Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10024789/Gau-2360.inp" -scrdir="/home/scan-user-1/run/10024789/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2361. 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 18-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3466581.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73994 0.70229 -0.86778 C -0.74345 -0.69378 -0.8838 O -1.80225 1.14036 -0.07848 H -0.47448 1.34056 -1.70204 H -0.4667 -1.32186 -1.72133 O -1.79906 -1.14815 -0.09926 C -2.58739 -0.00712 0.20805 H -2.8471 -0.01778 1.27065 H -3.5005 -0.0035 -0.41279 C 0.82583 -0.71209 1.4663 C 1.10452 -1.36349 0.26824 C 1.06709 1.35864 0.27969 C 0.80982 0.68996 1.47479 H 0.413 -1.26616 2.3057 H 0.98216 -2.44431 0.21812 H 0.92743 2.43809 0.2448 H 0.38421 1.22476 2.32009 C 2.07759 0.79365 -0.69957 H 3.07278 1.1619 -0.41547 H 1.89276 1.1939 -1.70543 C 2.091 -0.76376 -0.71357 H 3.09689 -1.11916 -0.45077 H 1.89956 -1.14987 -1.72374 Add virtual bond connecting atoms C11 and C2 Dist= 4.31D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.48D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.48D+00. The following ModRedundant input section has been read: B 1 12 F B 2 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2389 frozen, calculate D2E/DX2 analyt! ! R5 R(2,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3915 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.2783 frozen, calculate D2E/DX2 analyt! ! R8 R(3,7) 1.4196 calculate D2E/DX2 analytically ! ! R9 R(4,20) 2.3718 calculate D2E/DX2 analytically ! ! R10 R(5,23) 2.3725 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4205 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1042 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3919 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.4022 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0872 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.5155 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3934 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.089 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.5163 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0871 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0985 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5575 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5903 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 125.5104 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.5198 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.9486 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 103.4577 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 91.3857 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 126.0314 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 108.7806 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 106.6243 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 116.1401 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 90.7622 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 103.5469 calculate D2E/DX2 analytically ! ! A13 A(1,3,7) 106.3635 calculate D2E/DX2 analytically ! ! A14 A(1,4,20) 102.0771 calculate D2E/DX2 analytically ! ! A15 A(2,5,23) 102.3358 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 106.3014 calculate D2E/DX2 analytically ! ! A17 A(3,7,6) 107.3783 calculate D2E/DX2 analytically ! ! A18 A(3,7,8) 109.5868 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 109.9515 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 109.5162 calculate D2E/DX2 analytically ! ! A21 A(6,7,9) 109.8724 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.4791 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 118.3895 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.1379 calculate D2E/DX2 analytically ! ! A25 A(13,10,14) 120.0377 calculate D2E/DX2 analytically ! ! A26 A(2,11,10) 97.774 calculate D2E/DX2 analytically ! ! A27 A(2,11,15) 100.216 calculate D2E/DX2 analytically ! ! A28 A(2,11,21) 94.8221 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 118.794 calculate D2E/DX2 analytically ! ! A30 A(10,11,21) 120.1824 calculate D2E/DX2 analytically ! ! A31 A(15,11,21) 115.8567 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 98.6197 calculate D2E/DX2 analytically ! ! A33 A(1,12,16) 99.8257 calculate D2E/DX2 analytically ! ! A34 A(1,12,18) 95.6036 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 118.6517 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 119.8766 calculate D2E/DX2 analytically ! ! A37 A(16,12,18) 115.7277 calculate D2E/DX2 analytically ! ! A38 A(10,13,12) 118.1998 calculate D2E/DX2 analytically ! ! A39 A(10,13,17) 120.0735 calculate D2E/DX2 analytically ! ! A40 A(12,13,17) 120.2074 calculate D2E/DX2 analytically ! ! A41 A(12,18,19) 108.1678 calculate D2E/DX2 analytically ! ! A42 A(12,18,20) 110.0927 calculate D2E/DX2 analytically ! ! A43 A(12,18,21) 112.5883 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.4962 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 109.2523 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 110.9551 calculate D2E/DX2 analytically ! ! A47 A(4,20,18) 100.9065 calculate D2E/DX2 analytically ! ! A48 A(11,21,18) 112.5986 calculate D2E/DX2 analytically ! ! A49 A(11,21,22) 108.2381 calculate D2E/DX2 analytically ! ! A50 A(11,21,23) 110.0775 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 109.2184 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 110.9961 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.4186 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 101.4435 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 144.9407 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.4224 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -111.5064 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 1.1231 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -144.24 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,11) 104.676 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,5) -103.7341 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) 110.9027 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,11) -0.1812 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,7) -9.4272 calculate D2E/DX2 analytically ! ! D11 D(4,1,3,7) 138.2672 calculate D2E/DX2 analytically ! ! D12 D(12,1,3,7) -123.4476 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,20) -76.8662 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,20) 141.6173 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,20) 35.9133 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,13) -56.8485 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,16) -178.0758 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 64.5587 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,13) 57.9411 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,16) -63.2862 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,18) 179.3483 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,13) 175.06 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,16) 53.8327 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,18) -63.5328 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,23) 75.2869 calculate D2E/DX2 analytically ! ! D26 D(6,2,5,23) -141.5416 calculate D2E/DX2 analytically ! ! D27 D(11,2,5,23) -36.0272 calculate D2E/DX2 analytically ! ! D28 D(1,2,6,7) 10.0871 calculate D2E/DX2 analytically ! ! D29 D(5,2,6,7) -139.1152 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,7) 123.2136 calculate D2E/DX2 analytically ! ! D31 D(1,2,11,10) 57.0744 calculate D2E/DX2 analytically ! ! D32 D(1,2,11,15) 178.3104 calculate D2E/DX2 analytically ! ! D33 D(1,2,11,21) -64.3074 calculate D2E/DX2 analytically ! ! D34 D(5,2,11,10) -174.7616 calculate D2E/DX2 analytically ! ! D35 D(5,2,11,15) -53.5256 calculate D2E/DX2 analytically ! ! D36 D(5,2,11,21) 63.8566 calculate D2E/DX2 analytically ! ! D37 D(6,2,11,10) -57.6052 calculate D2E/DX2 analytically ! ! D38 D(6,2,11,15) 63.6308 calculate D2E/DX2 analytically ! ! D39 D(6,2,11,21) -178.987 calculate D2E/DX2 analytically ! ! D40 D(1,3,7,6) 15.6047 calculate D2E/DX2 analytically ! ! D41 D(1,3,7,8) 134.4804 calculate D2E/DX2 analytically ! ! D42 D(1,3,7,9) -103.9028 calculate D2E/DX2 analytically ! ! D43 D(1,4,20,18) -16.9912 calculate D2E/DX2 analytically ! ! D44 D(2,5,23,21) 17.4992 calculate D2E/DX2 analytically ! ! D45 D(2,6,7,3) -15.8542 calculate D2E/DX2 analytically ! ! D46 D(2,6,7,8) -134.7754 calculate D2E/DX2 analytically ! ! D47 D(2,6,7,9) 103.7039 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,2) -65.2853 calculate D2E/DX2 analytically ! ! D49 D(13,10,11,15) -171.5034 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,21) 34.9417 calculate D2E/DX2 analytically ! ! D51 D(14,10,11,2) 101.0547 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,15) -5.1634 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,21) -158.7183 calculate D2E/DX2 analytically ! ! D54 D(11,10,13,12) 0.3412 calculate D2E/DX2 analytically ! ! D55 D(11,10,13,17) 166.3158 calculate D2E/DX2 analytically ! ! D56 D(14,10,13,12) -166.0129 calculate D2E/DX2 analytically ! ! D57 D(14,10,13,17) -0.0383 calculate D2E/DX2 analytically ! ! D58 D(2,11,21,18) 69.0675 calculate D2E/DX2 analytically ! ! D59 D(2,11,21,22) -170.098 calculate D2E/DX2 analytically ! ! D60 D(2,11,21,23) -55.359 calculate D2E/DX2 analytically ! ! D61 D(10,11,21,18) -32.8264 calculate D2E/DX2 analytically ! ! D62 D(10,11,21,22) 88.0081 calculate D2E/DX2 analytically ! ! D63 D(10,11,21,23) -157.2529 calculate D2E/DX2 analytically ! ! D64 D(15,11,21,18) 172.8758 calculate D2E/DX2 analytically ! ! D65 D(15,11,21,22) -66.2897 calculate D2E/DX2 analytically ! ! D66 D(15,11,21,23) 48.4493 calculate D2E/DX2 analytically ! ! D67 D(1,12,13,10) 65.7529 calculate D2E/DX2 analytically ! ! D68 D(1,12,13,17) -100.2023 calculate D2E/DX2 analytically ! ! D69 D(16,12,13,10) 171.984 calculate D2E/DX2 analytically ! ! D70 D(16,12,13,17) 6.0288 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,10) -35.8415 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,17) 158.2033 calculate D2E/DX2 analytically ! ! D73 D(1,12,18,19) 170.1102 calculate D2E/DX2 analytically ! ! D74 D(1,12,18,20) 55.3098 calculate D2E/DX2 analytically ! ! D75 D(1,12,18,21) -69.0671 calculate D2E/DX2 analytically ! ! D76 D(13,12,18,19) -86.5903 calculate D2E/DX2 analytically ! ! D77 D(13,12,18,20) 158.6094 calculate D2E/DX2 analytically ! ! D78 D(13,12,18,21) 34.2325 calculate D2E/DX2 analytically ! ! D79 D(16,12,18,19) 66.3642 calculate D2E/DX2 analytically ! ! D80 D(16,12,18,20) -48.4362 calculate D2E/DX2 analytically ! ! D81 D(16,12,18,21) -172.8131 calculate D2E/DX2 analytically ! ! D82 D(12,18,20,4) -35.1411 calculate D2E/DX2 analytically ! ! D83 D(19,18,20,4) -151.6253 calculate D2E/DX2 analytically ! ! D84 D(21,18,20,4) 90.1728 calculate D2E/DX2 analytically ! ! D85 D(12,18,21,11) -0.7815 calculate D2E/DX2 analytically ! ! D86 D(12,18,21,22) -121.053 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,23) 123.1381 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,11) 119.4179 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) -0.8535 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) -116.6625 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,11) -124.6823 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 115.0463 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) -0.7627 calculate D2E/DX2 analytically ! ! D94 D(11,21,23,5) 35.7962 calculate D2E/DX2 analytically ! ! D95 D(18,21,23,5) -89.5495 calculate D2E/DX2 analytically ! ! D96 D(22,21,23,5) 152.313 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 -0.739942 0.702294 -0.867782 2 6 0 -0.743447 -0.693781 -0.883800 3 8 0 -1.802250 1.140361 -0.078476 4 1 0 -0.474476 1.340556 -1.702036 5 1 0 -0.466702 -1.321863 -1.721327 6 8 0 -1.799057 -1.148150 -0.099256 7 6 0 -2.587391 -0.007123 0.208054 8 1 0 -2.847100 -0.017777 1.270653 9 1 0 -3.500500 -0.003499 -0.412789 10 6 0 0.825828 -0.712089 1.466295 11 6 0 1.104516 -1.363494 0.268241 12 6 0 1.067089 1.358636 0.279694 13 6 0 0.809824 0.689957 1.474788 14 1 0 0.412997 -1.266155 2.305701 15 1 0 0.982162 -2.444310 0.218120 16 1 0 0.927433 2.438091 0.244800 17 1 0 0.384211 1.224758 2.320086 18 6 0 2.077594 0.793654 -0.699574 19 1 0 3.072780 1.161905 -0.415470 20 1 0 1.892759 1.193899 -1.705427 21 6 0 2.091000 -0.763763 -0.713572 22 1 0 3.096894 -1.119161 -0.450768 23 1 0 1.899561 -1.149874 -1.723742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396171 0.000000 3 O 1.394061 2.265764 0.000000 4 H 1.083434 2.209159 2.106896 0.000000 5 H 2.213687 1.082833 3.247337 2.662500 0.000000 6 O 2.266385 1.391500 2.288608 3.243004 2.106291 7 C 2.252502 2.250283 1.419600 3.151046 3.154104 8 H 3.087316 3.086099 2.062315 4.038724 4.039663 9 H 2.885454 2.880917 2.074665 3.553233 3.557286 10 C 3.146431 2.825934 3.567167 3.992801 3.493335 11 C 2.993335 2.278307 3.852115 3.699607 2.535516 12 C 2.238939 2.973916 2.899834 2.510777 3.679901 13 C 2.808836 3.144888 3.072202 3.487824 3.986488 14 H 3.908331 3.440624 4.047584 4.862562 4.122369 15 H 3.747792 2.693753 4.548713 4.487093 2.668436 16 H 2.651598 3.724809 3.039701 2.638201 4.466153 17 H 3.420408 3.900934 3.246665 4.114392 4.852046 18 C 2.824031 3.194476 3.944510 2.795906 3.463067 19 H 3.866869 4.269250 4.886711 3.777591 4.516890 20 H 2.806143 3.344845 4.037688 2.371776 3.449111 21 C 3.191761 2.840416 4.380232 3.462208 2.805153 22 H 4.267659 3.888018 5.407925 4.513376 3.788750 23 H 3.336191 2.810519 4.653545 3.440751 2.372506 6 7 8 9 10 6 O 0.000000 7 C 1.420511 0.000000 8 H 2.062229 1.093928 0.000000 9 H 2.074473 1.104186 1.805855 0.000000 10 C 3.087251 3.705430 3.743093 4.769714 0.000000 11 C 2.934649 3.933642 4.293140 4.849697 1.391880 12 C 3.826535 3.902006 4.265840 4.816411 2.398777 13 C 3.558442 3.692100 3.730369 4.756335 1.402163 14 H 3.269698 3.871384 3.641154 4.929498 1.087208 15 H 3.084791 4.322232 4.653938 5.142943 2.140787 16 H 4.518102 4.281870 4.618524 5.099056 3.380238 17 H 4.031199 3.848198 3.617537 4.905935 2.162258 18 C 4.377146 4.819452 5.365895 5.642059 2.919789 19 H 5.401031 5.813170 6.267347 6.675791 3.478748 20 H 4.657734 5.017530 5.726384 5.673792 3.851098 21 C 3.956979 4.827964 5.373870 5.650960 2.520942 22 H 4.908639 5.829389 6.285491 6.691170 2.999763 23 H 4.039645 5.017016 5.725280 5.673926 3.394244 11 12 13 14 15 11 C 0.000000 12 C 2.722411 0.000000 13 C 2.399846 1.393401 0.000000 14 H 2.153814 3.379655 2.162004 0.000000 15 H 1.088874 3.804392 3.381205 2.463735 0.000000 16 H 3.805779 1.089011 2.140718 4.270058 4.882781 17 H 3.380526 2.155793 1.087054 2.491121 4.270582 18 C 2.556723 1.516341 2.519096 4.005668 3.539286 19 H 3.274013 2.131843 2.986098 4.513833 4.216267 20 H 3.325199 2.156287 3.397127 4.932617 4.214948 21 C 1.515515 2.557254 2.922949 3.490573 2.218515 22 H 2.132192 3.285295 3.494476 3.850069 2.583703 23 H 2.155395 3.316533 3.847480 4.296487 2.507591 16 17 18 19 20 16 H 0.000000 17 H 2.464565 0.000000 18 C 2.217856 3.488803 0.000000 19 H 2.582077 3.836094 1.098508 0.000000 20 H 2.506642 4.299003 1.098226 1.748560 0.000000 21 C 3.538959 4.008793 1.557538 2.181961 2.203524 22 H 4.224265 4.531030 2.181682 2.281467 2.893848 23 H 4.206386 4.928256 2.204068 2.903849 2.343854 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098260 1.747859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739942 -0.702294 -0.867782 2 6 0 0.743447 0.693781 -0.883800 3 8 0 1.802250 -1.140361 -0.078476 4 1 0 0.474476 -1.340556 -1.702036 5 1 0 0.466702 1.321863 -1.721327 6 8 0 1.799057 1.148150 -0.099256 7 6 0 2.587391 0.007123 0.208054 8 1 0 2.847100 0.017777 1.270653 9 1 0 3.500500 0.003499 -0.412789 10 6 0 -0.825828 0.712089 1.466295 11 6 0 -1.104516 1.363494 0.268241 12 6 0 -1.067089 -1.358636 0.279694 13 6 0 -0.809824 -0.689957 1.474788 14 1 0 -0.412997 1.266155 2.305701 15 1 0 -0.982162 2.444310 0.218120 16 1 0 -0.927433 -2.438091 0.244800 17 1 0 -0.384211 -1.224758 2.320086 18 6 0 -2.077594 -0.793654 -0.699574 19 1 0 -3.072780 -1.161905 -0.415470 20 1 0 -1.892759 -1.193899 -1.705427 21 6 0 -2.091000 0.763763 -0.713572 22 1 0 -3.096894 1.119161 -0.450768 23 1 0 -1.899561 1.149874 -1.723742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583995 1.0007506 0.9290999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.398287500244 -1.327143212016 -1.639870530457 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.398287500244 -1.327143212016 -1.639870530457 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.398287500244 -1.327143212016 -1.639870530457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.398287500244 -1.327143212016 -1.639870530457 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.404910951528 1.311056199050 -1.670140163653 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.404910951528 1.311056199050 -1.670140163653 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.404910951528 1.311056199050 -1.670140163653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.404910951528 1.311056199050 -1.670140163653 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 3.405758701196 -2.154969840338 -0.148298355413 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 3.405758701196 -2.154969840338 -0.148298355413 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 3.405758701196 -2.154969840338 -0.148298355413 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 3.405758701196 -2.154969840338 -0.148298355413 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.896629480396 -2.533283600424 -3.216382115721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.896629480396 -2.533283600424 -3.216382115721 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.881938675421 2.497959160351 -3.252836822551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.881938675421 2.497959160351 -3.252836822551 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.399724742032 2.169689201670 -0.187566864455 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.399724742032 2.169689201670 -0.187566864455 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.399724742032 2.169689201670 -0.187566864455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.399724742032 2.169689201670 -0.187566864455 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.889460134995 0.013460683358 0.393164873442 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.889460134995 0.013460683358 0.393164873442 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.889460134995 0.013460683358 0.393164873442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.889460134995 0.013460683358 0.393164873442 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.380239018945 0.033593832798 2.401185972521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.380239018945 0.033593832798 2.401185972521 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.614986074569 0.006612341237 -0.780058368077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.614986074569 0.006612341237 -0.780058368077 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.560589026165 1.345653261464 2.770895772611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.560589026165 1.345653261464 2.770895772611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.560589026165 1.345653261464 2.770895772611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.560589026165 1.345653261464 2.770895772611 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.087233040796 2.576630305308 0.506901820202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.087233040796 2.576630305308 0.506901820202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.087233040796 2.576630305308 0.506901820202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.087233040796 2.576630305308 0.506901820202 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.016506185144 -2.567449891763 0.528544853602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.016506185144 -2.567449891763 0.528544853602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.016506185144 -2.567449891763 0.528544853602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.016506185144 -2.567449891763 0.528544853602 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.530345810157 -1.303829703799 2.786945216657 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.530345810157 -1.303829703799 2.786945216657 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.530345810157 -1.303829703799 2.786945216657 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.530345810157 -1.303829703799 2.786945216657 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.780451512403 2.392686272484 4.357143226912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.780451512403 2.392686272484 4.357143226912 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.856017519581 4.619076548751 0.412186856696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.856017519581 4.619076548751 0.412186856696 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.752594562320 -4.607324210655 0.462604749921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.752594562320 -4.607324210655 0.462604749921 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.726053786693 -2.314457117560 4.384326937333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.726053786693 -2.314457117560 4.384326937333 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.926083906762 -1.499788669846 -1.322003477096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.926083906762 -1.499788669846 -1.322003477096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.926083906762 -1.499788669846 -1.322003477096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.926083906762 -1.499788669846 -1.322003477096 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.806712887806 -2.195682235674 -0.785124723839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.806712887806 -2.195682235674 -0.785124723839 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.576796365863 -2.256142100764 -3.222790177038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.576796365863 -2.256142100764 -3.222790177038 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.951417618597 1.443302934482 -1.348455863504 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.951417618597 1.443302934482 -1.348455863504 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.951417618597 1.443302934482 -1.348455863504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.951417618597 1.443302934482 -1.348455863504 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.852281807190 2.114907794692 -0.851828276878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.852281807190 2.114907794692 -0.851828276878 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.589650348178 2.172946986698 -3.257400511162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.589650348178 2.172946986698 -3.257400511162 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4736909970 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491075297 A.U. after 15 cycles NFock= 15 Conv=0.57D-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= 1.47D-01 2.10D-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= 3.67D-02 5.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-06 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-09 5.36D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 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 -- -19.16864 -19.16759 -10.28600 -10.23958 -10.23902 Alpha occ. eigenvalues -- -10.18700 -10.18665 -10.18539 -10.18518 -10.16964 Alpha occ. eigenvalues -- -10.16892 -1.10184 -1.00665 -0.83099 -0.76085 Alpha occ. eigenvalues -- -0.73617 -0.72908 -0.64086 -0.60796 -0.60537 Alpha occ. eigenvalues -- -0.58612 -0.52756 -0.50013 -0.49453 -0.47163 Alpha occ. eigenvalues -- -0.45345 -0.45122 -0.44040 -0.40726 -0.39601 Alpha occ. eigenvalues -- -0.38937 -0.37980 -0.36254 -0.35055 -0.34450 Alpha occ. eigenvalues -- -0.32951 -0.32160 -0.31714 -0.27370 -0.19840 Alpha occ. eigenvalues -- -0.19110 Alpha virt. eigenvalues -- -0.00235 0.01231 0.08162 0.10962 0.11250 Alpha virt. eigenvalues -- 0.12034 0.12967 0.13579 0.14663 0.15489 Alpha virt. eigenvalues -- 0.16967 0.17164 0.17566 0.17853 0.19768 Alpha virt. eigenvalues -- 0.20286 0.21161 0.24066 0.24380 0.24799 Alpha virt. eigenvalues -- 0.30773 0.31105 0.32640 0.36976 0.43327 Alpha virt. eigenvalues -- 0.47370 0.47536 0.48675 0.50557 0.53109 Alpha virt. eigenvalues -- 0.53257 0.54579 0.56852 0.57625 0.58156 Alpha virt. eigenvalues -- 0.58292 0.60486 0.62220 0.64656 0.65063 Alpha virt. eigenvalues -- 0.67945 0.69556 0.72692 0.73758 0.74806 Alpha virt. eigenvalues -- 0.76577 0.80347 0.81277 0.82549 0.83828 Alpha virt. eigenvalues -- 0.84651 0.84798 0.85871 0.86541 0.88239 Alpha virt. eigenvalues -- 0.88659 0.88949 0.89466 0.90233 0.91958 Alpha virt. eigenvalues -- 0.94968 0.96302 0.97080 0.98724 1.01771 Alpha virt. eigenvalues -- 1.04715 1.07649 1.12010 1.12627 1.14551 Alpha virt. eigenvalues -- 1.14827 1.19728 1.20898 1.25151 1.27716 Alpha virt. eigenvalues -- 1.32176 1.32339 1.40535 1.42662 1.44884 Alpha virt. eigenvalues -- 1.46761 1.48321 1.53433 1.56347 1.58485 Alpha virt. eigenvalues -- 1.63240 1.64858 1.68952 1.72881 1.74952 Alpha virt. eigenvalues -- 1.76282 1.79162 1.85739 1.86722 1.88676 Alpha virt. eigenvalues -- 1.90523 1.94360 1.96145 1.96330 1.98889 Alpha virt. eigenvalues -- 2.01665 2.01880 2.02969 2.04964 2.07387 Alpha virt. eigenvalues -- 2.11305 2.11676 2.18488 2.18527 2.23464 Alpha virt. eigenvalues -- 2.26455 2.27787 2.28478 2.31195 2.31609 Alpha virt. eigenvalues -- 2.37031 2.40825 2.44076 2.45926 2.46435 Alpha virt. eigenvalues -- 2.48393 2.51791 2.55165 2.58752 2.62399 Alpha virt. eigenvalues -- 2.64554 2.67348 2.68729 2.70149 2.74897 Alpha virt. eigenvalues -- 2.77507 2.79603 2.87345 2.89524 2.93814 Alpha virt. eigenvalues -- 3.12064 3.13117 4.01578 4.11952 4.12815 Alpha virt. eigenvalues -- 4.22687 4.28764 4.36158 4.38330 4.45123 Alpha virt. eigenvalues -- 4.51329 4.61032 4.87614 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16864 -19.16759 -10.28600 -10.23958 -10.23902 1 1 C 1S -0.00001 0.00001 -0.00012 0.75931 -0.64007 2 2S 0.00006 0.00029 -0.00038 0.03751 -0.03252 3 2PX -0.00005 0.00026 0.00006 0.00046 -0.00030 4 2PY -0.00002 -0.00015 -0.00013 -0.00024 -0.00010 5 2PZ -0.00003 0.00022 0.00003 0.00055 -0.00054 6 3S 0.00024 -0.00211 0.00104 -0.00916 0.01838 7 3PX 0.00049 -0.00104 0.00083 0.00005 -0.00006 8 3PY 0.00001 0.00065 0.00049 0.00015 0.00444 9 3PZ 0.00041 -0.00093 0.00070 -0.00084 0.00232 10 4XX -0.00002 0.00010 0.00012 -0.00684 0.00551 11 4YY -0.00011 0.00009 -0.00003 -0.00689 0.00529 12 4ZZ -0.00005 0.00005 -0.00006 -0.00679 0.00547 13 4XY -0.00002 -0.00007 0.00005 -0.00010 -0.00004 14 4XZ -0.00001 0.00007 0.00017 0.00021 -0.00018 15 4YZ -0.00003 -0.00007 -0.00001 0.00008 0.00000 16 2 C 1S 0.00001 -0.00001 -0.00012 0.63971 0.75960 17 2S 0.00029 0.00006 -0.00037 0.03141 0.03838 18 2PX 0.00026 -0.00005 0.00006 0.00041 0.00037 19 2PY 0.00015 0.00002 0.00013 0.00027 -0.00004 20 2PZ 0.00022 -0.00003 0.00002 0.00045 0.00063 21 3S -0.00211 0.00024 0.00101 -0.00560 -0.01943 22 3PX -0.00105 0.00048 0.00084 0.00005 0.00006 23 3PY -0.00067 -0.00002 -0.00049 -0.00096 0.00435 24 3PZ -0.00094 0.00041 0.00070 -0.00031 -0.00249 25 4XX 0.00010 -0.00003 0.00012 -0.00581 -0.00660 26 4YY 0.00010 -0.00011 -0.00003 -0.00592 -0.00640 27 4ZZ 0.00004 -0.00005 -0.00006 -0.00578 -0.00656 28 4XY 0.00007 0.00002 -0.00004 0.00011 -0.00002 29 4XZ 0.00007 -0.00001 0.00017 0.00018 0.00022 30 4YZ 0.00007 0.00003 0.00001 -0.00007 -0.00001 31 3 O 1S -0.00216 0.99270 -0.00006 -0.00004 0.00013 32 2S 0.00002 0.02575 0.00005 0.00007 0.00033 33 2PX 0.00001 -0.00014 -0.00010 0.00011 -0.00006 34 2PY -0.00003 0.00087 0.00000 0.00004 0.00004 35 2PZ 0.00000 -0.00030 -0.00005 0.00003 -0.00003 36 3S -0.00027 0.01318 0.00091 0.00030 -0.00332 37 3PX 0.00006 -0.00031 0.00059 -0.00050 0.00050 38 3PY 0.00010 0.00039 -0.00045 -0.00069 -0.00030 39 3PZ 0.00008 -0.00020 0.00038 0.00012 0.00003 40 4XX 0.00002 -0.00822 -0.00014 -0.00020 0.00035 41 4YY -0.00002 -0.00829 -0.00049 -0.00005 0.00037 42 4ZZ 0.00006 -0.00820 0.00006 -0.00008 0.00033 43 4XY 0.00000 -0.00003 -0.00025 0.00005 -0.00016 44 4XZ -0.00001 -0.00003 -0.00017 -0.00033 0.00035 45 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00012 46 4 H 1S 0.00006 0.00009 0.00006 -0.00026 0.00003 47 2S 0.00009 0.00000 0.00028 0.00173 -0.00084 48 5 H 1S 0.00009 0.00006 0.00006 -0.00026 -0.00009 49 2S 0.00000 0.00009 0.00029 0.00157 0.00108 50 6 O 1S 0.99270 0.00218 -0.00006 -0.00002 -0.00013 51 2S 0.02575 0.00013 0.00005 0.00013 -0.00030 52 2PX -0.00014 0.00001 -0.00010 0.00010 0.00008 53 2PY -0.00088 0.00002 0.00000 -0.00004 0.00003 54 2PZ -0.00029 0.00000 -0.00005 0.00003 0.00003 55 3S 0.01319 -0.00021 0.00092 -0.00038 0.00321 56 3PX -0.00031 0.00006 0.00059 -0.00037 -0.00055 57 3PY -0.00039 -0.00010 0.00045 0.00075 -0.00016 58 3PZ -0.00020 0.00008 0.00038 0.00013 0.00003 59 4XX -0.00822 -0.00002 -0.00014 -0.00013 -0.00037 60 4YY -0.00829 -0.00006 -0.00048 0.00002 -0.00037 61 4ZZ -0.00820 0.00003 0.00005 -0.00002 -0.00032 62 4XY 0.00003 0.00000 0.00025 -0.00003 -0.00017 63 4XZ -0.00003 -0.00001 -0.00018 -0.00027 -0.00040 64 4YZ -0.00001 0.00000 0.00005 -0.00012 -0.00015 65 7 C 1S 0.00001 0.00001 0.99303 0.00002 0.00000 66 2S 0.00025 0.00026 0.04864 -0.00054 -0.00005 67 2PX -0.00019 -0.00019 -0.00092 -0.00013 -0.00002 68 2PY 0.00031 -0.00031 0.00000 0.00001 -0.00006 69 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 70 3S -0.00195 -0.00197 -0.01342 0.00271 0.00024 71 3PX 0.00058 0.00058 0.00019 -0.00126 -0.00011 72 3PY -0.00084 0.00084 0.00000 -0.00001 -0.00005 73 3PZ 0.00009 0.00008 0.00035 -0.00111 -0.00013 74 4XX 0.00010 0.00010 -0.00874 0.00017 0.00002 75 4YY 0.00027 0.00027 -0.00875 0.00004 0.00000 76 4ZZ 0.00002 0.00002 -0.00881 -0.00009 -0.00001 77 4XY -0.00013 0.00013 0.00000 0.00000 -0.00004 78 4XZ 0.00004 0.00004 0.00006 0.00017 0.00002 79 4YZ -0.00005 0.00004 0.00000 0.00000 -0.00006 80 8 H 1S 0.00012 0.00012 -0.00016 -0.00002 0.00000 81 2S 0.00009 0.00009 0.00251 0.00020 0.00003 82 9 H 1S 0.00009 0.00009 -0.00010 -0.00019 -0.00002 83 2S -0.00001 -0.00001 0.00274 -0.00013 -0.00002 84 10 C 1S 0.00002 -0.00001 -0.00001 -0.00014 -0.00015 85 2S 0.00006 -0.00004 -0.00002 -0.00018 -0.00034 86 2PX 0.00007 -0.00001 -0.00004 -0.00009 -0.00005 87 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 88 2PZ -0.00002 0.00000 -0.00004 0.00012 0.00016 89 3S -0.00068 0.00058 0.00051 0.00014 0.00053 90 3PX -0.00009 0.00005 0.00003 0.00011 0.00039 91 3PY 0.00021 -0.00017 0.00013 -0.00007 -0.00113 92 3PZ 0.00026 -0.00015 -0.00011 -0.00015 0.00049 93 4XX 0.00008 -0.00002 -0.00003 -0.00013 -0.00016 94 4YY 0.00005 -0.00001 -0.00001 -0.00012 -0.00014 95 4ZZ 0.00003 -0.00001 0.00001 -0.00013 -0.00014 96 4XY 0.00001 -0.00001 0.00001 -0.00003 -0.00008 97 4XZ -0.00002 0.00000 0.00001 -0.00003 -0.00002 98 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 99 11 C 1S -0.00002 0.00000 0.00003 -0.00005 -0.00023 100 2S -0.00013 0.00001 0.00007 -0.00031 -0.00096 101 2PX 0.00005 0.00001 0.00004 -0.00006 -0.00004 102 2PY 0.00001 0.00001 -0.00003 0.00005 0.00013 103 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00006 104 3S 0.00097 -0.00021 -0.00051 0.00103 0.00422 105 3PX -0.00012 -0.00007 -0.00018 0.00069 0.00128 106 3PY -0.00038 0.00011 0.00035 -0.00013 -0.00132 107 3PZ -0.00030 -0.00010 -0.00030 -0.00008 0.00027 108 4XX 0.00003 -0.00001 0.00003 -0.00001 -0.00011 109 4YY -0.00001 -0.00001 0.00003 -0.00015 -0.00030 110 4ZZ 0.00000 0.00000 0.00002 -0.00008 -0.00022 111 4XY 0.00001 0.00000 0.00002 -0.00007 -0.00015 112 4XZ 0.00001 -0.00001 -0.00002 -0.00008 -0.00011 113 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 114 12 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00021 115 2S 0.00001 -0.00013 0.00009 -0.00048 0.00090 116 2PX 0.00001 0.00005 0.00004 -0.00005 0.00001 117 2PY -0.00001 0.00000 0.00004 -0.00008 0.00012 118 2PZ 0.00001 0.00003 0.00002 -0.00004 0.00007 119 3S -0.00022 0.00096 -0.00060 0.00181 -0.00403 120 3PX -0.00008 -0.00015 -0.00019 0.00095 -0.00117 121 3PY -0.00011 0.00037 -0.00041 0.00039 -0.00129 122 3PZ -0.00011 -0.00033 -0.00033 -0.00005 -0.00026 123 4XX -0.00001 0.00004 0.00004 -0.00002 0.00010 124 4YY -0.00001 -0.00001 0.00003 -0.00020 0.00026 125 4ZZ 0.00000 0.00000 0.00003 -0.00012 0.00020 126 4XY 0.00000 -0.00001 -0.00002 0.00010 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0.00000 0.00000 -0.00006 -0.00010 147 2S 0.00006 -0.00002 -0.00012 -0.00010 -0.00007 148 16 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00009 149 2S -0.00001 0.00006 -0.00013 -0.00009 0.00006 150 17 H 1S -0.00002 0.00003 -0.00003 0.00005 0.00002 151 2S 0.00002 -0.00004 -0.00005 -0.00013 0.00010 152 18 C 1S 0.00000 0.00003 -0.00002 -0.00007 0.00005 153 2S -0.00003 0.00013 -0.00005 -0.00010 0.00008 154 2PX -0.00001 0.00001 -0.00004 -0.00014 0.00013 155 2PY 0.00002 0.00001 -0.00004 -0.00003 -0.00001 156 2PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 157 3S 0.00022 -0.00095 0.00003 0.00020 0.00040 158 3PX 0.00016 -0.00046 0.00022 0.00035 -0.00033 159 3PY 0.00016 -0.00006 0.00019 -0.00007 0.00019 160 3PZ 0.00000 -0.00015 0.00006 -0.00032 0.00046 161 4XX -0.00001 0.00001 -0.00002 -0.00006 0.00005 162 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 163 4ZZ 0.00000 0.00002 -0.00002 -0.00003 0.00003 164 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 165 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 166 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4XY 0.00718 165 4XZ 0.00554 166 4YZ 0.00751 167 19 H 1S 0.52945 168 2S 0.32234 169 20 H 1S 0.53329 170 2S 0.33931 171 21 C 1S 1.99218 172 2S 0.68152 173 2PX 0.70842 174 2PY 0.68415 175 2PZ 0.71031 176 3S 0.58545 177 3PX 0.31013 178 3PY 0.27221 179 3PZ 0.30514 180 4XX 0.00452 181 4YY -0.00235 182 4ZZ 0.00476 183 4XY 0.00709 184 4XZ 0.00529 185 4YZ 0.00744 186 22 H 1S 0.52934 187 2S 0.32263 188 23 H 1S 0.53333 189 2S 0.33898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933524 0.489331 0.234913 0.360603 -0.045530 -0.040567 2 C 0.489331 4.929523 -0.040563 -0.045278 0.360989 0.236424 3 O 0.234913 -0.040563 8.198912 -0.035337 0.002004 -0.045765 4 H 0.360603 -0.045278 -0.035337 0.575474 -0.000564 0.002006 5 H -0.045530 0.360989 0.002004 -0.000564 0.573309 -0.035389 6 O -0.040567 0.236424 -0.045765 0.002006 -0.035389 8.194521 7 C -0.063025 -0.062824 0.265871 0.005353 0.005412 0.264939 8 H 0.004973 0.005033 -0.034729 -0.000340 -0.000331 -0.034508 9 H 0.004542 0.004538 -0.049466 0.000814 0.000776 -0.049308 10 C -0.027814 -0.013749 0.002312 0.001165 -0.000042 0.001757 11 C -0.005788 0.129131 -0.000016 0.001707 -0.026940 -0.021355 12 C 0.133412 -0.006636 -0.023047 -0.028790 0.001731 -0.000109 13 C -0.016663 -0.029185 0.001912 0.000158 0.001216 0.002680 14 H 0.000257 0.000325 -0.000015 0.000012 -0.000107 0.000261 15 H 0.000966 -0.009964 -0.000015 -0.000049 0.000147 0.000715 16 H -0.010913 0.001108 0.000789 0.000015 -0.000054 -0.000016 17 H 0.000225 0.000229 0.000369 -0.000107 0.000012 -0.000011 18 C -0.019435 -0.009710 0.000489 -0.001802 0.000329 0.000185 19 H 0.002353 0.000372 -0.000026 -0.000292 0.000014 -0.000001 20 H -0.005435 0.000668 0.000136 0.007856 -0.000517 -0.000004 21 C -0.009283 -0.016805 0.000167 0.000230 -0.001867 0.000382 22 H 0.000385 0.002228 -0.000001 0.000016 -0.000286 -0.000024 23 H 0.000658 -0.005641 -0.000004 -0.000536 0.007746 0.000135 7 8 9 10 11 12 1 C -0.063025 0.004973 0.004542 -0.027814 -0.005788 0.133412 2 C -0.062824 0.005033 0.004538 -0.013749 0.129131 -0.006636 3 O 0.265871 -0.034729 -0.049466 0.002312 -0.000016 -0.023047 4 H 0.005353 -0.000340 0.000814 0.001165 0.001707 -0.028790 5 H 0.005412 -0.000331 0.000776 -0.000042 -0.026940 0.001731 6 O 0.264939 -0.034508 -0.049308 0.001757 -0.021355 -0.000109 7 C 4.654018 0.369572 0.345744 0.001904 0.001135 0.001226 8 H 0.369572 0.605995 -0.068376 -0.000022 0.000239 0.000269 9 H 0.345744 -0.068376 0.683770 0.000168 -0.000116 -0.000125 10 C 0.001904 -0.000022 0.000168 4.864179 0.548361 -0.041188 11 C 0.001135 0.000239 -0.000116 0.548361 5.002334 -0.022287 12 C 0.001226 0.000269 -0.000125 -0.041188 -0.022287 5.008789 13 C 0.002044 -0.000047 0.000185 0.532246 -0.041648 0.544182 14 H 0.000100 0.000088 0.000000 0.367199 -0.049174 0.005844 15 H -0.000077 0.000004 0.000000 -0.038517 0.361837 0.000210 16 H -0.000091 0.000004 0.000000 0.007136 0.000235 0.361661 17 H 0.000113 0.000088 0.000001 -0.049895 0.005829 -0.049037 18 C -0.000002 -0.000005 0.000005 -0.029422 -0.036462 0.368644 19 H 0.000001 0.000000 0.000000 0.001963 0.002109 -0.033849 20 H -0.000010 -0.000001 0.000000 0.000843 0.001716 -0.037999 21 C 0.000000 -0.000003 0.000004 -0.025370 0.371058 -0.036015 22 H 0.000001 0.000000 0.000000 -0.005658 -0.034449 0.002319 23 H -0.000010 -0.000001 0.000001 0.003658 -0.037792 0.001569 13 14 15 16 17 18 1 C -0.016663 0.000257 0.000966 -0.010913 0.000225 -0.019435 2 C -0.029185 0.000325 -0.009964 0.001108 0.000229 -0.009710 3 O 0.001912 -0.000015 -0.000015 0.000789 0.000369 0.000489 4 H 0.000158 0.000012 -0.000049 0.000015 -0.000107 -0.001802 5 H 0.001216 -0.000107 0.000147 -0.000054 0.000012 0.000329 6 O 0.002680 0.000261 0.000715 -0.000016 -0.000011 0.000185 7 C 0.002044 0.000100 -0.000077 -0.000091 0.000113 -0.000002 8 H -0.000047 0.000088 0.000004 0.000004 0.000088 -0.000005 9 H 0.000185 0.000000 0.000000 0.000000 0.000001 0.000005 10 C 0.532246 0.367199 -0.038517 0.007136 -0.049895 -0.029422 11 C -0.041648 -0.049174 0.361837 0.000235 0.005829 -0.036462 12 C 0.544182 0.005844 0.000210 0.361661 -0.049037 0.368644 13 C 4.872925 -0.050243 0.007097 -0.038526 0.367350 -0.025040 14 H -0.050243 0.611885 -0.007700 -0.000143 -0.007226 -0.000127 15 H 0.007097 -0.007700 0.609999 -0.000005 -0.000144 0.005265 16 H -0.038526 -0.000143 -0.000005 0.610024 -0.007662 -0.051848 17 H 0.367350 -0.007226 -0.000144 -0.007662 0.611166 0.005434 18 C -0.025040 -0.000127 0.005265 -0.051848 0.005434 5.075763 19 H -0.005846 -0.000002 -0.000111 -0.000771 -0.000045 0.368021 20 H 0.003781 0.000016 -0.000164 -0.001177 -0.000183 0.357461 21 C -0.029642 0.005459 -0.052102 0.005273 -0.000116 0.331271 22 H 0.001860 -0.000045 -0.000721 -0.000108 -0.000002 -0.035469 23 H 0.000861 -0.000183 -0.001169 -0.000167 0.000016 -0.028816 19 20 21 22 23 1 C 0.002353 -0.005435 -0.009283 0.000385 0.000658 2 C 0.000372 0.000668 -0.016805 0.002228 -0.005641 3 O -0.000026 0.000136 0.000167 -0.000001 -0.000004 4 H -0.000292 0.007856 0.000230 0.000016 -0.000536 5 H 0.000014 -0.000517 -0.001867 -0.000286 0.007746 6 O -0.000001 -0.000004 0.000382 -0.000024 0.000135 7 C 0.000001 -0.000010 0.000000 0.000001 -0.000010 8 H 0.000000 -0.000001 -0.000003 0.000000 -0.000001 9 H 0.000000 0.000000 0.000004 0.000000 0.000001 10 C 0.001963 0.000843 -0.025370 -0.005658 0.003658 11 C 0.002109 0.001716 0.371058 -0.034449 -0.037792 12 C -0.033849 -0.037999 -0.036015 0.002319 0.001569 13 C -0.005846 0.003781 -0.029642 0.001860 0.000861 14 H -0.000002 0.000016 0.005459 -0.000045 -0.000183 15 H -0.000111 -0.000164 -0.052102 -0.000721 -0.001169 16 H -0.000771 -0.001177 0.005273 -0.000108 -0.000167 17 H -0.000045 -0.000183 -0.000116 -0.000002 0.000016 18 C 0.368021 0.357461 0.331271 -0.035469 -0.028816 19 H 0.601813 -0.043006 -0.035075 -0.010571 0.004737 20 H -0.043006 0.624341 -0.029022 0.004693 -0.011398 21 C -0.035075 -0.029022 5.071821 0.368347 0.357544 22 H -0.010571 0.004693 0.368347 0.602862 -0.043413 23 H 0.004737 -0.011398 0.357544 -0.043413 0.624524 Mulliken charges: 1 1 C 0.078310 2 C 0.080457 3 O -0.478892 4 H 0.157686 5 H 0.157940 6 O -0.476948 7 C 0.208608 8 H 0.152099 9 H 0.126844 10 C -0.101215 11 C -0.149660 12 C -0.150775 13 C -0.101655 14 H 0.123520 15 H 0.124500 16 H 0.125238 17 H 0.123596 18 C -0.274730 19 H 0.148210 20 H 0.127403 21 C -0.276257 22 H 0.148036 23 H 0.127684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235997 2 C 0.238397 3 O -0.478892 6 O -0.476948 7 C 0.487551 10 C 0.022304 11 C -0.025159 12 C -0.025537 13 C 0.021941 18 C 0.000883 21 C -0.000537 APT charges: 1 1 C -0.370982 2 C -0.371430 3 O -0.294757 4 H 0.471807 5 H 0.472399 6 O -0.289484 7 C -0.633645 8 H 0.463005 9 H 0.557745 10 C -0.458145 11 C -0.549814 12 C -0.551198 13 C -0.458586 14 H 0.489626 15 H 0.478036 16 H 0.475593 17 H 0.488381 18 C -0.928575 19 H 0.577639 20 H 0.391958 21 C -0.929642 22 H 0.579935 23 H 0.390134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100825 2 C 0.100969 3 O -0.294757 6 O -0.289484 7 C 0.387105 10 C 0.031481 11 C -0.071778 12 C -0.075605 13 C 0.029795 18 C 0.041022 21 C 0.040427 Electronic spatial extent (au): = 1483.3596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1232 Y= -0.0016 Z= -1.0490 Tot= 1.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5750 YY= -66.4404 ZZ= -62.0756 XY= 0.0175 XZ= 2.6016 YZ= 0.0493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4553 YY= -2.4100 ZZ= 1.9547 XY= 0.0175 XZ= 2.6016 YZ= 0.0493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.0213 YYY= -0.0059 ZZZ= -1.0698 XYY= -4.2286 XXY= 0.1337 XXZ= 0.4476 XZZ= 11.0111 YZZ= 0.1418 YYZ= -2.3583 XYZ= 0.0968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.1717 YYYY= -453.0633 ZZZZ= -373.5738 XXXY= 0.5845 XXXZ= 17.7599 YYYX= -0.2783 YYYZ= 0.0634 ZZZX= 9.3284 ZZZY= -0.0517 XXYY= -280.7034 XXZZ= -254.6215 YYZZ= -134.2407 XXYZ= 0.0794 YYXZ= 0.7778 ZZXY= -0.0154 N-N= 6.494736909970D+02 E-N=-2.464005587147D+03 KE= 4.958209981929D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168643 29.026262 2 O -19.167590 29.026255 3 O -10.285999 15.888269 4 O -10.239585 15.881996 5 O -10.239023 15.892510 6 O -10.187001 15.887714 7 O -10.186653 15.887006 8 O -10.185388 15.883534 9 O -10.185178 15.889010 10 O -10.169641 15.877689 11 O -10.168924 15.884991 12 O -1.101835 2.291974 13 O -1.006649 2.783062 14 O -0.830994 1.390399 15 O -0.760851 1.725184 16 O -0.736166 1.474686 17 O -0.729078 1.504881 18 O -0.640863 1.862267 19 O -0.607962 1.786791 20 O -0.605374 1.418210 21 O -0.586122 1.409783 22 O -0.527561 1.342747 23 O -0.500132 1.233776 24 O -0.494531 0.998262 25 O -0.471628 1.375196 26 O -0.453447 1.146757 27 O -0.451221 1.551379 28 O -0.440402 1.430694 29 O -0.407264 1.371953 30 O -0.396009 1.222015 31 O -0.389370 1.312575 32 O -0.379795 1.718906 33 O -0.362543 1.508498 34 O -0.350546 2.125850 35 O -0.344505 1.395609 36 O -0.329506 2.046788 37 O -0.321602 1.469492 38 O -0.317143 1.381475 39 O -0.273699 1.515730 40 O -0.198397 1.404324 41 O -0.191097 1.685999 42 V -0.002351 1.522503 43 V 0.012314 1.605841 44 V 0.081615 0.916743 45 V 0.109623 1.721639 46 V 0.112496 1.186504 47 V 0.120337 0.937886 48 V 0.129670 1.021915 49 V 0.135795 1.132293 50 V 0.146625 1.803726 51 V 0.154885 1.438835 52 V 0.169668 1.318381 53 V 0.171643 1.156694 54 V 0.175662 1.405846 55 V 0.178527 1.741986 56 V 0.197685 1.273661 57 V 0.202859 1.216307 58 V 0.211613 2.287974 59 V 0.240658 1.372676 60 V 0.243804 1.425677 61 V 0.247990 1.291189 62 V 0.307733 1.655752 63 V 0.311045 1.474742 64 V 0.326404 1.731405 65 V 0.369765 2.458816 66 V 0.433274 1.962505 67 V 0.473699 1.847580 68 V 0.475358 1.880490 69 V 0.486746 1.744384 70 V 0.505567 1.901711 71 V 0.531092 2.244321 72 V 0.532566 1.971188 73 V 0.545787 2.682482 74 V 0.568519 2.060740 75 V 0.576247 2.108939 76 V 0.581562 2.067950 77 V 0.582916 2.149475 78 V 0.604856 2.023406 79 V 0.622201 1.933725 80 V 0.646560 2.554629 81 V 0.650627 2.602447 82 V 0.679445 2.398673 83 V 0.695555 2.217138 84 V 0.726915 2.419974 85 V 0.737584 2.490395 86 V 0.748061 2.121894 87 V 0.765774 2.602319 88 V 0.803473 2.661814 89 V 0.812769 2.478643 90 V 0.825489 2.627133 91 V 0.838277 2.576580 92 V 0.846514 2.623790 93 V 0.847977 2.609874 94 V 0.858708 2.482148 95 V 0.865409 2.770477 96 V 0.882392 2.469649 97 V 0.886589 2.758065 98 V 0.889490 2.702646 99 V 0.894662 2.407133 100 V 0.902330 2.632487 101 V 0.919576 2.663084 102 V 0.949677 2.583199 103 V 0.963024 2.731233 104 V 0.970800 2.550562 105 V 0.987239 2.717309 106 V 1.017714 2.542993 107 V 1.047155 2.448561 108 V 1.076488 2.865393 109 V 1.120096 2.645020 110 V 1.126266 2.439708 111 V 1.145510 2.474495 112 V 1.148274 2.947907 113 V 1.197281 2.722185 114 V 1.208978 2.457783 115 V 1.251513 2.437940 116 V 1.277159 2.544455 117 V 1.321764 2.899835 118 V 1.323390 2.739411 119 V 1.405353 2.557699 120 V 1.426616 2.622987 121 V 1.448836 2.623482 122 V 1.467605 2.604391 123 V 1.483211 2.660229 124 V 1.534325 2.760436 125 V 1.563470 2.815310 126 V 1.584854 2.790209 127 V 1.632401 2.807769 128 V 1.648582 2.843719 129 V 1.689520 2.880707 130 V 1.728814 2.876630 131 V 1.749516 2.873971 132 V 1.762822 3.115403 133 V 1.791623 3.010737 134 V 1.857387 3.081750 135 V 1.867223 3.173492 136 V 1.886760 3.353554 137 V 1.905227 3.262180 138 V 1.943601 3.282451 139 V 1.961451 3.434431 140 V 1.963304 3.419405 141 V 1.988886 3.811258 142 V 2.016650 3.671332 143 V 2.018799 3.648442 144 V 2.029690 3.522790 145 V 2.049636 3.549383 146 V 2.073873 3.487495 147 V 2.113049 3.490121 148 V 2.116757 3.499915 149 V 2.184878 3.636596 150 V 2.185270 3.688581 151 V 2.234639 3.545355 152 V 2.264553 3.627571 153 V 2.277867 3.575336 154 V 2.284782 3.562694 155 V 2.311946 3.596340 156 V 2.316094 3.723805 157 V 2.370313 3.733794 158 V 2.408248 3.825037 159 V 2.440762 3.809939 160 V 2.459262 3.784937 161 V 2.464350 3.870438 162 V 2.483935 3.847473 163 V 2.517914 4.062270 164 V 2.551653 3.958576 165 V 2.587516 4.381636 166 V 2.623991 4.374634 167 V 2.645543 4.259993 168 V 2.673480 4.221143 169 V 2.687287 4.381048 170 V 2.701491 4.329696 171 V 2.748972 4.274453 172 V 2.775074 4.296765 173 V 2.796033 4.613131 174 V 2.873449 4.469367 175 V 2.895237 4.661454 176 V 2.938136 4.743929 177 V 3.120641 4.827153 178 V 3.131175 4.981297 179 V 4.015778 10.935232 180 V 4.119522 10.759889 181 V 4.128152 10.130073 182 V 4.226866 10.332002 183 V 4.287637 10.220210 184 V 4.361576 10.441997 185 V 4.383303 10.320443 186 V 4.451232 10.402075 187 V 4.513291 10.511723 188 V 4.610320 10.589505 189 V 4.876140 11.548388 Total kinetic energy from orbitals= 4.958209981929D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 167.982 -0.283 174.625 -21.196 -0.688 166.888 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 0.005057213 0.001805082 0.003171550 2 6 0.005345401 -0.001900010 0.003321051 3 8 -0.000033345 0.000007307 0.000020634 4 1 -0.000002616 0.000001657 0.000003971 5 1 -0.000009640 -0.000004291 -0.000004161 6 8 -0.000010618 -0.000034157 0.000006400 7 6 -0.000006328 0.000031599 0.000004433 8 1 0.000004906 -0.000001191 0.000000927 9 1 0.000007472 -0.000002794 0.000000070 10 6 -0.000000194 -0.000006138 -0.000003469 11 6 -0.005324258 0.001934464 -0.003320266 12 6 -0.005034094 -0.001830466 -0.003197107 13 6 0.000000436 -0.000000414 0.000003517 14 1 0.000002074 0.000000597 -0.000000441 15 1 0.000000436 -0.000000558 -0.000001431 16 1 -0.000000768 0.000000145 -0.000000864 17 1 0.000002443 -0.000000231 -0.000000632 18 6 0.000004847 0.000003418 -0.000005574 19 1 -0.000001555 -0.000000516 -0.000000513 20 1 -0.000001779 -0.000000826 0.000000577 21 6 0.000001115 -0.000003364 -0.000003029 22 1 -0.000000269 0.000000431 -0.000002223 23 1 -0.000000876 0.000000254 0.000006581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345401 RMS 0.001542339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005492749 RMS 0.000625353 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 --- 0.00057 0.00146 0.00259 0.00457 0.00850 Eigenvalues --- 0.01256 0.01337 0.01435 0.01549 0.01569 Eigenvalues --- 0.01979 0.02024 0.02470 0.02873 0.02937 Eigenvalues --- 0.03288 0.03460 0.03682 0.03690 0.03923 Eigenvalues --- 0.04378 0.04588 0.05156 0.05597 0.05924 Eigenvalues --- 0.06746 0.07370 0.08454 0.08880 0.09792 Eigenvalues --- 0.10243 0.11057 0.11515 0.11810 0.12303 Eigenvalues --- 0.12802 0.14127 0.16575 0.21849 0.23081 Eigenvalues --- 0.24304 0.26780 0.28164 0.29530 0.29651 Eigenvalues --- 0.31130 0.32506 0.32621 0.32756 0.33009 Eigenvalues --- 0.34489 0.34796 0.35338 0.35363 0.35390 Eigenvalues --- 0.35723 0.35873 0.40030 0.40294 0.41396 Eigenvalues --- 0.430981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D89 D90 D92 R9 1 0.20607 0.20588 0.20251 0.20241 -0.20136 D93 D88 D86 D91 D87 1 0.19904 0.19125 0.19083 0.18778 0.18746 RFO step: Lambda0=5.748949407D-04 Lambda=-1.59543639D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.06079558 RMS(Int)= 0.00361599 Iteration 2 RMS(Cart)= 0.00384824 RMS(Int)= 0.00126344 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00126339 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126339 Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001121 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 0.00036 0.00000 -0.00006 -0.00206 2.63632 R2 2.63439 -0.00001 0.00000 0.00290 0.00277 2.63716 R3 2.04739 -0.00006 0.00000 -0.00022 -0.00093 2.04647 R4 4.23098 -0.00532 0.00000 0.00000 0.00000 4.23098 R5 2.04626 -0.00007 0.00000 0.00009 -0.00107 2.04518 R6 2.62955 -0.00002 0.00000 -0.00294 -0.00309 2.62647 R7 4.30538 -0.00549 0.00000 0.00000 0.00000 4.30538 R8 2.68266 0.00008 0.00000 -0.00086 -0.00049 2.68217 R9 4.48201 -0.00075 0.00000 0.18059 0.18094 4.66295 R10 4.48339 -0.00080 0.00000 -0.18479 -0.18420 4.29918 R11 2.68438 0.00012 0.00000 0.00095 0.00129 2.68567 R12 2.06722 0.00000 0.00000 0.00002 0.00002 2.06725 R13 2.08661 -0.00001 0.00000 -0.00003 -0.00003 2.08658 R14 2.63027 -0.00021 0.00000 0.00022 0.00065 2.63092 R15 2.64970 -0.00044 0.00000 0.00007 0.00088 2.65058 R16 2.05453 0.00000 0.00000 -0.00004 -0.00004 2.05449 R17 2.05767 0.00000 0.00000 0.00040 0.00040 2.05807 R18 2.86391 0.00024 0.00000 0.00064 0.00002 2.86393 R19 2.63315 -0.00022 0.00000 -0.00025 0.00009 2.63323 R20 2.05793 0.00000 0.00000 -0.00039 -0.00039 2.05754 R21 2.86547 0.00023 0.00000 -0.00046 -0.00131 2.86416 R22 2.05424 0.00000 0.00000 0.00003 0.00003 2.05427 R23 2.07588 0.00000 0.00000 0.00046 0.00046 2.07634 R24 2.07535 -0.00034 0.00000 -0.00139 -0.00079 2.07455 R25 2.94332 -0.00005 0.00000 -0.00049 0.00027 2.94359 R26 2.07629 0.00000 0.00000 -0.00045 -0.00045 2.07584 R27 2.07541 -0.00037 0.00000 0.00142 0.00209 2.07750 A1 1.89526 0.00001 0.00000 0.00193 0.00230 1.89756 A2 2.19057 -0.00017 0.00000 -0.00306 -0.00468 2.18589 A3 1.87657 0.00024 0.00000 0.00364 0.00255 1.87912 A4 2.02369 0.00000 0.00000 -0.00272 -0.00132 2.02236 A5 1.80568 -0.00027 0.00000 -0.02058 -0.01984 1.78584 A6 1.59498 0.00026 0.00000 0.01993 0.02017 1.61515 A7 2.19966 -0.00017 0.00000 0.00364 0.00190 2.20156 A8 1.89858 0.00001 0.00000 -0.00198 -0.00156 1.89702 A9 1.86094 0.00027 0.00000 -0.00377 -0.00506 1.85588 A10 2.02703 0.00000 0.00000 0.00253 0.00396 2.03099 A11 1.58410 0.00025 0.00000 -0.02096 -0.02066 1.56343 A12 1.80723 -0.00027 0.00000 0.02101 0.02185 1.82909 A13 1.85639 -0.00006 0.00000 -0.00053 -0.00120 1.85519 A14 1.78158 -0.00010 0.00000 0.02545 0.02022 1.80180 A15 1.78610 -0.00009 0.00000 -0.02535 -0.03064 1.75545 A16 1.85531 -0.00006 0.00000 0.00081 0.00016 1.85546 A17 1.87410 0.00015 0.00000 0.00004 0.00005 1.87415 A18 1.91265 0.00001 0.00000 0.00187 0.00187 1.91452 A19 1.91902 -0.00008 0.00000 -0.00039 -0.00039 1.91862 A20 1.91142 0.00000 0.00000 -0.00186 -0.00188 1.90954 A21 1.91764 -0.00008 0.00000 0.00037 0.00039 1.91803 A22 1.92822 0.00001 0.00000 -0.00004 -0.00004 1.92819 A23 2.06629 -0.00002 0.00000 0.00247 0.00149 2.06778 A24 2.09680 0.00001 0.00000 -0.00431 -0.00387 2.09293 A25 2.09505 -0.00001 0.00000 -0.00030 0.00025 2.09531 A26 1.70648 -0.00059 0.00000 -0.00688 -0.00565 1.70083 A27 1.74910 0.00013 0.00000 0.00741 0.00827 1.75737 A28 1.65496 0.00065 0.00000 -0.02217 -0.02476 1.63020 A29 2.07335 -0.00006 0.00000 -0.00196 -0.00193 2.07142 A30 2.09758 0.00006 0.00000 0.01679 0.01627 2.11384 A31 2.02208 -0.00007 0.00000 -0.00496 -0.00448 2.01760 A32 1.72124 -0.00061 0.00000 0.00658 0.00779 1.72902 A33 1.74229 0.00016 0.00000 -0.00709 -0.00631 1.73598 A34 1.66860 0.00061 0.00000 0.02153 0.01895 1.68755 A35 2.07086 -0.00006 0.00000 0.00190 0.00194 2.07280 A36 2.09224 0.00007 0.00000 -0.01719 -0.01751 2.07474 A37 2.01983 -0.00007 0.00000 0.00527 0.00565 2.02548 A38 2.06298 -0.00004 0.00000 -0.00241 -0.00352 2.05945 A39 2.09568 0.00000 0.00000 0.00034 0.00093 2.09660 A40 2.09802 0.00002 0.00000 0.00437 0.00489 2.10290 A41 1.88788 0.00014 0.00000 -0.00974 -0.00772 1.88016 A42 1.92148 0.00003 0.00000 0.00804 0.00672 1.92820 A43 1.96504 -0.00016 0.00000 0.00000 -0.00376 1.96128 A44 1.84126 -0.00013 0.00000 0.00353 0.00283 1.84409 A45 1.90681 0.00010 0.00000 -0.00177 -0.00173 1.90508 A46 1.93653 0.00003 0.00000 -0.00022 0.00362 1.94015 A47 1.76115 -0.00093 0.00000 -0.07298 -0.07521 1.68595 A48 1.96522 -0.00017 0.00000 -0.00097 -0.00480 1.96042 A49 1.88911 0.00016 0.00000 0.01001 0.01227 1.90138 A50 1.92122 0.00000 0.00000 -0.00736 -0.00893 1.91229 A51 1.90622 0.00009 0.00000 0.00163 0.00180 1.90802 A52 1.93725 0.00007 0.00000 0.00037 0.00438 1.94163 A53 1.83990 -0.00015 0.00000 -0.00346 -0.00433 1.83557 A54 1.77052 -0.00094 0.00000 0.07362 0.07122 1.84174 D1 2.52969 -0.00028 0.00000 -0.02338 -0.02249 2.50721 D2 -0.00737 0.00000 0.00000 -0.03112 -0.03108 -0.03846 D3 -1.94615 0.00019 0.00000 -0.05254 -0.05305 -1.99920 D4 0.01960 -0.00002 0.00000 -0.01650 -0.01652 0.00308 D5 -2.51746 0.00026 0.00000 -0.02424 -0.02512 -2.54258 D6 1.82694 0.00044 0.00000 -0.04567 -0.04708 1.77986 D7 -1.81050 -0.00047 0.00000 -0.04448 -0.04308 -1.85358 D8 1.93562 -0.00019 0.00000 -0.05222 -0.05168 1.88394 D9 -0.00316 0.00000 0.00000 -0.07364 -0.07364 -0.07681 D10 -0.16454 0.00007 0.00000 0.02556 0.02548 -0.13905 D11 2.41322 -0.00022 0.00000 0.01907 0.01862 2.43183 D12 -2.15457 -0.00007 0.00000 0.03041 0.03102 -2.12354 D13 -1.34157 -0.00015 0.00000 -0.09527 -0.09397 -1.43554 D14 2.47169 0.00013 0.00000 -0.08936 -0.08862 2.38306 D15 0.62681 0.00030 0.00000 -0.07601 -0.07644 0.55036 D16 -0.99219 -0.00021 0.00000 0.06377 0.06377 -0.92843 D17 -3.10801 -0.00001 0.00000 0.06183 0.06124 -3.04677 D18 1.12676 -0.00012 0.00000 0.05251 0.05202 1.17878 D19 1.01126 -0.00022 0.00000 0.05800 0.05836 1.06962 D20 -1.10455 -0.00003 0.00000 0.05606 0.05583 -1.04872 D21 3.13022 -0.00014 0.00000 0.04674 0.04661 -3.10636 D22 3.05537 -0.00020 0.00000 0.05770 0.05943 3.11480 D23 0.93956 0.00000 0.00000 0.05576 0.05691 0.99646 D24 -1.10886 -0.00011 0.00000 0.04644 0.04768 -1.06118 D25 1.31400 0.00017 0.00000 -0.09609 -0.09679 1.21722 D26 -2.47037 -0.00013 0.00000 -0.08914 -0.08930 -2.55966 D27 -0.62879 -0.00032 0.00000 -0.07590 -0.07477 -0.70357 D28 0.17605 -0.00008 0.00000 0.02370 0.02369 0.19975 D29 -2.42802 0.00023 0.00000 0.01618 0.01660 -2.41141 D30 2.15048 0.00009 0.00000 0.02855 0.02773 2.17821 D31 0.99614 0.00021 0.00000 0.06306 0.06308 1.05922 D32 3.11210 0.00001 0.00000 0.06098 0.06160 -3.10949 D33 -1.12238 0.00013 0.00000 0.05178 0.05238 -1.07000 D34 -3.05017 0.00019 0.00000 0.05784 0.05613 -2.99404 D35 -0.93420 -0.00001 0.00000 0.05576 0.05464 -0.87956 D36 1.11451 0.00011 0.00000 0.04656 0.04542 1.15993 D37 -1.00540 0.00022 0.00000 0.05756 0.05725 -0.94815 D38 1.11057 0.00002 0.00000 0.05548 0.05577 1.16633 D39 -3.12391 0.00013 0.00000 0.04628 0.04655 -3.07736 D40 0.27235 -0.00010 0.00000 -0.01120 -0.01115 0.26120 D41 2.34713 0.00000 0.00000 -0.01236 -0.01234 2.33479 D42 -1.81345 -0.00004 0.00000 -0.01145 -0.01143 -1.82487 D43 -0.29655 0.00027 0.00000 0.15269 0.15016 -0.14639 D44 0.30542 -0.00025 0.00000 0.15391 0.15602 0.46144 D45 -0.27671 0.00010 0.00000 -0.00810 -0.00810 -0.28481 D46 -2.35227 0.00000 0.00000 -0.00934 -0.00932 -2.36160 D47 1.80997 0.00005 0.00000 -0.00833 -0.00832 1.80165 D48 -1.13944 -0.00012 0.00000 0.01345 0.01450 -1.12494 D49 -2.99330 0.00010 0.00000 0.00951 0.00877 -2.98453 D50 0.60985 0.00029 0.00000 -0.01290 -0.01458 0.59527 D51 1.76374 -0.00019 0.00000 0.00345 0.00481 1.76855 D52 -0.09012 0.00003 0.00000 -0.00049 -0.00092 -0.09103 D53 -2.77016 0.00022 0.00000 -0.02290 -0.02426 -2.79442 D54 0.00595 0.00000 0.00000 -0.03838 -0.03839 -0.03244 D55 2.90276 -0.00008 0.00000 -0.02736 -0.02712 2.87564 D56 -2.89747 0.00007 0.00000 -0.02783 -0.02811 -2.92558 D57 -0.00067 -0.00001 0.00000 -0.01680 -0.01684 -0.01751 D58 1.20546 -0.00053 0.00000 0.10060 0.10072 1.30618 D59 -2.96877 -0.00042 0.00000 0.10885 0.10832 -2.86045 D60 -0.96620 -0.00050 0.00000 0.10638 0.10515 -0.86105 D61 -0.57293 -0.00024 0.00000 0.11875 0.11957 -0.45336 D62 1.53603 -0.00013 0.00000 0.12700 0.12717 1.66320 D63 -2.74458 -0.00021 0.00000 0.12453 0.12400 -2.62059 D64 3.01725 -0.00005 0.00000 0.09643 0.09647 3.11373 D65 -1.15697 0.00006 0.00000 0.10468 0.10407 -1.05290 D66 0.84560 -0.00002 0.00000 0.10221 0.10090 0.94650 D67 1.14760 0.00008 0.00000 0.01347 0.01240 1.16001 D68 -1.74886 0.00016 0.00000 0.00302 0.00167 -1.74719 D69 3.00169 -0.00012 0.00000 0.00972 0.01034 3.01203 D70 0.10522 -0.00004 0.00000 -0.00073 -0.00039 0.10483 D71 -0.62555 -0.00029 0.00000 -0.01143 -0.00981 -0.63537 D72 2.76117 -0.00021 0.00000 -0.02188 -0.02055 2.74062 D73 2.96898 0.00044 0.00000 0.10950 0.10995 3.07894 D74 0.96534 0.00050 0.00000 0.10644 0.10734 1.07268 D75 -1.20545 0.00055 0.00000 0.10066 0.10028 -1.10517 D76 -1.51129 0.00011 0.00000 0.12639 0.12623 -1.38506 D77 2.76826 0.00017 0.00000 0.12333 0.12361 2.89187 D78 0.59747 0.00022 0.00000 0.11755 0.11655 0.71402 D79 1.15827 -0.00005 0.00000 0.10517 0.10584 1.26411 D80 -0.84537 0.00001 0.00000 0.10211 0.10322 -0.74215 D81 -3.01616 0.00006 0.00000 0.09633 0.09616 -2.92000 D82 -0.61333 0.00049 0.00000 -0.09995 -0.09689 -0.71022 D83 -2.64636 0.00039 0.00000 -0.09440 -0.09270 -2.73906 D84 1.57381 0.00032 0.00000 -0.09424 -0.09419 1.47962 D85 -0.01364 0.00002 0.00000 -0.15803 -0.15775 -0.17140 D86 -2.11277 -0.00013 0.00000 -0.17115 -0.17137 -2.28414 D87 2.14916 -0.00005 0.00000 -0.16813 -0.16969 1.97947 D88 2.08424 0.00015 0.00000 -0.17152 -0.17103 1.91321 D89 -0.01490 0.00000 0.00000 -0.18464 -0.18464 -0.19954 D90 -2.03614 0.00008 0.00000 -0.18162 -0.18297 -2.21911 D91 -2.17612 0.00008 0.00000 -0.16841 -0.16654 -2.34266 D92 2.00794 -0.00008 0.00000 -0.18153 -0.18015 1.82779 D93 -0.01331 0.00001 0.00000 -0.17851 -0.17848 -0.19179 D94 0.62476 -0.00053 0.00000 -0.10021 -0.10327 0.52149 D95 -1.56293 -0.00036 0.00000 -0.09385 -0.09374 -1.65667 D96 2.65836 -0.00041 0.00000 -0.09397 -0.09562 2.56274 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.311202 0.001800 NO RMS Displacement 0.060843 0.001200 NO Predicted change in Energy= 2.322472D-04 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 0 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0829 -DE/DX = -0.0001 ! ! R4 R(1,12) 2.2389 -DE/DX = -0.0053 ! ! R5 R(2,5) 1.0823 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.3899 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2783 -DE/DX = -0.0055 ! ! R8 R(3,7) 1.4193 -DE/DX = 0.0001 ! ! R9 R(4,20) 2.4675 -DE/DX = -0.0008 ! ! R10 R(5,23) 2.275 -DE/DX = -0.0008 ! ! R11 R(6,7) 1.4212 -DE/DX = 0.0001 ! ! R12 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1042 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3922 -DE/DX = -0.0002 ! ! R15 R(10,13) 1.4026 -DE/DX = -0.0004 ! ! R16 R(10,14) 1.0872 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,21) 1.5155 -DE/DX = 0.0002 ! ! R19 R(12,13) 1.3934 -DE/DX = -0.0002 ! ! R20 R(12,16) 1.0888 -DE/DX = 0.0 ! ! R21 R(12,18) 1.5156 -DE/DX = 0.0002 ! ! R22 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0988 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0978 -DE/DX = -0.0003 ! ! R25 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0985 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0994 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 108.7221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 125.2425 -DE/DX = -0.0002 ! ! A3 A(2,1,12) 107.6656 -DE/DX = 0.0002 ! ! A4 A(3,1,4) 115.8727 -DE/DX = 0.0 ! ! A5 A(3,1,12) 102.3211 -DE/DX = -0.0003 ! ! A6 A(4,1,12) 92.5411 -DE/DX = 0.0003 ! ! A7 A(1,2,5) 126.1403 -DE/DX = -0.0002 ! ! A8 A(1,2,6) 108.6914 -DE/DX = 0.0 ! ! A9 A(1,2,11) 106.3343 -DE/DX = 0.0003 ! ! A10 A(5,2,6) 116.3669 -DE/DX = 0.0 ! ! A11 A(5,2,11) 89.5782 -DE/DX = 0.0002 ! ! A12 A(6,2,11) 104.799 -DE/DX = -0.0003 ! ! A13 A(1,3,7) 106.2948 -DE/DX = -0.0001 ! ! A14 A(1,4,20) 103.2353 -DE/DX = -0.0001 ! ! A15 A(2,5,23) 100.5801 -DE/DX = -0.0001 ! ! A16 A(2,6,7) 106.3103 -DE/DX = -0.0001 ! ! A17 A(3,7,6) 107.3811 -DE/DX = 0.0001 ! ! A18 A(3,7,8) 109.6941 -DE/DX = 0.0 ! ! A19 A(3,7,9) 109.929 -DE/DX = -0.0001 ! ! A20 A(6,7,8) 109.4084 -DE/DX = 0.0 ! ! A21 A(6,7,9) 109.8947 -DE/DX = -0.0001 ! ! A22 A(8,7,9) 110.4769 -DE/DX = 0.0 ! ! A23 A(11,10,13) 118.4751 -DE/DX = 0.0 ! ! A24 A(11,10,14) 119.9161 -DE/DX = 0.0 ! ! A25 A(13,10,14) 120.0522 -DE/DX = 0.0 ! ! A26 A(2,11,10) 97.4504 -DE/DX = -0.0006 ! ! A27 A(2,11,15) 100.6901 -DE/DX = 0.0001 ! ! A28 A(2,11,21) 93.4035 -DE/DX = 0.0006 ! ! A29 A(10,11,15) 118.6835 -DE/DX = -0.0001 ! ! A30 A(10,11,21) 121.1144 -DE/DX = 0.0001 ! ! A31 A(15,11,21) 115.6 -DE/DX = -0.0001 ! ! A32 A(1,12,13) 99.0658 -DE/DX = -0.0006 ! ! A33 A(1,12,16) 99.4643 -DE/DX = 0.0002 ! ! A34 A(1,12,18) 96.6894 -DE/DX = 0.0006 ! ! A35 A(13,12,16) 118.7625 -DE/DX = -0.0001 ! ! A36 A(13,12,18) 118.8736 -DE/DX = 0.0001 ! ! A37 A(16,12,18) 116.0512 -DE/DX = -0.0001 ! ! A38 A(10,13,12) 117.9979 -DE/DX = 0.0 ! ! A39 A(10,13,17) 120.1266 -DE/DX = 0.0 ! ! A40 A(12,13,17) 120.4873 -DE/DX = 0.0 ! ! A41 A(12,18,19) 107.7254 -DE/DX = 0.0001 ! ! A42 A(12,18,20) 110.4776 -DE/DX = 0.0 ! ! A43 A(12,18,21) 112.373 -DE/DX = -0.0002 ! ! A44 A(19,18,20) 105.6583 -DE/DX = -0.0001 ! ! A45 A(19,18,21) 109.1531 -DE/DX = 0.0001 ! ! A46 A(20,18,21) 111.1626 -DE/DX = 0.0 ! ! A47 A(4,20,18) 96.5976 -DE/DX = -0.0009 ! ! A48 A(11,21,18) 112.3237 -DE/DX = -0.0002 ! ! A49 A(11,21,22) 108.9409 -DE/DX = 0.0002 ! ! A50 A(11,21,23) 109.5661 -DE/DX = 0.0 ! ! A51 A(18,21,22) 109.3218 -DE/DX = 0.0001 ! ! A52 A(18,21,23) 111.2469 -DE/DX = 0.0001 ! ! A53 A(22,21,23) 105.1706 -DE/DX = -0.0001 ! ! A54 A(5,23,21) 105.5242 -DE/DX = -0.0009 ! ! D1 D(3,1,2,5) 143.6523 -DE/DX = -0.0003 ! ! D2 D(3,1,2,6) -2.2033 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -114.5459 -DE/DX = 0.0002 ! ! D4 D(4,1,2,5) 0.1765 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -145.6791 -DE/DX = 0.0003 ! ! D6 D(4,1,2,11) 101.9784 -DE/DX = 0.0004 ! ! D7 D(12,1,2,5) -106.2025 -DE/DX = -0.0005 ! ! D8 D(12,1,2,6) 107.9418 -DE/DX = -0.0002 ! ! D9 D(12,1,2,11) -4.4007 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -7.967 -DE/DX = 0.0001 ! ! D11 D(4,1,3,7) 139.3338 -DE/DX = -0.0002 ! ! D12 D(12,1,3,7) -121.67 -DE/DX = -0.0001 ! ! D13 D(2,1,4,20) -82.2501 -DE/DX = -0.0001 ! ! D14 D(3,1,4,20) 136.5395 -DE/DX = 0.0001 ! ! D15 D(12,1,4,20) 31.5336 -DE/DX = 0.0003 ! ! D16 D(2,1,12,13) -53.195 -DE/DX = -0.0002 ! ! D17 D(2,1,12,16) -174.5669 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 67.539 -DE/DX = -0.0001 ! ! D19 D(3,1,12,13) 61.2846 -DE/DX = -0.0002 ! ! D20 D(3,1,12,16) -60.0873 -DE/DX = 0.0 ! ! D21 D(3,1,12,18) -177.9814 -DE/DX = -0.0001 ! ! D22 D(4,1,12,13) 178.4651 -DE/DX = -0.0002 ! ! D23 D(4,1,12,16) 57.0932 -DE/DX = 0.0 ! ! D24 D(4,1,12,18) -60.8009 -DE/DX = -0.0001 ! ! D25 D(1,2,5,23) 69.7415 -DE/DX = 0.0002 ! ! D26 D(6,2,5,23) -146.6579 -DE/DX = -0.0001 ! ! D27 D(11,2,5,23) -40.3114 -DE/DX = -0.0003 ! ! D28 D(1,2,6,7) 11.4447 -DE/DX = -0.0001 ! ! D29 D(5,2,6,7) -138.1638 -DE/DX = 0.0002 ! ! D30 D(11,2,6,7) 124.8022 -DE/DX = 0.0001 ! ! D31 D(1,2,11,10) 60.6887 -DE/DX = 0.0002 ! ! D32 D(1,2,11,15) -178.1604 -DE/DX = 0.0 ! ! D33 D(1,2,11,21) -61.3063 -DE/DX = 0.0001 ! ! D34 D(5,2,11,10) -171.5459 -DE/DX = 0.0002 ! ! D35 D(5,2,11,15) -50.395 -DE/DX = 0.0 ! ! D36 D(5,2,11,21) 66.4591 -DE/DX = 0.0001 ! ! D37 D(6,2,11,10) -54.3249 -DE/DX = 0.0002 ! ! D38 D(6,2,11,15) 66.8259 -DE/DX = 0.0 ! ! D39 D(6,2,11,21) -176.32 -DE/DX = 0.0001 ! ! D40 D(1,3,7,6) 14.9659 -DE/DX = -0.0001 ! ! D41 D(1,3,7,8) 133.7736 -DE/DX = 0.0 ! ! D42 D(1,3,7,9) -104.5575 -DE/DX = 0.0 ! ! D43 D(1,4,20,18) -8.3876 -DE/DX = 0.0003 ! ! D44 D(2,5,23,21) 26.4383 -DE/DX = -0.0003 ! ! D45 D(2,6,7,3) -16.3182 -DE/DX = 0.0001 ! ! D46 D(2,6,7,8) -135.3097 -DE/DX = 0.0 ! ! D47 D(2,6,7,9) 103.2272 -DE/DX = 0.0 ! ! D48 D(13,10,11,2) -64.4546 -DE/DX = -0.0001 ! ! D49 D(13,10,11,15) -171.0009 -DE/DX = 0.0001 ! ! D50 D(13,10,11,21) 34.1066 -DE/DX = 0.0003 ! ! D51 D(14,10,11,2) 101.3305 -DE/DX = -0.0002 ! ! D52 D(14,10,11,15) -5.2158 -DE/DX = 0.0 ! ! D53 D(14,10,11,21) -160.1083 -DE/DX = 0.0002 ! ! D54 D(11,10,13,12) -1.8584 -DE/DX = 0.0 ! ! D55 D(11,10,13,17) 164.762 -DE/DX = -0.0001 ! ! D56 D(14,10,13,12) -167.6236 -DE/DX = 0.0001 ! ! D57 D(14,10,13,17) -1.0031 -DE/DX = 0.0 ! ! D58 D(2,11,21,18) 74.8385 -DE/DX = -0.0005 ! ! D59 D(2,11,21,22) -163.8917 -DE/DX = -0.0004 ! ! D60 D(2,11,21,23) -49.3346 -DE/DX = -0.0005 ! ! D61 D(10,11,21,18) -25.9754 -DE/DX = -0.0002 ! ! D62 D(10,11,21,22) 95.2943 -DE/DX = -0.0001 ! ! D63 D(10,11,21,23) -150.1485 -DE/DX = -0.0002 ! ! D64 D(15,11,21,18) 178.4034 -DE/DX = -0.0001 ! ! D65 D(15,11,21,22) -60.3269 -DE/DX = 0.0001 ! ! D66 D(15,11,21,23) 54.2303 -DE/DX = 0.0 ! ! D67 D(1,12,13,10) 66.4636 -DE/DX = 0.0001 ! ! D68 D(1,12,13,17) -100.1066 -DE/DX = 0.0002 ! ! D69 D(16,12,13,10) 172.5766 -DE/DX = -0.0001 ! ! D70 D(16,12,13,17) 6.0064 -DE/DX = 0.0 ! ! D71 D(18,12,13,10) -36.4037 -DE/DX = -0.0003 ! ! D72 D(18,12,13,17) 157.0261 -DE/DX = -0.0002 ! ! D73 D(1,12,18,19) 176.4101 -DE/DX = 0.0004 ! ! D74 D(1,12,18,20) 61.4601 -DE/DX = 0.0005 ! ! D75 D(1,12,18,21) -63.3216 -DE/DX = 0.0006 ! ! D76 D(13,12,18,19) -79.3581 -DE/DX = 0.0001 ! ! D77 D(13,12,18,20) 165.6919 -DE/DX = 0.0002 ! ! D78 D(13,12,18,21) 40.9102 -DE/DX = 0.0002 ! ! D79 D(16,12,18,19) 72.4281 -DE/DX = -0.0001 ! ! D80 D(16,12,18,20) -42.5219 -DE/DX = 0.0 ! ! D81 D(16,12,18,21) -167.3036 -DE/DX = 0.0001 ! ! D82 D(12,18,20,4) -40.6926 -DE/DX = 0.0005 ! ! D83 D(19,18,20,4) -156.9365 -DE/DX = 0.0004 ! ! D84 D(21,18,20,4) 84.7762 -DE/DX = 0.0003 ! ! D85 D(12,18,21,11) -9.8202 -DE/DX = 0.0 ! ! D86 D(12,18,21,22) -130.8715 -DE/DX = -0.0001 ! ! D87 D(12,18,21,23) 113.4153 -DE/DX = 0.0 ! ! D88 D(19,18,21,11) 109.6186 -DE/DX = 0.0002 ! ! D89 D(19,18,21,22) -11.4326 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) -127.1459 -DE/DX = 0.0001 ! ! D91 D(20,18,21,11) -134.2243 -DE/DX = 0.0001 ! ! D92 D(20,18,21,22) 104.7245 -DE/DX = -0.0001 ! ! D93 D(20,18,21,23) -10.9887 -DE/DX = 0.0 ! ! D94 D(11,21,23,5) 29.8791 -DE/DX = -0.0005 ! ! D95 D(18,21,23,5) -94.9204 -DE/DX = -0.0004 ! ! D96 D(22,21,23,5) 146.8343 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739942 0.702294 -0.867782 2 6 0 -0.743447 -0.693781 -0.883800 3 8 0 -1.802250 1.140361 -0.078476 4 1 0 -0.474476 1.340556 -1.702036 5 1 0 -0.466702 -1.321863 -1.721327 6 8 0 -1.799057 -1.148150 -0.099256 7 6 0 -2.587391 -0.007123 0.208054 8 1 0 -2.847100 -0.017777 1.270653 9 1 0 -3.500500 -0.003499 -0.412789 10 6 0 0.825828 -0.712089 1.466295 11 6 0 1.104516 -1.363494 0.268241 12 6 0 1.067089 1.358636 0.279694 13 6 0 0.809824 0.689957 1.474788 14 1 0 0.412997 -1.266155 2.305701 15 1 0 0.982162 -2.444310 0.218120 16 1 0 0.927433 2.438091 0.244800 17 1 0 0.384211 1.224758 2.320086 18 6 0 2.077594 0.793654 -0.699574 19 1 0 3.072780 1.161905 -0.415470 20 1 0 1.892759 1.193899 -1.705427 21 6 0 2.091000 -0.763763 -0.713572 22 1 0 3.096894 -1.119161 -0.450768 23 1 0 1.899561 -1.149874 -1.723742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396171 0.000000 3 O 1.394061 2.265764 0.000000 4 H 1.083434 2.209159 2.106896 0.000000 5 H 2.213687 1.082833 3.247337 2.662500 0.000000 6 O 2.266385 1.391500 2.288608 3.243004 2.106291 7 C 2.252502 2.250283 1.419600 3.151046 3.154104 8 H 3.087316 3.086099 2.062315 4.038724 4.039663 9 H 2.885454 2.880917 2.074665 3.553233 3.557286 10 C 3.146431 2.825934 3.567167 3.992801 3.493335 11 C 2.993335 2.278307 3.852115 3.699607 2.535516 12 C 2.238939 2.973916 2.899834 2.510777 3.679901 13 C 2.808836 3.144888 3.072202 3.487824 3.986488 14 H 3.908331 3.440624 4.047584 4.862562 4.122369 15 H 3.747792 2.693753 4.548713 4.487093 2.668436 16 H 2.651598 3.724809 3.039701 2.638201 4.466153 17 H 3.420408 3.900934 3.246665 4.114392 4.852046 18 C 2.824031 3.194476 3.944510 2.795906 3.463067 19 H 3.866869 4.269250 4.886711 3.777591 4.516890 20 H 2.806143 3.344845 4.037688 2.371776 3.449111 21 C 3.191761 2.840416 4.380232 3.462208 2.805153 22 H 4.267659 3.888018 5.407925 4.513376 3.788750 23 H 3.336191 2.810519 4.653545 3.440751 2.372506 6 7 8 9 10 6 O 0.000000 7 C 1.420511 0.000000 8 H 2.062229 1.093928 0.000000 9 H 2.074473 1.104186 1.805855 0.000000 10 C 3.087251 3.705430 3.743093 4.769714 0.000000 11 C 2.934649 3.933642 4.293140 4.849697 1.391880 12 C 3.826535 3.902006 4.265840 4.816411 2.398777 13 C 3.558442 3.692100 3.730369 4.756335 1.402163 14 H 3.269698 3.871384 3.641154 4.929498 1.087208 15 H 3.084791 4.322232 4.653938 5.142943 2.140787 16 H 4.518102 4.281870 4.618524 5.099056 3.380238 17 H 4.031199 3.848198 3.617537 4.905935 2.162258 18 C 4.377146 4.819452 5.365895 5.642059 2.919789 19 H 5.401031 5.813170 6.267347 6.675791 3.478748 20 H 4.657734 5.017530 5.726384 5.673792 3.851098 21 C 3.956979 4.827964 5.373870 5.650960 2.520942 22 H 4.908639 5.829389 6.285491 6.691170 2.999763 23 H 4.039645 5.017016 5.725280 5.673926 3.394244 11 12 13 14 15 11 C 0.000000 12 C 2.722411 0.000000 13 C 2.399846 1.393401 0.000000 14 H 2.153814 3.379655 2.162004 0.000000 15 H 1.088874 3.804392 3.381205 2.463735 0.000000 16 H 3.805779 1.089011 2.140718 4.270058 4.882781 17 H 3.380526 2.155793 1.087054 2.491121 4.270582 18 C 2.556723 1.516341 2.519096 4.005668 3.539286 19 H 3.274013 2.131843 2.986098 4.513833 4.216267 20 H 3.325199 2.156287 3.397127 4.932617 4.214948 21 C 1.515515 2.557254 2.922949 3.490573 2.218515 22 H 2.132192 3.285295 3.494476 3.850069 2.583703 23 H 2.155395 3.316533 3.847480 4.296487 2.507591 16 17 18 19 20 16 H 0.000000 17 H 2.464565 0.000000 18 C 2.217856 3.488803 0.000000 19 H 2.582077 3.836094 1.098508 0.000000 20 H 2.506642 4.299003 1.098226 1.748560 0.000000 21 C 3.538959 4.008793 1.557538 2.181961 2.203524 22 H 4.224265 4.531030 2.181682 2.281467 2.893848 23 H 4.206386 4.928256 2.204068 2.903849 2.343854 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098260 1.747859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739942 -0.702294 -0.867782 2 6 0 0.743447 0.693781 -0.883800 3 8 0 1.802250 -1.140361 -0.078476 4 1 0 0.474476 -1.340556 -1.702036 5 1 0 0.466702 1.321863 -1.721327 6 8 0 1.799057 1.148150 -0.099256 7 6 0 2.587391 0.007123 0.208054 8 1 0 2.847100 0.017777 1.270653 9 1 0 3.500500 0.003499 -0.412789 10 6 0 -0.825828 0.712089 1.466295 11 6 0 -1.104516 1.363494 0.268241 12 6 0 -1.067089 -1.358636 0.279694 13 6 0 -0.809824 -0.689957 1.474788 14 1 0 -0.412997 1.266155 2.305701 15 1 0 -0.982162 2.444310 0.218120 16 1 0 -0.927433 -2.438091 0.244800 17 1 0 -0.384211 -1.224758 2.320086 18 6 0 -2.077594 -0.793654 -0.699574 19 1 0 -3.072780 -1.161905 -0.415470 20 1 0 -1.892759 -1.193899 -1.705427 21 6 0 -2.091000 0.763763 -0.713572 22 1 0 -3.096894 1.119161 -0.450768 23 1 0 -1.899561 1.149874 -1.723742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583995 1.0007506 0.9290999 OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Wed Jan 18 14:27:57 2017. Job cpu time: 0 days 0 hours 42 minutes 25.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2