.00000 0.00000 0.00126 0.00126 2.69571 D83 0.09902 -0.00001 0.00000 -0.00020 -0.00020 0.09882 D84 1.91039 0.00000 0.00000 -0.00029 -0.00029 1.91010 D85 -0.09796 -0.00001 0.00000 -0.00086 -0.00086 -0.09882 D86 -2.69632 0.00000 0.00000 0.00065 0.00065 -2.69567 D87 0.15749 0.00000 0.00000 0.00073 0.00073 0.15822 D88 2.24007 0.00000 0.00000 0.00068 0.00068 2.24075 D89 -1.92816 0.00000 0.00000 0.00079 0.00079 -1.92737 D90 -0.15790 0.00000 0.00000 -0.00032 -0.00032 -0.15822 D91 -2.24040 0.00000 0.00000 -0.00035 -0.00035 -2.24075 D92 1.92765 0.00000 0.00000 -0.00028 -0.00028 1.92737 D93 0.48271 0.00000 0.00000 -0.00033 -0.00033 0.48238 D94 1.57616 0.00000 0.00000 0.00026 0.00026 1.57641 D95 -1.57610 0.00000 0.00000 -0.00031 -0.00031 -1.57641 D96 -0.48265 0.00000 0.00000 0.00028 0.00028 -0.48237 D97 2.59477 0.00000 0.00000 -0.00019 -0.00019 2.59458 D98 -2.59497 0.00000 0.00000 0.00040 0.00040 -2.59457 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001757 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-8.982473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3169 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5152 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3143 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3511 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,23) 2.3512 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.393 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0772 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.464 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2814 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7775 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2644 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.2276 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9414 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.5398 -DE/DX = 0.0 ! ! A8 A(7,2,17) 93.6952 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.6494 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.235 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.2175 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9969 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.5264 -DE/DX = 0.0 ! ! A14 A(10,3,15) 93.756 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.6523 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4435 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7806 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2904 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4952 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6895 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.7286 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6648 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6651 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2782 -DE/DX = 0.0 ! ! A25 A(7,8,23) 123.5304 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.7323 -DE/DX = 0.0 ! ! A27 A(3,10,11) 109.4957 -DE/DX = 0.0 ! ! A28 A(3,10,12) 107.6785 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.6631 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.2799 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.6717 -DE/DX = 0.0 ! ! A32 A(10,11,23) 123.5119 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.518 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8473 -DE/DX = 0.0 ! ! A35 A(3,15,20) 106.8952 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.0886 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2635 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9784 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.7855 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4262 -DE/DX = 0.0 ! ! A41 A(2,17,19) 106.8798 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1352 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.0083 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.2933 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8869 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3919 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7837 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8821 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7911 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8914 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0592 -DE/DX = 0.0 ! ! A53 A(8,23,11) 60.447 -DE/DX = 0.0 ! ! A54 A(8,23,21) 104.4739 -DE/DX = 0.0 ! ! A55 A(11,23,21) 104.4879 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3899 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.6511 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.2436 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.5031 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.5441 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.8633 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0376 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.1792 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.1412 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 157.5089 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.0626 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.5558 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.6173 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.8112 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.5703 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 54.9167 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.3452 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -70.0363 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -56.5176 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 71.9824 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -173.072 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.9097 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -166.5903 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -51.6447 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.3969 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -49.8968 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 65.0487 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.476 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.4553 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.6989 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.6302 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.2563 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 100.8124 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.6753 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -157.6288 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.9402 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.579 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.6255 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.8055 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 70.0135 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -54.94 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.371 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -71.9676 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 56.5291 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 173.0868 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 166.6121 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.8912 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 51.6666 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 49.9184 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.4151 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -65.0272 -DE/DX = 0.0 ! ! D53 D(2,7,8,23) -101.5143 -DE/DX = 0.0 ! ! D54 D(9,7,8,23) 142.7609 -DE/DX = 0.0 ! ! D55 D(10,7,8,23) 24.0526 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 0.0642 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 123.8273 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -119.63 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -123.6969 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0661 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 116.6088 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 119.7688 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -116.4682 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0745 -DE/DX = 0.0 ! ! D65 D(7,8,23,11) -26.0327 -DE/DX = 0.0 ! ! D66 D(7,8,23,21) 72.6324 -DE/DX = 0.0 ! ! D67 D(3,10,11,23) 101.4181 -DE/DX = 0.0 ! ! D68 D(7,10,11,23) -24.1525 -DE/DX = 0.0 ! ! D69 D(12,10,11,23) -142.866 -DE/DX = 0.0 ! ! D70 D(10,11,23,8) 26.0769 -DE/DX = 0.0 ! ! D71 D(10,11,23,21) -72.5645 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0026 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -101.0978 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) 115.1285 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 101.245 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.1499 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -143.6238 -DE/DX = 0.0 ! ! D78 D(20,15,17,2) -115.1693 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 143.7356 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0381 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) -109.462 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 154.3807 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 5.6737 -DE/DX = 0.0 ! ! D84 D(2,17,19,21) 109.4575 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -5.6127 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -154.4879 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 9.0236 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 128.3468 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -110.4757 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -9.0469 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -128.3654 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 110.4464 -DE/DX = 0.0 ! ! D93 D(19,21,23,8) 27.6572 -DE/DX = 0.0 ! ! D94 D(19,21,23,11) 90.3071 -DE/DX = 0.0 ! ! D95 D(20,21,23,8) -90.3037 -DE/DX = 0.0 ! ! D96 D(20,21,23,11) -27.6539 -DE/DX = 0.0 ! ! D97 D(22,21,23,8) 148.6691 -DE/DX = 0.0 ! ! D98 D(22,21,23,11) -148.681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118608 -0.703279 -0.657327 2 6 0 1.176928 -1.364710 0.116109 3 6 0 1.175236 1.364338 0.116770 4 6 0 2.118146 0.704477 -0.656789 5 1 0 2.684345 -1.243294 -1.414120 6 1 0 2.683508 1.245484 -1.413132 7 6 0 0.729462 -0.779974 1.440219 8 1 0 -0.253577 -1.184637 1.705062 9 1 0 1.418466 -1.143072 2.215469 10 6 0 0.729331 0.778203 1.440920 11 1 0 -0.253456 1.182415 1.707257 12 1 0 1.419261 1.140744 2.215576 13 1 0 1.072805 2.444559 0.023422 14 1 0 1.074765 -2.444822 0.021319 15 6 0 -0.739548 0.695243 -0.997682 16 1 0 -0.460293 1.345442 -1.809986 17 6 0 -0.740103 -0.693972 -0.998783 18 1 0 -0.459432 -1.343768 -1.810837 19 8 0 -1.823165 -1.147762 -0.249896 20 8 0 -1.823155 1.148115 -0.248515 21 6 0 -2.431821 -0.000116 0.334578 22 1 0 -3.508463 -0.000050 0.119032 23 1 0 -2.264915 -0.000860 1.420483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386526 0.000000 3 C 2.400878 2.729049 0.000000 4 C 1.407756 2.400999 1.386683 0.000000 5 H 1.088307 2.151429 3.379464 2.165166 0.000000 6 H 2.165186 3.379567 2.151654 1.088292 2.488778 7 C 2.517004 1.515061 2.558966 2.920528 3.490485 8 H 3.382284 2.145587 3.325876 3.843456 4.285338 9 H 2.989410 2.124800 3.278842 3.486094 3.845310 10 C 2.920191 2.558817 1.515176 2.516868 4.007466 11 H 3.843668 3.326500 2.145671 3.382549 4.925214 12 H 3.484691 3.277772 2.124742 2.988185 4.523137 13 H 3.386149 3.811820 1.089075 2.140867 4.273622 14 H 2.140827 1.089066 3.811680 3.386230 2.468785 15 C 3.200119 3.026024 2.314322 2.877969 3.956562 16 H 3.489500 3.706112 2.527390 2.896386 4.092311 17 C 2.879046 2.316869 3.024834 3.200345 3.493008 18 H 2.896050 2.528090 3.704274 3.488702 3.170302 19 O 3.987623 3.030113 3.928804 4.373818 4.656413 20 O 4.374046 3.930361 3.028288 3.987148 5.234025 21 C 4.710065 3.864313 3.862646 4.709719 5.547845 22 H 5.723739 4.880082 4.878381 5.723372 6.499775 23 H 4.901627 3.925272 3.924037 4.901406 5.837275 6 7 8 9 10 6 H 0.000000 7 C 4.007792 0.000000 8 H 4.924946 1.095563 0.000000 9 H 4.524630 1.098899 1.748706 0.000000 10 C 3.490383 1.558177 2.211022 2.183147 0.000000 11 H 4.285623 2.210975 2.367053 2.908865 1.095534 12 H 3.844062 2.183154 2.909709 2.283816 1.098878 13 H 2.468974 3.538760 4.214056 4.218489 2.214502 14 H 4.273647 2.214550 2.487479 2.574292 3.538711 15 C 3.491801 3.205873 3.327904 4.284947 2.848028 16 H 3.170327 4.061619 4.335850 5.091830 3.507899 17 C 3.956550 2.848815 2.790741 3.897759 3.206038 18 H 4.091512 3.507236 3.525514 4.447238 4.060768 19 O 5.233627 3.083450 2.507355 4.072618 3.617103 20 O 4.655731 3.617347 3.423707 4.672137 3.083213 21 C 5.547306 3.438652 2.833030 4.434953 3.438408 22 H 6.499184 4.507086 3.809596 5.475051 4.506880 23 H 5.836920 3.094139 2.351126 3.937505 3.094004 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.487424 2.574006 0.000000 14 H 4.214666 4.217787 4.889382 0.000000 15 C 2.791114 3.896659 2.717974 3.766975 0.000000 16 H 3.527089 4.447446 2.630558 4.480645 1.077301 17 C 3.328709 4.284990 3.765889 2.720263 1.389216 18 H 4.336014 5.090608 4.479250 2.631136 2.212974 19 O 3.424056 4.672167 4.622350 3.186522 2.264968 20 O 2.508021 4.072476 3.184541 4.623845 1.393036 21 C 2.833355 4.435149 4.284351 4.286124 2.263235 22 H 3.809954 5.475343 5.193581 5.195425 3.065514 23 H 2.351243 3.938094 4.367177 4.368532 2.942588 16 17 18 19 20 16 H 0.000000 17 C 2.212590 0.000000 18 H 2.689210 1.077239 0.000000 19 O 3.241507 1.392760 2.082000 0.000000 20 O 2.081951 2.264771 3.241924 2.295878 0.000000 21 C 3.208832 2.263006 3.209131 1.424487 1.424397 22 H 3.850039 3.065103 3.850528 2.072096 2.072110 23 H 3.937654 2.942499 3.937588 2.073811 2.073849 21 22 23 21 C 0.000000 22 H 1.098007 0.000000 23 H 1.098657 1.800052 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109926 -0.702664 -0.727354 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 2.109254 0.705091 -0.726222 5 1 0 2.649774 -1.242273 -1.503111 6 1 0 2.648568 1.246504 -1.501070 7 6 0 0.792686 -0.780456 1.416039 8 1 0 -0.180745 -1.185399 1.713883 9 1 0 1.507630 -1.143747 2.167341 10 6 0 0.792326 0.777721 1.417385 11 1 0 -0.180934 1.181652 1.717047 12 1 0 1.508058 1.140069 2.168361 13 1 0 1.087288 2.444713 -0.010254 14 1 0 1.089968 -2.444667 -0.014435 15 6 0 -0.758350 0.695493 -0.970062 16 1 0 -0.506895 1.346070 -1.791097 17 6 0 -0.758717 -0.693722 -0.971716 18 1 0 -0.505627 -1.343139 -1.793084 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -3.487712 -0.000741 0.239575 23 1 0 -2.200765 -0.001861 1.498128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0126997 0.9486403 ********************************************************************** 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 -- -19.17688 -19.17678 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52230 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80386 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00626 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905855 0.553620 -0.043917 0.509930 0.367122 -0.051735 2 C 0.553620 4.999106 -0.022709 -0.043977 -0.052125 0.006076 3 C -0.043917 -0.022709 4.999439 0.553207 0.006078 -0.052129 4 C 0.509930 -0.043977 0.553207 4.906638 -0.051766 0.367141 5 H 0.367122 -0.052125 0.006078 -0.051766 0.624236 -0.007408 6 H -0.051735 0.006076 -0.052129 0.367141 -0.007408 0.624204 7 C -0.023536 0.374522 -0.033017 -0.031226 0.005699 -0.000155 8 H 0.003488 -0.033807 0.001383 0.001075 -0.000199 0.000017 9 H -0.005854 -0.039443 0.002391 0.001684 -0.000050 -0.000001 10 C -0.031234 -0.033032 0.374438 -0.023504 -0.000156 0.005697 11 H 0.001072 0.001393 -0.033814 0.003498 0.000017 -0.000199 12 H 0.001693 0.002377 -0.039431 -0.005875 -0.000001 -0.000050 13 H 0.007381 0.000138 0.361909 -0.042418 -0.000145 -0.007992 14 H -0.042415 0.361918 0.000136 0.007378 -0.007997 -0.000145 15 C -0.022804 -0.006313 0.109808 -0.017022 -0.000073 0.000629 16 H 0.002103 0.001042 -0.018692 -0.004218 0.000020 0.000299 17 C -0.016775 0.109514 -0.006332 -0.022867 0.000633 -0.000075 18 H -0.004211 -0.018572 0.001040 0.002111 0.000297 0.000020 19 O 0.000576 -0.010785 -0.000390 0.000475 -0.000014 0.000001 20 O 0.000473 -0.000387 -0.010809 0.000584 0.000001 -0.000014 21 C -0.000126 0.000262 0.000260 -0.000127 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000712 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.023536 0.003488 -0.005854 -0.031234 0.001072 0.001693 2 C 0.374522 -0.033807 -0.039443 -0.033032 0.001393 0.002377 3 C -0.033017 0.001383 0.002391 0.374438 -0.033814 -0.039431 4 C -0.031226 0.001075 0.001684 -0.023504 0.003498 -0.005875 5 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 7 C 5.060532 0.352733 0.375835 0.333672 -0.027677 -0.034050 8 H 0.352733 0.605962 -0.042585 -0.027667 -0.012409 0.004407 9 H 0.375835 -0.042585 0.602115 -0.034072 0.004403 -0.012449 10 C 0.333672 -0.027667 -0.034072 5.060596 0.352765 0.375812 11 H -0.027677 -0.012409 0.004403 0.352765 0.605910 -0.042557 12 H -0.034050 0.004407 -0.012449 0.375812 -0.042557 0.602081 13 H 0.005214 -0.000156 -0.000112 -0.051193 -0.000667 -0.000657 14 H -0.051205 -0.000665 -0.000655 0.005215 -0.000156 -0.000112 15 C -0.014393 0.000553 0.000341 -0.004171 -0.010481 0.002067 16 H 0.000285 -0.000050 0.000003 0.000467 0.000522 -0.000059 17 C -0.004070 -0.010528 0.002061 -0.014443 0.000554 0.000341 18 H 0.000456 0.000522 -0.000059 0.000286 -0.000050 0.000003 19 O -0.004502 0.013093 0.000029 0.000324 0.000122 -0.000028 20 O 0.000317 0.000124 -0.000028 -0.004489 0.013059 0.000029 21 C -0.000447 -0.000292 -0.000014 -0.000443 -0.000289 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000526 -0.001805 0.000088 0.000519 -0.001797 0.000088 13 14 15 16 17 18 1 C 0.007381 -0.042415 -0.022804 0.002103 -0.016775 -0.004211 2 C 0.000138 0.361918 -0.006313 0.001042 0.109514 -0.018572 3 C 0.361909 0.000136 0.109808 -0.018692 -0.006332 0.001040 4 C -0.042418 0.007378 -0.017022 -0.004218 -0.022867 0.002111 5 H -0.000145 -0.007997 -0.000073 0.000020 0.000633 0.000297 6 H -0.007992 -0.000145 0.000629 0.000299 -0.000075 0.000020 7 C 0.005214 -0.051205 -0.014393 0.000285 -0.004070 0.000456 8 H -0.000156 -0.000665 0.000553 -0.000050 -0.010528 0.000522 9 H -0.000112 -0.000655 0.000341 0.000003 0.002061 -0.000059 10 C -0.051193 0.005215 -0.004171 0.000467 -0.014443 0.000286 11 H -0.000667 -0.000156 -0.010481 0.000522 0.000554 -0.000050 12 H -0.000657 -0.000112 0.002067 -0.000059 0.000341 0.000003 13 H 0.613637 -0.000004 -0.008924 -0.000385 0.001104 -0.000034 14 H -0.000004 0.613631 0.001095 -0.000033 -0.008883 -0.000375 15 C -0.008924 0.001095 4.923859 0.381029 0.490225 -0.042185 16 H -0.000385 -0.000033 0.381029 0.540804 -0.042174 -0.000191 17 C 0.001104 -0.008883 0.490225 -0.042174 4.923564 0.381022 18 H -0.000034 -0.000375 -0.042185 -0.000191 0.381022 0.540615 19 O -0.000011 0.000523 -0.039173 0.002499 0.230715 -0.036727 20 O 0.000524 -0.000011 0.230567 -0.036741 -0.039167 0.002501 21 C -0.000038 -0.000038 -0.058185 0.005646 -0.058166 0.005652 22 H 0.000000 0.000000 0.003986 0.000082 0.003977 0.000081 23 H 0.000009 0.000009 0.004880 -0.000394 0.004893 -0.000393 19 20 21 22 23 1 C 0.000576 0.000473 -0.000126 0.000006 -0.000061 2 C -0.010785 -0.000387 0.000262 -0.000074 0.000712 3 C -0.000390 -0.010809 0.000260 -0.000074 0.000715 4 C 0.000475 0.000584 -0.000127 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.004502 0.000317 -0.000447 0.000065 0.000526 8 H 0.013093 0.000124 -0.000292 0.000259 -0.001805 9 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 10 C 0.000324 -0.004489 -0.000443 0.000065 0.000519 11 H 0.000122 0.013059 -0.000289 0.000258 -0.001797 12 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 13 H -0.000011 0.000524 -0.000038 0.000000 0.000009 14 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 15 C -0.039173 0.230567 -0.058185 0.003986 0.004880 16 H 0.002499 -0.036741 0.005646 0.000082 -0.000394 17 C 0.230715 -0.039167 -0.058166 0.003977 0.004893 18 H -0.036727 0.002501 0.005652 0.000081 -0.000393 19 O 8.190449 -0.042481 0.255593 -0.035479 -0.050917 20 O -0.042481 8.190692 0.255716 -0.035491 -0.050921 21 C 0.255593 0.255716 4.669033 0.366206 0.360638 22 H -0.035479 -0.035491 0.366206 0.618374 -0.072758 23 H -0.050917 -0.050921 0.360638 -0.072758 0.665453 Mulliken charges: 1 1 C -0.110648 2 C -0.149456 3 C -0.149490 4 C -0.110666 5 H 0.115831 6 H 0.115820 7 C -0.285579 8 H 0.146546 9 H 0.146373 10 C -0.285455 11 H 0.146521 12 H 0.146384 13 H 0.122819 14 H 0.122790 15 C 0.074684 16 H 0.168136 17 C 0.074878 18 H 0.168191 19 O -0.473893 20 O -0.474050 21 C 0.199173 22 H 0.150513 23 H 0.140578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005183 2 C -0.026666 3 C -0.026671 4 C 0.005154 7 C 0.007340 10 C 0.007450 15 C 0.242820 17 C 0.243069 19 O -0.473893 20 O -0.474050 21 C 0.490265 Electronic spatial extent (au): = 1462.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= -0.0011 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0602 YY= -66.2577 ZZ= -61.0978 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7858 ZZ= 3.3742 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3396 YYY= 0.0101 ZZZ= -4.5870 XYY= 4.5856 XXY= -0.0160 XXZ= 2.3228 XZZ= -4.2935 YZZ= -0.0057 YYZ= -4.6296 XYZ= 0.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4130 YYYY= -454.0232 ZZZZ= -400.8074 XXXY= 0.0378 XXXZ= -25.2319 YYYX= -0.0023 YYYZ= -0.0032 ZZZX= 1.4139 ZZZY= 0.0232 XXYY= -270.3197 XXZZ= -230.4656 YYZZ= -137.0174 XXYZ= -0.0233 YYXZ= -2.4746 ZZXY= -0.0062 N-N= 6.505273629739D+02 E-N=-2.466023361035D+03 KE= 4.958566713608D+02 1\1\GINC-CX1-1-11-3\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Feb-201 7\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine\\exo guess TS PM6\\0,1\C,2.1186076824,-0.7032789526,-0. 6573265638\C,1.1769283341,-1.364710427,0.1161090902\C,1.1752357335,1.3 643379704,0.1167703729\C,2.1181459418,0.7044765751,-0.6567887636\H,2.6 843445101,-1.2432938581,-1.4141204995\H,2.6835084841,1.2454837186,-1.4 131320863\C,0.7294618433,-0.7799744938,1.4402193911\H,-0.2535767808,-1 .1846370927,1.7050618847\H,1.4184662268,-1.1430722322,2.2154690695\C,0 .7293307531,0.7782025094,1.4409196094\H,-0.2534564885,1.1824152364,1.7 072568671\H,1.4192613772,1.1407436468,2.2155760275\H,1.0728054119,2.44 45593128,0.0234216223\H,1.0747650043,-2.4448220547,0.0213186436\C,-0.7 39547664,0.6952433494,-0.9976820634\H,-0.4602934917,1.3454418782,-1.80 99858859\C,-0.7401031465,-0.6939719848,-0.9987828206\H,-0.4594324294,- 1.3437679006,-1.8108374149\O,-1.8231649002,-1.1477622233,-0.2498961303 \O,-1.823154649,1.1481149361,-0.2485146115\C,-2.4318207443,-0.00011644 75,0.334578209\H,-3.5084633836,-0.0000503068,0.1190321522\H,-2.2649146 246,-0.0008601593,1.4204829005\\Version=ES64L-G09RevD.01\State=1-A\HF= -500.4886689\RMSD=3.597e-09\RMSF=1.525e-05\Dipole=-0.1113418,-0.000435 6,-0.1024574\Quadrupole=-1.0461406,-1.3277175,2.3738581,0.0016484,-2.0 468342,-0.001376\PG=C01 [X(C9H12O2)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 1 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 7 16:54:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- exo guess TS PM6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1186076824,-0.7032789526,-0.6573265638 C,0,1.1769283341,-1.364710427,0.1161090902 C,0,1.1752357335,1.3643379704,0.1167703729 C,0,2.1181459418,0.7044765751,-0.6567887636 H,0,2.6843445101,-1.2432938581,-1.4141204995 H,0,2.6835084841,1.2454837186,-1.4131320863 C,0,0.7294618433,-0.7799744938,1.4402193911 H,0,-0.2535767808,-1.1846370927,1.7050618847 H,0,1.4184662268,-1.1430722322,2.2154690695 C,0,0.7293307531,0.7782025094,1.4409196094 H,0,-0.2534564885,1.1824152364,1.7072568671 H,0,1.4192613772,1.1407436468,2.2155760275 H,0,1.0728054119,2.4445593128,0.0234216223 H,0,1.0747650043,-2.4448220547,0.0213186436 C,0,-0.739547664,0.6952433494,-0.9976820634 H,0,-0.4602934917,1.3454418782,-1.8099858859 C,0,-0.7401031465,-0.6939719848,-0.9987828206 H,0,-0.4594324294,-1.3437679006,-1.8108374149 O,0,-1.8231649002,-1.1477622233,-0.2498961303 O,0,-1.823154649,1.1481149361,-0.2485146115 C,0,-2.4318207443,-0.0001164475,0.334578209 H,0,-3.5084633836,-0.0000503068,0.1190321522 H,0,-2.2649146246,-0.0008601593,1.4204829005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3169 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5152 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3143 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.3511 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.3512 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.393 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0772 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.464 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2814 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7775 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2644 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2276 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9414 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5398 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 93.6952 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.6494 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.235 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.2175 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9969 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5264 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 93.756 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.6523 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4435 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7806 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2904 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4952 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6895 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.7286 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6648 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6651 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2782 calculate D2E/DX2 analytically ! ! A25 A(7,8,23) 123.5304 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.7323 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.4957 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.6785 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.6631 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.2799 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.6717 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 123.5119 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.518 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8473 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 106.8952 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.0886 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 114.2635 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.9784 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.7855 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.4262 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 106.8798 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1352 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.0083 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 114.2933 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 106.8814 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 106.8869 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3919 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7837 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8821 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7911 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8914 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0592 calculate D2E/DX2 analytically ! ! A53 A(8,23,11) 60.447 calculate D2E/DX2 analytically ! ! A54 A(8,23,21) 104.4739 calculate D2E/DX2 analytically ! ! A55 A(11,23,21) 104.4879 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.6511 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.2436 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.5031 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.5441 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.8633 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0376 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.1792 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1412 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5089 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.0626 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.5558 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.6173 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.8112 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.5703 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 54.9167 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.3452 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -70.0363 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -56.5176 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 71.9824 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -173.072 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.9097 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -166.5903 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -51.6447 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.3969 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -49.8968 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 65.0487 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.476 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.4553 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.6989 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.6302 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.2563 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 100.8124 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.6753 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.6288 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.9402 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.579 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.6255 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.8055 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 70.0135 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -54.94 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.371 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -71.9676 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 56.5291 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 173.0868 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 166.6121 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.8912 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 51.6666 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 49.9184 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4151 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -65.0272 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,23) -101.5143 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,23) 142.7609 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,23) 24.0526 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) 0.0642 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.8273 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -119.63 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.6969 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 0.0661 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.6088 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 119.7688 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.4682 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 0.0745 calculate D2E/DX2 analytically ! ! D65 D(7,8,23,11) -26.0327 calculate D2E/DX2 analytically ! ! D66 D(7,8,23,21) 72.6324 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,23) 101.4181 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,23) -24.1525 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,23) -142.866 calculate D2E/DX2 analytically ! ! D70 D(10,11,23,8) 26.0769 calculate D2E/DX2 analytically ! ! D71 D(10,11,23,21) -72.5645 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0026 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -101.0978 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) 115.1285 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 101.245 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.1499 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -143.6238 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) -115.1693 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 143.7356 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0381 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) -109.462 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 154.3807 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 5.6737 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) 109.4575 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -5.6127 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -154.4879 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 9.0236 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 128.3468 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -110.4757 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -9.0469 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -128.3654 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 110.4464 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,8) 27.6572 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,11) 90.3071 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,8) -90.3037 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,11) -27.6539 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,8) 148.6691 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,11) -148.681 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118608 -0.703279 -0.657327 2 6 0 1.176928 -1.364710 0.116109 3 6 0 1.175236 1.364338 0.116770 4 6 0 2.118146 0.704477 -0.656789 5 1 0 2.684345 -1.243294 -1.414120 6 1 0 2.683508 1.245484 -1.413132 7 6 0 0.729462 -0.779974 1.440219 8 1 0 -0.253577 -1.184637 1.705062 9 1 0 1.418466 -1.143072 2.215469 10 6 0 0.729331 0.778203 1.440920 11 1 0 -0.253456 1.182415 1.707257 12 1 0 1.419261 1.140744 2.215576 13 1 0 1.072805 2.444559 0.023422 14 1 0 1.074765 -2.444822 0.021319 15 6 0 -0.739548 0.695243 -0.997682 16 1 0 -0.460293 1.345442 -1.809986 17 6 0 -0.740103 -0.693972 -0.998783 18 1 0 -0.459432 -1.343768 -1.810837 19 8 0 -1.823165 -1.147762 -0.249896 20 8 0 -1.823155 1.148115 -0.248515 21 6 0 -2.431821 -0.000116 0.334578 22 1 0 -3.508463 -0.000050 0.119032 23 1 0 -2.264915 -0.000860 1.420483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386526 0.000000 3 C 2.400878 2.729049 0.000000 4 C 1.407756 2.400999 1.386683 0.000000 5 H 1.088307 2.151429 3.379464 2.165166 0.000000 6 H 2.165186 3.379567 2.151654 1.088292 2.488778 7 C 2.517004 1.515061 2.558966 2.920528 3.490485 8 H 3.382284 2.145587 3.325876 3.843456 4.285338 9 H 2.989410 2.124800 3.278842 3.486094 3.845310 10 C 2.920191 2.558817 1.515176 2.516868 4.007466 11 H 3.843668 3.326500 2.145671 3.382549 4.925214 12 H 3.484691 3.277772 2.124742 2.988185 4.523137 13 H 3.386149 3.811820 1.089075 2.140867 4.273622 14 H 2.140827 1.089066 3.811680 3.386230 2.468785 15 C 3.200119 3.026024 2.314322 2.877969 3.956562 16 H 3.489500 3.706112 2.527390 2.896386 4.092311 17 C 2.879046 2.316869 3.024834 3.200345 3.493008 18 H 2.896050 2.528090 3.704274 3.488702 3.170302 19 O 3.987623 3.030113 3.928804 4.373818 4.656413 20 O 4.374046 3.930361 3.028288 3.987148 5.234025 21 C 4.710065 3.864313 3.862646 4.709719 5.547845 22 H 5.723739 4.880082 4.878381 5.723372 6.499775 23 H 4.901627 3.925272 3.924037 4.901406 5.837275 6 7 8 9 10 6 H 0.000000 7 C 4.007792 0.000000 8 H 4.924946 1.095563 0.000000 9 H 4.524630 1.098899 1.748706 0.000000 10 C 3.490383 1.558177 2.211022 2.183147 0.000000 11 H 4.285623 2.210975 2.367053 2.908865 1.095534 12 H 3.844062 2.183154 2.909709 2.283816 1.098878 13 H 2.468974 3.538760 4.214056 4.218489 2.214502 14 H 4.273647 2.214550 2.487479 2.574292 3.538711 15 C 3.491801 3.205873 3.327904 4.284947 2.848028 16 H 3.170327 4.061619 4.335850 5.091830 3.507899 17 C 3.956550 2.848815 2.790741 3.897759 3.206038 18 H 4.091512 3.507236 3.525514 4.447238 4.060768 19 O 5.233627 3.083450 2.507355 4.072618 3.617103 20 O 4.655731 3.617347 3.423707 4.672137 3.083213 21 C 5.547306 3.438652 2.833030 4.434953 3.438408 22 H 6.499184 4.507086 3.809596 5.475051 4.506880 23 H 5.836920 3.094139 2.351126 3.937505 3.094004 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.487424 2.574006 0.000000 14 H 4.214666 4.217787 4.889382 0.000000 15 C 2.791114 3.896659 2.717974 3.766975 0.000000 16 H 3.527089 4.447446 2.630558 4.480645 1.077301 17 C 3.328709 4.284990 3.765889 2.720263 1.389216 18 H 4.336014 5.090608 4.479250 2.631136 2.212974 19 O 3.424056 4.672167 4.622350 3.186522 2.264968 20 O 2.508021 4.072476 3.184541 4.623845 1.393036 21 C 2.833355 4.435149 4.284351 4.286124 2.263235 22 H 3.809954 5.475343 5.193581 5.195425 3.065514 23 H 2.351243 3.938094 4.367177 4.368532 2.942588 16 17 18 19 20 16 H 0.000000 17 C 2.212590 0.000000 18 H 2.689210 1.077239 0.000000 19 O 3.241507 1.392760 2.082000 0.000000 20 O 2.081951 2.264771 3.241924 2.295878 0.000000 21 C 3.208832 2.263006 3.209131 1.424487 1.424397 22 H 3.850039 3.065103 3.850528 2.072096 2.072110 23 H 3.937654 2.942499 3.937588 2.073811 2.073849 21 22 23 21 C 0.000000 22 H 1.098007 0.000000 23 H 1.098657 1.800052 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109926 -0.702664 -0.727354 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 2.109254 0.705091 -0.726222 5 1 0 2.649774 -1.242273 -1.503111 6 1 0 2.648568 1.246504 -1.501070 7 6 0 0.792686 -0.780456 1.416039 8 1 0 -0.180745 -1.185399 1.713883 9 1 0 1.507630 -1.143747 2.167341 10 6 0 0.792326 0.777721 1.417385 11 1 0 -0.180934 1.181652 1.717047 12 1 0 1.508058 1.140069 2.168361 13 1 0 1.087288 2.444713 -0.010254 14 1 0 1.089968 -2.444667 -0.014435 15 6 0 -0.758350 0.695493 -0.970062 16 1 0 -0.506895 1.346070 -1.791097 17 6 0 -0.758717 -0.693722 -0.971716 18 1 0 -0.505627 -1.343139 -1.793084 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -3.487712 -0.000741 0.239575 23 1 0 -2.200765 -0.001861 1.498128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0126997 0.9486403 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 650.5273629739 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= 1.05D-03 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) = -500.488668906 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17688 -19.17678 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52230 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80386 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00626 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905854 0.553620 -0.043917 0.509930 0.367122 -0.051735 2 C 0.553620 4.999106 -0.022709 -0.043977 -0.052125 0.006076 3 C -0.043917 -0.022709 4.999438 0.553207 0.006078 -0.052129 4 C 0.509930 -0.043977 0.553207 4.906639 -0.051766 0.367141 5 H 0.367122 -0.052125 0.006078 -0.051766 0.624236 -0.007408 6 H -0.051735 0.006076 -0.052129 0.367141 -0.007408 0.624204 7 C -0.023536 0.374522 -0.033017 -0.031226 0.005699 -0.000155 8 H 0.003488 -0.033807 0.001383 0.001075 -0.000199 0.000017 9 H -0.005854 -0.039443 0.002391 0.001684 -0.000050 -0.000001 10 C -0.031234 -0.033031 0.374438 -0.023503 -0.000156 0.005697 11 H 0.001072 0.001393 -0.033814 0.003498 0.000017 -0.000199 12 H 0.001693 0.002377 -0.039431 -0.005875 -0.000001 -0.000050 13 H 0.007381 0.000138 0.361909 -0.042418 -0.000145 -0.007992 14 H -0.042415 0.361918 0.000136 0.007378 -0.007997 -0.000145 15 C -0.022804 -0.006313 0.109808 -0.017022 -0.000073 0.000629 16 H 0.002103 0.001042 -0.018692 -0.004218 0.000020 0.000299 17 C -0.016775 0.109514 -0.006332 -0.022867 0.000633 -0.000075 18 H -0.004211 -0.018572 0.001040 0.002111 0.000297 0.000020 19 O 0.000576 -0.010785 -0.000390 0.000475 -0.000014 0.000001 20 O 0.000473 -0.000387 -0.010809 0.000584 0.000001 -0.000014 21 C -0.000126 0.000262 0.000260 -0.000127 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000712 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.023536 0.003488 -0.005854 -0.031234 0.001072 0.001693 2 C 0.374522 -0.033807 -0.039443 -0.033031 0.001393 0.002377 3 C -0.033017 0.001383 0.002391 0.374438 -0.033814 -0.039431 4 C -0.031226 0.001075 0.001684 -0.023503 0.003498 -0.005875 5 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 7 C 5.060533 0.352733 0.375835 0.333672 -0.027677 -0.034050 8 H 0.352733 0.605962 -0.042585 -0.027667 -0.012409 0.004407 9 H 0.375835 -0.042585 0.602115 -0.034072 0.004403 -0.012449 10 C 0.333672 -0.027667 -0.034072 5.060596 0.352765 0.375812 11 H -0.027677 -0.012409 0.004403 0.352765 0.605910 -0.042557 12 H -0.034050 0.004407 -0.012449 0.375812 -0.042557 0.602082 13 H 0.005214 -0.000156 -0.000112 -0.051193 -0.000667 -0.000657 14 H -0.051205 -0.000665 -0.000655 0.005215 -0.000156 -0.000112 15 C -0.014393 0.000553 0.000341 -0.004171 -0.010481 0.002067 16 H 0.000285 -0.000050 0.000003 0.000467 0.000522 -0.000059 17 C -0.004070 -0.010528 0.002061 -0.014443 0.000554 0.000341 18 H 0.000456 0.000522 -0.000059 0.000286 -0.000050 0.000003 19 O -0.004502 0.013093 0.000029 0.000324 0.000122 -0.000028 20 O 0.000317 0.000124 -0.000028 -0.004489 0.013059 0.000029 21 C -0.000447 -0.000292 -0.000014 -0.000443 -0.000289 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000526 -0.001805 0.000088 0.000519 -0.001797 0.000088 13 14 15 16 17 18 1 C 0.007381 -0.042415 -0.022804 0.002103 -0.016775 -0.004211 2 C 0.000138 0.361918 -0.006313 0.001042 0.109514 -0.018572 3 C 0.361909 0.000136 0.109808 -0.018692 -0.006332 0.001040 4 C -0.042418 0.007378 -0.017022 -0.004218 -0.022867 0.002111 5 H -0.000145 -0.007997 -0.000073 0.000020 0.000633 0.000297 6 H -0.007992 -0.000145 0.000629 0.000299 -0.000075 0.000020 7 C 0.005214 -0.051205 -0.014393 0.000285 -0.004070 0.000456 8 H -0.000156 -0.000665 0.000553 -0.000050 -0.010528 0.000522 9 H -0.000112 -0.000655 0.000341 0.000003 0.002061 -0.000059 10 C -0.051193 0.005215 -0.004171 0.000467 -0.014443 0.000286 11 H -0.000667 -0.000156 -0.010481 0.000522 0.000554 -0.000050 12 H -0.000657 -0.000112 0.002067 -0.000059 0.000341 0.000003 13 H 0.613637 -0.000004 -0.008924 -0.000385 0.001104 -0.000034 14 H -0.000004 0.613631 0.001095 -0.000033 -0.008883 -0.000375 15 C -0.008924 0.001095 4.923859 0.381029 0.490225 -0.042185 16 H -0.000385 -0.000033 0.381029 0.540804 -0.042174 -0.000191 17 C 0.001104 -0.008883 0.490225 -0.042174 4.923564 0.381022 18 H -0.000034 -0.000375 -0.042185 -0.000191 0.381022 0.540615 19 O -0.000011 0.000523 -0.039173 0.002499 0.230715 -0.036727 20 O 0.000524 -0.000011 0.230567 -0.036741 -0.039167 0.002501 21 C -0.000038 -0.000038 -0.058185 0.005646 -0.058166 0.005652 22 H 0.000000 0.000000 0.003986 0.000082 0.003977 0.000081 23 H 0.000009 0.000009 0.004880 -0.000394 0.004893 -0.000393 19 20 21 22 23 1 C 0.000576 0.000473 -0.000126 0.000006 -0.000061 2 C -0.010785 -0.000387 0.000262 -0.000074 0.000712 3 C -0.000390 -0.010809 0.000260 -0.000074 0.000715 4 C 0.000475 0.000584 -0.000127 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.004502 0.000317 -0.000447 0.000065 0.000526 8 H 0.013093 0.000124 -0.000292 0.000259 -0.001805 9 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 10 C 0.000324 -0.004489 -0.000443 0.000065 0.000519 11 H 0.000122 0.013059 -0.000289 0.000258 -0.001797 12 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 13 H -0.000011 0.000524 -0.000038 0.000000 0.000009 14 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 15 C -0.039173 0.230567 -0.058185 0.003986 0.004880 16 H 0.002499 -0.036741 0.005646 0.000082 -0.000394 17 C 0.230715 -0.039167 -0.058166 0.003977 0.004893 18 H -0.036727 0.002501 0.005652 0.000081 -0.000393 19 O 8.190448 -0.042481 0.255593 -0.035479 -0.050917 20 O -0.042481 8.190692 0.255716 -0.035491 -0.050921 21 C 0.255593 0.255716 4.669032 0.366206 0.360638 22 H -0.035479 -0.035491 0.366206 0.618375 -0.072758 23 H -0.050917 -0.050921 0.360638 -0.072758 0.665453 Mulliken charges: 1 1 C -0.110648 2 C -0.149457 3 C -0.149489 4 C -0.110666 5 H 0.115831 6 H 0.115820 7 C -0.285579 8 H 0.146546 9 H 0.146373 10 C -0.285455 11 H 0.146521 12 H 0.146384 13 H 0.122819 14 H 0.122790 15 C 0.074684 16 H 0.168136 17 C 0.074878 18 H 0.168191 19 O -0.473893 20 O -0.474050 21 C 0.199173 22 H 0.150513 23 H 0.140578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005183 2 C -0.026666 3 C -0.026670 4 C 0.005153 7 C 0.007340 10 C 0.007450 15 C 0.242820 17 C 0.243069 19 O -0.473893 20 O -0.474050 21 C 0.490265 APT charges: 1 1 C -0.098564 2 C 0.123107 3 C 0.123931 4 C -0.099825 5 H 0.001883 6 H 0.001940 7 C 0.068939 8 H -0.021286 9 H -0.041907 10 C 0.068951 11 H -0.021303 12 H -0.041882 13 H -0.027084 14 H -0.027102 15 C 0.345361 16 H 0.008076 17 C 0.346142 18 H 0.008224 19 O -0.678869 20 O -0.678123 21 C 0.788519 22 H -0.078423 23 H -0.070701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096682 2 C 0.096005 3 C 0.096847 4 C -0.097885 7 C 0.005746 10 C 0.005765 15 C 0.353437 17 C 0.354366 19 O -0.678869 20 O -0.678123 21 C 0.639395 Electronic spatial extent (au): = 1462.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= -0.0011 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0603 YY= -66.2577 ZZ= -61.0978 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7858 ZZ= 3.3742 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3396 YYY= 0.0101 ZZZ= -4.5870 XYY= 4.5856 XXY= -0.0160 XXZ= 2.3228 XZZ= -4.2935 YZZ= -0.0057 YYZ= -4.6296 XYZ= 0.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4131 YYYY= -454.0233 ZZZZ= -400.8074 XXXY= 0.0378 XXXZ= -25.2319 YYYX= -0.0023 YYYZ= -0.0032 ZZZX= 1.4139 ZZZY= 0.0232 XXYY= -270.3197 XXZZ= -230.4656 YYZZ= -137.0174 XXYZ= -0.0233 YYXZ= -2.4746 ZZXY= -0.0062 N-N= 6.505273629739D+02 E-N=-2.466023354610D+03 KE= 4.958566697752D+02 Exact polarizability: 121.191 0.014 96.577 -6.401 -0.006 86.091 Approx polarizability: 204.013 0.067 180.115 -8.215 0.014 127.239 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 --- -528.8454 -6.5634 -0.0010 -0.0006 0.0005 1.5659 Low frequencies --- 12.4986 98.4782 122.9536 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6446810 5.1135114 9.0388681 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 -- -528.8454 98.4734 122.9500 Red. masses -- 6.9479 4.2690 2.4709 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4130 0.0098 10.0846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 -0.08 0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 -0.19 -0.06 0.02 -0.01 0.00 0.03 4 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 7 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 8 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 9 1 -0.11 0.02 0.10 0.07 -0.10 0.01 0.06 0.01 0.02 10 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 11 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 12 1 -0.11 -0.02 0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 13 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 14 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 15 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 17 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 19 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1188 172.9743 199.9734 Red. masses -- 4.5125 4.0402 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4484 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 3 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 5 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 6 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 8 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 9 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 10 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 12 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 13 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 14 1 0.29 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 15 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 16 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 17 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 18 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2494 278.3630 369.6346 Red. masses -- 6.9587 4.5424 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2563 0.6285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 7 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 8 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 9 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 10 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.20 -0.01 0.28 12 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 13 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 14 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 15 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8385 539.4769 592.9198 Red. masses -- 4.7171 4.0278 3.8972 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5694 0.8394 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.07 0.16 2 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.10 0.05 0.01 3 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.11 0.02 -0.01 4 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.17 5 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.05 0.33 6 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.03 -0.34 7 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.05 8 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 9 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.16 -0.03 -0.11 10 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.07 -0.04 11 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.06 -0.08 -0.25 12 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.12 13 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.01 0.02 14 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.03 -0.01 15 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.23 0.04 0.22 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 -0.19 18 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 19 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6471 707.3985 745.7527 Red. masses -- 5.4286 1.2350 5.6457 Frc consts -- 1.1348 0.3641 1.8499 IR Inten -- 0.8927 31.6113 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 3 6 0.01 -0.31 0.02 0.02 0.05 0.01 0.01 0.01 0.01 4 6 0.14 -0.03 -0.16 -0.04 -0.02 -0.04 0.03 0.01 0.04 5 1 0.02 -0.21 -0.09 0.31 -0.03 0.24 -0.27 0.07 -0.22 6 1 0.04 0.22 -0.06 0.31 0.03 0.25 -0.27 -0.07 -0.22 7 6 -0.05 0.06 0.19 0.00 0.00 0.02 0.02 -0.01 0.00 8 1 -0.09 -0.04 -0.05 0.00 0.02 0.02 -0.03 0.04 -0.07 9 1 -0.15 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 10 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 11 1 -0.09 0.04 -0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 1 -0.13 0.11 0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 13 1 0.05 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 14 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 16 1 -0.21 0.00 -0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 17 6 -0.04 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 18 1 -0.19 0.00 -0.13 -0.26 0.06 -0.19 -0.14 -0.22 0.04 19 8 -0.01 0.01 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8988 811.9943 834.9262 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7237 0.0035 19.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 3 6 -0.02 -0.05 0.00 0.02 -0.07 0.01 -0.02 0.02 -0.01 4 6 -0.03 0.00 -0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 5 1 0.22 -0.09 0.21 0.15 0.00 0.18 -0.14 0.04 -0.18 6 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 7 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 8 1 0.07 -0.09 0.16 0.00 0.04 0.11 -0.02 0.01 -0.05 9 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 10 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 11 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.06 12 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 13 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.11 14 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 15 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 16 1 0.36 0.21 0.31 0.18 0.05 0.21 0.36 0.21 0.42 17 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 18 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 -0.36 0.21 -0.42 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1703 855.6429 875.8232 Red. masses -- 2.2449 1.4317 3.2608 Frc consts -- 0.9336 0.6176 1.4737 IR Inten -- 0.0201 0.2021 20.3573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 2 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 5 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.14 0.01 0.10 6 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.09 7 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 8 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 9 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 10 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 11 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.03 -0.06 12 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 -0.01 0.03 0.00 13 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 14 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 15 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 16 1 0.04 0.04 0.03 -0.18 -0.12 -0.17 0.35 0.38 0.20 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 18 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.34 0.38 -0.19 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8063 948.6886 961.8723 Red. masses -- 2.2213 3.1668 1.2954 Frc consts -- 1.1193 1.6793 0.7061 IR Inten -- 0.6122 48.4105 1.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.02 0.04 2 6 0.01 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 3 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.00 -0.06 4 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.05 5 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.22 0.09 -0.18 6 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.26 -0.10 -0.21 7 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 8 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 9 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.01 10 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 11 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.02 0.00 12 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.01 0.15 -0.02 13 1 -0.05 0.11 -0.26 -0.06 0.02 -0.08 0.50 0.08 0.15 14 1 0.05 0.11 0.25 0.05 0.02 0.08 0.49 -0.07 0.16 15 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 16 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.13 0.20 0.15 17 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 18 1 -0.01 0.10 -0.11 -0.39 -0.19 0.06 0.12 -0.20 0.15 19 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4934 1007.0557 1012.0994 Red. masses -- 1.7844 5.4118 1.7601 Frc consts -- 0.9739 3.2337 1.0623 IR Inten -- 12.9444 19.6401 7.3906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 2 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 3 6 -0.01 0.10 -0.01 0.02 0.03 0.04 0.05 0.09 0.04 4 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 5 1 0.53 -0.14 0.34 0.09 -0.01 0.04 -0.15 0.02 -0.27 6 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 0.15 0.03 0.27 7 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 8 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 9 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 10 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.02 -0.03 -0.08 11 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 12 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 13 1 0.10 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 14 1 -0.16 0.12 0.00 -0.24 0.00 -0.03 0.48 0.00 0.33 15 6 0.01 -0.02 0.01 0.21 0.06 -0.19 0.02 0.02 0.01 16 1 0.07 -0.05 0.00 0.15 0.24 -0.08 -0.08 -0.01 -0.05 17 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 18 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 0.08 -0.01 0.05 19 8 0.00 0.03 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2401 1053.6249 1071.1425 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3044 1.3791 IR Inten -- 5.1853 5.9502 97.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 2 6 -0.05 -0.14 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 4 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 5 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 6 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 7 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 8 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.07 9 1 -0.04 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 10 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 11 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 12 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 13 1 -0.15 0.16 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 14 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 15 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 16 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.17 17 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 18 1 0.01 -0.13 0.08 -0.06 0.00 0.03 0.29 0.50 -0.16 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.07 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3088 1111.4541 1158.1700 Red. masses -- 3.1546 1.7231 1.4830 Frc consts -- 2.2298 1.2541 1.1720 IR Inten -- 0.6404 0.6260 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 3 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 6 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 7 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 8 1 -0.01 0.04 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 9 1 -0.05 -0.01 0.08 -0.03 0.24 0.12 0.01 -0.03 -0.02 10 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 11 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 12 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 13 1 -0.04 -0.03 -0.02 0.10 -0.03 -0.31 0.02 0.00 -0.02 14 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 15 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 16 1 -0.59 -0.11 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 17 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 18 1 0.58 -0.12 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 19 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5291 1184.7906 1206.2033 Red. masses -- 1.1422 1.1709 1.8406 Frc consts -- 0.9443 0.9684 1.5778 IR Inten -- 44.8690 2.1226 208.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 2 6 0.01 -0.01 0.00 -0.05 -0.04 0.05 -0.01 -0.01 0.00 3 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 -0.01 0.01 0.00 4 6 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 5 1 -0.13 -0.29 0.12 0.20 0.43 -0.17 -0.10 -0.23 0.09 6 1 -0.20 0.44 0.18 -0.12 0.27 0.11 -0.10 0.23 0.09 7 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 8 1 -0.06 0.27 0.18 0.02 -0.12 -0.08 0.02 -0.01 -0.02 9 1 0.02 -0.05 -0.06 0.00 -0.09 -0.03 -0.07 0.27 0.20 10 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 11 1 -0.06 -0.29 0.19 0.00 0.00 0.00 0.02 0.01 -0.02 12 1 0.01 0.00 -0.04 -0.01 -0.11 0.06 -0.07 -0.27 0.20 13 1 0.24 -0.03 -0.45 0.25 -0.04 -0.37 0.10 0.00 -0.18 14 1 0.12 0.01 -0.26 -0.33 -0.05 0.53 0.10 0.00 -0.18 15 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 16 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 0.18 17 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 18 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 -0.31 0.18 19 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.01 0.00 -0.01 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 -0.01 0.02 0.01 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.0721 1236.3030 1298.8903 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0164 22.2871 3.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 8 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 9 1 0.00 0.01 0.00 -0.11 0.41 0.33 -0.04 0.51 0.21 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 11 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 12 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 13 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 14 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 15 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 16 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 17 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 18 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2755 1318.7089 1371.3538 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0263 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 5 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 7 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 8 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 9 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 0.08 -0.24 -0.19 10 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 11 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 12 1 0.01 0.05 -0.03 0.07 0.23 -0.18 -0.08 -0.24 0.18 13 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 15 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4404 1453.8252 1464.5434 Red. masses -- 1.5892 2.5659 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7751 81.0592 4.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 2 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 5 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 6 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 7 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 8 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 9 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 10 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 11 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.04 0.00 12 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 13 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 -0.01 14 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 16 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 17 6 0.00 0.00 0.00 -0.06 -0.21 0.01 -0.04 -0.03 0.03 18 1 0.01 0.00 0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 -0.01 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8092 1521.1364 1540.2766 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0416 1.3315 6.2135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 2 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 4 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 5 1 0.20 0.23 -0.18 -0.01 -0.06 0.01 0.03 0.05 -0.02 6 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 7 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 8 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 9 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 10 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 11 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 12 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 13 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 14 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 15 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 16 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 17 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 18 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 23 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5825 1583.0560 1601.7062 Red. masses -- 2.9917 1.0961 3.6476 Frc consts -- 4.2873 1.6184 5.5134 IR Inten -- 8.0833 7.1377 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 2 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.15 0.08 -0.17 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 4 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 -0.16 5 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.44 0.04 7 6 -0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 8 1 -0.14 0.07 -0.36 0.03 -0.04 0.03 0.04 -0.01 0.23 9 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 10 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 11 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 12 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 13 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 14 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 15 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3987 3020.9744 3036.3249 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5779 106.9183 72.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 8 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 9 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 10 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 11 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 12 1 0.46 0.22 0.47 0.02 0.01 0.02 0.45 0.21 0.46 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.1569 3069.0863 3087.3662 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3331 7.6609 35.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 8 1 -0.06 -0.02 0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 9 1 0.00 0.00 0.00 0.07 -0.04 0.09 0.12 -0.07 0.14 10 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 11 1 -0.06 0.02 0.02 -0.62 0.24 0.18 0.61 -0.24 -0.18 12 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4876 3159.2492 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9185 5.7991 49.5605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 5 1 0.25 -0.25 -0.35 -0.15 0.15 0.22 -0.25 0.25 0.36 6 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 13 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.48 -0.04 14 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 0.05 0.49 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8060 3290.8904 3307.6500 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7690 0.0873 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.01 0.04 -0.04 16 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.42 0.51 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854871782.108961902.45040 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00026 Z 0.01598 0.00026 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01270 0.94864 1 imaginary frequencies ignored. Zero-point vibrational energy 509184.2 (Joules/Mol) 121.69795 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.68 176.90 194.41 248.87 287.72 (Kelvin) 351.42 400.50 531.82 730.67 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.93 1456.18 1470.77 1515.93 1541.13 1575.90 1599.13 1666.35 1704.27 1704.65 1735.46 1738.14 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.57 2216.11 2243.89 2277.66 2304.50 4341.36 4346.50 4368.59 4404.32 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.85 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203259 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159500 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285410 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.568 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431737D-73 -73.364781 -168.928651 Total V=0 0.692360D+16 15.840332 36.473713 Vib (Bot) 0.914086D-87 -87.039013 -200.414734 Vib (Bot) 1 0.208470D+01 0.319044 0.734627 Vib (Bot) 2 0.166097D+01 0.220362 0.507402 Vib (Bot) 3 0.150681D+01 0.178060 0.409998 Vib (Bot) 4 0.116392D+01 0.065925 0.151797 Vib (Bot) 5 0.997119D+00 -0.001253 -0.002885 Vib (Bot) 6 0.801223D+00 -0.096246 -0.221615 Vib (Bot) 7 0.691283D+00 -0.160344 -0.369207 Vib (Bot) 8 0.492661D+00 -0.307452 -0.707934 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135149 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253670D+00 -0.595731 -1.371720 Vib (Bot) 12 0.251807D+00 -0.598933 -1.379094 Vib (V=0) 0.146589D+03 2.166100 4.987630 Vib (V=0) 1 0.264383D+01 0.422233 0.972227 Vib (V=0) 2 0.223460D+01 0.349199 0.804060 Vib (V=0) 3 0.208760D+01 0.319648 0.736017 Vib (V=0) 4 0.176678D+01 0.247181 0.569156 Vib (V=0) 5 0.161546D+01 0.208296 0.479619 Vib (V=0) 6 0.144444D+01 0.159698 0.367719 Vib (V=0) 7 0.135315D+01 0.131347 0.302438 Vib (V=0) 8 0.120194D+01 0.079881 0.183934 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640697D+06 5.806653 13.370312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034436 0.000007268 -0.000007440 2 6 -0.000044200 -0.000010063 -0.000010235 3 6 0.000035765 -0.000011063 0.000011484 4 6 -0.000031455 0.000002771 0.000007496 5 1 0.000001057 0.000001426 0.000001216 6 1 -0.000001769 0.000000801 -0.000001892 7 6 0.000001528 0.000002608 0.000017310 8 1 0.000003123 -0.000000348 -0.000010073 9 1 -0.000001787 0.000001194 -0.000000574 10 6 -0.000000256 0.000003457 -0.000008389 11 1 -0.000008413 0.000002145 -0.000002344 12 1 -0.000000387 0.000000348 0.000002005 13 1 -0.000009895 -0.000001957 -0.000007567 14 1 0.000012247 -0.000002191 0.000005965 15 6 -0.000055625 0.000001980 -0.000018891 16 1 0.000014542 0.000000146 0.000011741 17 6 0.000062238 -0.000010554 0.000020529 18 1 -0.000014233 -0.000000042 -0.000013213 19 8 -0.000014562 0.000004884 -0.000003264 20 8 0.000010348 -0.000000853 0.000005020 21 6 0.000002137 0.000003760 -0.000001764 22 1 0.000000093 0.000004374 -0.000000458 23 1 0.000005068 -0.000000089 0.000003340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062238 RMS 0.000015247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021346 RMS 0.000004122 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00086 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23373 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32284 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36576 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D79 D82 1 -0.56601 -0.56473 0.16962 -0.16957 -0.14506 D86 D75 D73 R20 D29 1 0.14487 0.11842 -0.11835 0.11436 0.11062 Angle between quadratic step and forces= 67.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039549 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 0.00002 0.00000 0.00014 0.00014 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R6 4.37825 -0.00001 0.00000 -0.00229 -0.00229 4.37596 R7 2.62045 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R8 2.86327 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 4.37344 0.00000 0.00000 0.00239 0.00239 4.37583 R11 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44298 0.00000 0.00000 -0.00182 -0.00182 4.44116 R16 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R18 4.44321 -0.00001 0.00000 -0.00206 -0.00206 4.44114 R19 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63246 -0.00001 0.00000 -0.00025 -0.00025 2.63221 R22 2.03569 0.00001 0.00000 0.00006 0.00006 2.03574 R23 2.63193 0.00001 0.00000 0.00026 0.00026 2.63220 R24 2.69189 0.00000 0.00000 -0.00009 -0.00009 2.69180 R25 2.69172 -0.00001 0.00000 0.00007 0.00007 2.69179 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R27 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.06759 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A2 2.09931 0.00001 0.00000 0.00008 0.00008 2.09938 A3 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A4 2.09901 0.00000 0.00000 -0.00023 -0.00023 2.09878 A5 2.08091 0.00000 0.00000 -0.00010 -0.00010 2.08082 A6 1.72685 0.00000 0.00000 0.00047 0.00047 1.72732 A7 2.01655 0.00000 0.00000 -0.00011 -0.00011 2.01644 A8 1.63529 0.00000 0.00000 0.00048 0.00048 1.63577 A9 1.73921 0.00001 0.00000 0.00003 0.00003 1.73924 A10 2.09850 0.00000 0.00000 0.00027 0.00027 2.09877 A11 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A12 1.72782 0.00000 0.00000 -0.00047 -0.00047 1.72735 A13 2.01632 0.00000 0.00000 0.00012 0.00012 2.01644 A14 1.63635 0.00000 0.00000 -0.00055 -0.00055 1.63580 A15 1.73926 -0.00001 0.00000 -0.00003 -0.00003 1.73923 A16 2.06723 0.00001 0.00000 0.00018 0.00018 2.06741 A17 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A18 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A19 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A20 1.87954 0.00000 0.00000 -0.00007 -0.00007 1.87947 A21 1.96748 0.00000 0.00000 0.00003 0.00003 1.96752 A22 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A23 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A25 2.15601 0.00000 0.00000 -0.00033 -0.00033 2.15568 A26 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A27 1.91106 0.00000 0.00000 -0.00006 -0.00006 1.91100 A28 1.87935 0.00000 0.00000 0.00012 0.00012 1.87947 A29 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A31 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A32 2.15569 0.00000 0.00000 -0.00001 -0.00001 2.15568 A33 1.54493 0.00000 0.00000 -0.00078 -0.00078 1.54415 A34 1.86484 0.00000 0.00000 -0.00053 -0.00053 1.86431 A35 1.86567 0.00000 0.00000 -0.00010 -0.00010 1.86557 A36 2.21811 0.00000 0.00000 0.00041 0.00041 2.21853 A37 1.99427 0.00000 0.00000 0.00024 0.00024 1.99452 A38 1.90203 0.00001 0.00000 0.00024 0.00024 1.90228 A39 1.86376 0.00000 0.00000 0.00052 0.00052 1.86428 A40 1.54333 0.00000 0.00000 0.00080 0.00080 1.54413 A41 1.86540 0.00000 0.00000 0.00017 0.00017 1.86558 A42 2.21893 0.00000 0.00000 -0.00039 -0.00039 2.21854 A43 1.90255 -0.00001 0.00000 -0.00027 -0.00027 1.90228 A44 1.99479 0.00000 0.00000 -0.00027 -0.00027 1.99452 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86553 0.00000 0.00000 -0.00009 -0.00009 1.86544 A47 1.87434 0.00000 0.00000 -0.00002 -0.00003 1.87432 A48 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A49 1.91780 0.00000 0.00000 0.00008 0.00008 1.91788 A50 1.91622 0.00000 0.00000 -0.00006 -0.00006 1.91615 A51 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A52 1.92089 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05500 0.00000 0.00000 0.00053 0.00053 1.05553 A54 1.82341 0.00000 0.00000 0.00057 0.00057 1.82398 A55 1.82366 0.00000 0.00000 0.00033 0.00033 1.82399 D1 -0.60022 0.00000 0.00000 -0.00069 -0.00069 -0.60091 D2 2.99588 0.00000 0.00000 0.00041 0.00041 2.99629 D3 1.13872 0.00000 0.00000 0.00011 0.00011 1.13882 D4 2.78386 0.00000 0.00000 -0.00035 -0.00035 2.78351 D5 0.09676 0.00000 0.00000 0.00076 0.00076 0.09752 D6 -1.76040 0.00000 0.00000 0.00045 0.00045 -1.75994 D7 -0.00066 0.00001 0.00000 0.00065 0.00065 -0.00001 D8 -2.90038 0.00000 0.00000 0.00035 0.00035 -2.90003 D9 2.89971 0.00000 0.00000 0.00031 0.00031 2.90002 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.74905 0.00000 0.00000 0.00096 0.00096 2.75001 D12 -1.53698 0.00000 0.00000 0.00098 0.00098 -1.53600 D13 0.56821 0.00000 0.00000 0.00097 0.00097 0.56918 D14 -0.83108 -0.00001 0.00000 -0.00010 -0.00010 -0.83118 D15 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16599 D16 -3.01192 0.00000 0.00000 -0.00009 -0.00009 -3.01201 D17 0.95848 0.00000 0.00000 0.00016 0.00016 0.95863 D18 2.95563 0.00000 0.00000 0.00018 0.00018 2.95581 D19 -1.22236 0.00000 0.00000 0.00017 0.00017 -1.22219 D20 -0.98642 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D21 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D22 -3.02068 0.00001 0.00000 -0.00012 -0.00012 -3.02079 D23 1.13289 0.00000 0.00000 -0.00014 -0.00014 1.13275 D24 -2.90755 0.00000 0.00000 -0.00016 -0.00016 -2.90770 D25 -0.90137 0.00000 0.00000 -0.00016 -0.00016 -0.90153 D26 -3.11361 0.00000 0.00000 -0.00014 -0.00014 -3.11375 D27 -0.87086 0.00000 0.00000 -0.00015 -0.00015 -0.87102 D28 1.13531 0.00000 0.00000 -0.00016 -0.00016 1.13515 D29 0.60172 0.00000 0.00000 -0.00078 -0.00078 0.60094 D30 -2.78302 0.00000 0.00000 -0.00047 -0.00047 -2.78349 D31 -2.99671 0.00000 0.00000 0.00041 0.00041 -2.99630 D32 -0.09827 0.00000 0.00000 0.00072 0.00072 -0.09755 D33 -1.13894 -0.00001 0.00000 0.00010 0.00010 -1.13884 D34 1.75951 0.00000 0.00000 0.00040 0.00040 1.75991 D35 -0.57029 0.00000 0.00000 0.00105 0.00105 -0.56924 D36 -2.75114 0.00000 0.00000 0.00108 0.00108 -2.75006 D37 1.53485 0.00000 0.00000 0.00110 0.00110 1.53594 D38 3.01207 0.00000 0.00000 -0.00008 -0.00008 3.01200 D39 0.83122 0.00000 0.00000 -0.00005 -0.00005 0.83117 D40 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D41 1.22197 0.00000 0.00000 0.00022 0.00022 1.22218 D42 -0.95888 0.00000 0.00000 0.00024 0.00024 -0.95865 D43 -2.95608 0.00000 0.00000 0.00026 0.00026 -2.95582 D44 -1.25607 0.00000 0.00000 -0.00013 -0.00013 -1.25621 D45 0.98662 0.00000 0.00000 -0.00009 -0.00009 0.98653 D46 3.02094 0.00000 0.00000 -0.00012 -0.00012 3.02081 D47 2.90793 0.00000 0.00000 -0.00021 -0.00021 2.90772 D48 -1.13256 0.00000 0.00000 -0.00017 -0.00017 -1.13273 D49 0.90175 0.00000 0.00000 -0.00020 -0.00020 0.90155 D50 0.87124 0.00000 0.00000 -0.00021 -0.00021 0.87103 D51 3.11393 0.00000 0.00000 -0.00016 -0.00016 3.11377 D52 -1.13494 0.00000 0.00000 -0.00020 -0.00020 -1.13513 D53 -1.77176 0.00000 0.00000 0.00049 0.00049 -1.77127 D54 2.49165 0.00000 0.00000 0.00056 0.00056 2.49220 D55 0.41980 0.00000 0.00000 0.00049 0.00049 0.42029 D56 0.00112 0.00000 0.00000 -0.00109 -0.00109 0.00003 D57 2.16119 0.00000 0.00000 -0.00117 -0.00117 2.16003 D58 -2.08794 0.00000 0.00000 -0.00121 -0.00121 -2.08915 D59 -2.15892 0.00000 0.00000 -0.00104 -0.00104 -2.15996 D60 0.00115 0.00000 0.00000 -0.00112 -0.00112 0.00004 D61 2.03521 0.00000 0.00000 -0.00116 -0.00116 2.03405 D62 2.09036 0.00000 0.00000 -0.00114 -0.00114 2.08922 D63 -2.03275 0.00000 0.00000 -0.00122 -0.00122 -2.03397 D64 0.00130 0.00000 0.00000 -0.00126 -0.00126 0.00004 D65 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45441 D66 1.26767 0.00000 0.00000 0.00012 0.00012 1.26779 D67 1.77008 0.00000 0.00000 0.00113 0.00113 1.77121 D68 -0.42154 0.00000 0.00000 0.00119 0.00119 -0.42035 D69 -2.49348 0.00000 0.00000 0.00122 0.00122 -2.49226 D70 0.45513 0.00000 0.00000 -0.00069 -0.00069 0.45444 D71 -1.26649 0.00000 0.00000 -0.00126 -0.00126 -1.26775 D72 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D73 -1.76449 -0.00001 0.00000 -0.00128 -0.00128 -1.76577 D74 2.00937 0.00001 0.00000 0.00038 0.00038 2.00975 D75 1.76706 -0.00001 0.00000 -0.00126 -0.00126 1.76580 D76 0.00262 -0.00001 0.00000 -0.00258 -0.00258 0.00004 D77 -2.50671 0.00000 0.00000 -0.00092 -0.00092 -2.50763 D78 -2.01008 0.00001 0.00000 0.00032 0.00032 -2.00976 D79 2.50866 0.00000 0.00000 -0.00100 -0.00100 2.50766 D80 -0.00067 0.00001 0.00000 0.00066 0.00066 -0.00001 D81 -1.91047 0.00000 0.00000 0.00046 0.00046 -1.91001 D82 2.69445 0.00000 0.00000 0.00133 0.00133 2.69578 D83 0.09902 -0.00001 0.00000 -0.00009 -0.00009 0.09893 D84 1.91039 0.00000 0.00000 -0.00039 -0.00039 1.91000 D85 -0.09796 -0.00001 0.00000 -0.00096 -0.00096 -0.09892 D86 -2.69632 0.00000 0.00000 0.00051 0.00051 -2.69581 D87 0.15749 0.00000 0.00000 0.00090 0.00090 0.15839 D88 2.24007 0.00000 0.00000 0.00084 0.00084 2.24092 D89 -1.92816 0.00000 0.00000 0.00096 0.00096 -1.92720 D90 -0.15790 0.00000 0.00000 -0.00050 -0.00050 -0.15839 D91 -2.24040 0.00000 0.00000 -0.00052 -0.00052 -2.24092 D92 1.92765 0.00000 0.00000 -0.00046 -0.00046 1.92719 D93 0.48271 0.00000 0.00000 -0.00039 -0.00039 0.48232 D94 1.57616 0.00000 0.00000 0.00031 0.00031 1.57646 D95 -1.57610 0.00000 0.00000 -0.00036 -0.00036 -1.57646 D96 -0.48265 0.00000 0.00000 0.00034 0.00034 -0.48232 D97 2.59477 0.00000 0.00000 -0.00025 -0.00025 2.59452 D98 -2.59497 0.00000 0.00000 0.00045 0.00045 -2.59452 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 7 16:59:29 2017.