Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\sundayjmolex2_exots.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=101,11=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=101,11=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 -1.26935 0.35604 0. C -0.3503 -0.3043 0.80179 C -0.35068 2.42377 0.80141 C -1.26956 1.76292 -0.00018 H -1.81231 -0.18489 -0.77153 H -1.81273 2.30349 -0.77181 C 1.59668 0.36474 -0.24936 H 1.34172 -0.28302 -1.0709 C 1.59666 1.75443 -0.24961 H 1.34164 2.40195 -1.07133 H -0.24638 3.50331 0.7101 H -0.24566 -1.38384 0.71085 C 0.05376 1.83884 2.13898 H 1.02705 2.24365 2.43479 H -0.65957 2.20202 2.89049 C 0.05365 0.28115 2.13929 H 1.02672 -0.12365 2.43584 H -0.66018 -0.08161 2.89053 C 3.24281 1.05982 1.14059 H 3.03878 1.06001 2.22051 H 4.32657 1.05979 0.96332 O 2.6541 2.20767 0.53557 O 2.6541 -0.08823 0.53599 Add virtual bond connecting atoms C7 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.43D+00. Add virtual bond connecting atoms H20 and H17 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3115 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3869 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3119 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(7,23) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.3439 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.3443 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4248 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2755 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8176 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.059 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1855 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2061 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6781 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7291 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.56 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.0537 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1835 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2128 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6892 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7114 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5606 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4446 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.8176 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2744 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4753 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8284 calculate D2E/DX2 analytically ! ! A21 A(2,7,23) 106.7925 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9713 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 114.4745 calculate D2E/DX2 analytically ! ! A24 A(9,7,23) 108.985 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8251 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4719 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 106.7975 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9748 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 108.9829 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 114.4749 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4594 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6482 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7232 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6845 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.7004 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.3048 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 123.4753 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7253 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4663 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6408 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6985 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.3038 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6856 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 123.4532 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 109.9885 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.9008 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.9005 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8302 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8304 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3504 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 60.6554 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 104.4334 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 104.4482 calculate D2E/DX2 analytically ! ! A54 A(9,22,19) 106.9116 calculate D2E/DX2 analytically ! ! A55 A(7,23,19) 106.9108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6917 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.5413 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.9847 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5171 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.2841 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.2429 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.2375 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0033 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.8594 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.4928 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,23) 172.9987 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.019 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.3712 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,23) -65.123 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.7453 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9025 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,23) 51.6034 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.7336 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.7059 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8819 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0059 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9664 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3786 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5926 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6202 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.792 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1766 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.9994 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6877 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5117 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.5322 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.2919 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.4863 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.8677 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) -172.9904 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.3643 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.0103 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) 65.1316 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.911 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.735 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) -51.5931 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.6629 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9257 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6949 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9391 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3505 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0289 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6512 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7602 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.6193 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) 115.0411 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1195 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0038 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) -143.8375 calculate D2E/DX2 analytically ! ! D59 D(23,7,9,3) -115.0419 calculate D2E/DX2 analytically ! ! D60 D(23,7,9,10) 143.8424 calculate D2E/DX2 analytically ! ! D61 D(23,7,9,22) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,23,19) -109.3988 calculate D2E/DX2 analytically ! ! D63 D(8,7,23,19) 154.4687 calculate D2E/DX2 analytically ! ! D64 D(9,7,23,19) 5.6644 calculate D2E/DX2 analytically ! ! D65 D(3,9,22,19) 109.3947 calculate D2E/DX2 analytically ! ! D66 D(7,9,22,19) -5.6661 calculate D2E/DX2 analytically ! ! D67 D(10,9,22,19) -154.4741 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -101.7127 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 142.6174 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 23.846 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0247 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7708 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6337 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7121 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.034 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.6294 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.692 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5619 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0336 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -25.8119 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 72.8649 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 101.6751 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -23.8901 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -142.6598 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 25.8305 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -72.8215 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.5723 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.5727 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) 27.5358 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) 90.3908 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) -90.3912 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) -27.5362 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,9) -110.4291 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,9) 128.4393 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,9) 9.0672 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,7) 110.4301 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,7) -128.4385 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,7) -9.0664 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 -1.269350 0.356037 0.000000 2 6 0 -0.350296 -0.304301 0.801791 3 6 0 -0.350683 2.423770 0.801408 4 6 0 -1.269562 1.762919 -0.000178 5 1 0 -1.812315 -0.184895 -0.771527 6 1 0 -1.812734 2.303493 -0.771810 7 6 0 1.596680 0.364742 -0.249357 8 1 0 1.341717 -0.283022 -1.070897 9 6 0 1.596662 1.754432 -0.249606 10 1 0 1.341639 2.401948 -1.071326 11 1 0 -0.246378 3.503308 0.710103 12 1 0 -0.245664 -1.383837 0.710853 13 6 0 0.053762 1.838841 2.138985 14 1 0 1.027052 2.243648 2.434790 15 1 0 -0.659573 2.202017 2.890485 16 6 0 0.053650 0.281150 2.139293 17 1 0 1.026724 -0.123649 2.435841 18 1 0 -0.660184 -0.081608 2.890525 19 6 0 3.242807 1.059818 1.140589 20 1 0 3.038777 1.060010 2.220508 21 1 0 4.326568 1.059785 0.963317 22 8 0 2.654099 2.207668 0.535572 23 8 0 2.654099 -0.088235 0.535993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386930 0.000000 3 C 2.400359 2.728071 0.000000 4 C 1.406882 2.400334 1.386940 0.000000 5 H 1.087507 2.151066 3.378702 2.164149 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311546 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485842 3.169727 9 C 3.198724 3.022327 2.311882 2.877069 3.956579 10 H 3.485793 3.700675 2.524195 2.893801 4.090118 11 H 3.384676 3.810130 1.088402 2.140177 4.272029 12 H 2.140188 1.088400 3.810131 3.384672 2.467652 13 C 2.919690 2.558204 1.514870 2.516539 4.006099 14 H 3.842491 3.325029 2.144419 3.381509 4.923443 15 H 3.483443 3.277182 2.123401 2.986775 4.520674 16 C 2.516448 1.514872 2.558172 2.919566 3.488825 17 H 3.381623 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706996 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919173 3.919455 4.897684 5.833966 21 H 5.721673 4.874411 4.874766 5.721835 6.499600 22 O 4.371364 3.925207 3.024249 3.984965 5.232754 23 O 3.984736 3.023859 3.925472 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492584 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475522 2.715954 2.628361 12 H 4.272049 2.715467 2.627966 3.763692 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283719 3.325569 4.332772 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892441 4.443058 16 C 4.005968 2.844921 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263830 3.210657 20 H 5.834156 2.943344 3.939174 2.943362 3.939194 21 H 6.499885 3.066912 3.853634 3.066937 3.853696 22 O 4.655215 2.265088 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214100 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216689 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182363 17 H 4.213523 2.486489 2.210463 2.367297 2.908440 18 H 4.216290 2.572663 2.182351 2.908827 2.283625 19 C 4.281399 4.280836 3.431280 2.825948 4.426661 20 H 4.363860 4.363370 3.086023 2.343918 3.928211 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181495 4.619335 3.077128 2.501121 4.065227 23 O 4.619769 3.180847 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094841 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826534 4.427016 0.000000 20 H 3.086131 2.344307 3.928680 1.099024 0.000000 21 H 4.499669 3.802343 5.466681 1.098164 1.799704 22 O 3.611887 3.419709 4.665947 1.424845 2.074634 23 O 3.077231 2.501805 4.065506 1.424830 2.074617 21 22 23 21 H 0.000000 22 O 2.073102 0.000000 23 O 2.073091 2.295903 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 0.703684 -0.722938 2 6 0 1.191189 1.364022 0.078853 3 6 0 1.191576 -1.364049 0.078470 4 6 0 2.110455 -0.703198 -0.723116 5 1 0 2.653208 1.244616 -1.494465 6 1 0 2.653627 -1.243772 -1.494748 7 6 0 -0.755787 0.694979 -0.972295 8 1 0 -0.500824 1.342743 -1.793835 9 6 0 -0.755769 -0.694711 -0.972544 10 1 0 -0.500746 -1.342227 -1.794264 11 1 0 1.087271 -2.443587 -0.012835 12 1 0 1.086557 2.443558 -0.012085 13 6 0 0.787131 -0.779120 1.416047 14 1 0 -0.186159 -1.183927 1.711852 15 1 0 1.500466 -1.142296 2.167547 16 6 0 0.787243 0.778571 1.416355 17 1 0 -0.185831 1.183370 1.712903 18 1 0 1.501077 1.141329 2.167587 19 6 0 -2.401914 -0.000098 0.417651 20 1 0 -2.197884 -0.000289 1.497570 21 1 0 -3.485675 -0.000065 0.240379 22 8 0 -1.813206 -1.147947 -0.187366 23 8 0 -1.813206 1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115918 1.0147453 0.9503107 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987781306257 1.329770364019 -1.366155199783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.987781306257 1.329770364019 -1.366155199783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.987781306257 1.329770364019 -1.366155199783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987781306257 1.329770364019 -1.366155199783 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.251020758276 2.577628079381 0.149010206029 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 2.251020758276 2.577628079381 0.149010206029 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 2.251020758276 2.577628079381 0.149010206029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.251020758276 2.577628079381 0.149010206029 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.251752853393 -2.577678981577 0.148286440920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.251752853393 -2.577678981577 0.148286440920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.251752853393 -2.577678981577 0.148286440920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.251752853393 -2.577678981577 0.148286440920 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.988182325860 -1.328851317207 -1.366491571035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.988182325860 -1.328851317207 -1.366491571035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.988182325860 -1.328851317207 -1.366491571035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.988182325860 -1.328851317207 -1.366491571035 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.013836303102 2.351983854005 -2.824129933910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.013836303102 2.351983854005 -2.824129933910 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 5.013836303102 2.351983854005 -2.824129933910 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 5.014628801707 -2.350387978236 -2.824664726406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 5.014628801707 -2.350387978236 -2.824664726406 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 5.014628801707 -2.350387978236 -2.824664726406 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -1.428230479916 1.313319487934 -1.837371639101 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 24 SP 3 bf 72 - 75 -1.428230479916 1.313319487934 -1.837371639101 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 25 SP 1 bf 76 - 79 -1.428230479916 1.313319487934 -1.837371639101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -1.428230479916 1.313319487934 -1.837371639101 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -0.946420418991 2.537416118744 -3.389857246312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -0.946420418991 2.537416118744 -3.389857246312 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -0.946420418991 2.537416118744 -3.389857246312 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 30 S 6 bf 91 - 91 -1.428196072043 -1.312814021670 -1.837842180908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 31 SP 3 bf 92 - 95 -1.428196072043 -1.312814021670 -1.837842180908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 32 SP 1 bf 96 - 99 -1.428196072043 -1.312814021670 -1.837842180908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 33 D 1 bf 100 - 105 -1.428196072043 -1.312814021670 -1.837842180908 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.946272261433 -2.536441856248 -3.390667938823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.946272261433 -2.536441856248 -3.390667938823 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.946272261433 -2.536441856248 -3.390667938823 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.054645274239 -4.617710181102 -0.024255003643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.054645274239 -4.617710181102 -0.024255003643 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.054645274239 -4.617710181102 -0.024255003643 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 2.053294628404 4.617655440397 -0.022837709043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 2.053294628404 4.617655440397 -0.022837709043 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 2.053294628404 4.617655440397 -0.022837709043 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 1.487462402245 -1.472323478713 2.675940652567 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 44 SP 3 bf 122 - 125 1.487462402245 -1.472323478713 2.675940652567 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 45 SP 1 bf 126 - 129 1.487462402245 -1.472323478713 2.675940652567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 1.487462402245 -1.472323478713 2.675940652567 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -0.351789031211 -2.237298120493 3.234931091306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 -0.351789031211 -2.237298120493 3.234931091306 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -0.351789031211 -2.237298120493 3.234931091306 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 2.835470295900 -2.158626455122 4.096069841431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 2.835470295900 -2.158626455122 4.096069841431 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 2.835470295900 -2.158626455122 4.096069841431 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 1.487673611282 1.471285910980 2.676522688216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 1.487673611282 1.471285910980 2.676522688216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 1.487673611282 1.471285910980 2.676522688216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 1.487673611282 1.471285910980 2.676522688216 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -0.351169870168 2.236244884802 3.236917193471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -0.351169870168 2.236244884802 3.236917193471 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -0.351169870168 2.236244884802 3.236917193471 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 2.836624273089 2.156799385262 4.096145430476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 2.836624273089 2.156799385262 4.096145430476 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 2.836624273089 2.156799385262 4.096145430476 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 63 S 6 bf 171 - 171 -4.538959493398 -0.000184258893 0.789245640399 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 C19 Shell 64 SP 3 bf 172 - 175 -4.538959493398 -0.000184258893 0.789245640399 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 C19 Shell 65 SP 1 bf 176 - 179 -4.538959493398 -0.000184258893 0.789245640399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 66 D 1 bf 180 - 185 -4.538959493398 -0.000184258893 0.789245640399 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.153398670451 -0.000547028641 2.829996796099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.153398670451 -0.000547028641 2.829996796099 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.153398670451 -0.000547028641 2.829996796099 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -6.586970976910 -0.000122204261 0.454250109370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -6.586970976910 -0.000122204261 0.454250109370 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -6.586970976910 -0.000122204261 0.454250109370 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.426462276714 -2.169306234125 -0.354070795341 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 74 SP 3 bf 197 - 200 -3.426462276714 -2.169306234125 -0.354070795341 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 75 SP 1 bf 201 - 204 -3.426462276714 -2.169306234125 -0.354070795341 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.426462276714 -2.169306234125 -0.354070795341 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.426462925662 2.169321663546 -0.353275220639 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.426462925662 2.169321663546 -0.353275220639 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.426462925662 2.169321663546 -0.353275220639 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.426462925662 2.169321663546 -0.353275220639 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8692298373 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.506565043 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.95D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 7.42D-10 3.93D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 7.78D-13 1.11D-07. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 7.87D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44089 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31163 0.32470 0.36849 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13575 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33260 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58274 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94836 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32924 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48159 2.48241 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55565 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24914 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05925 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00073 -0.00095 0.00015 0.00048 0.00095 7 3PX -0.00032 0.00037 -0.00024 0.00000 -0.00049 8 3PY -0.00026 -0.00001 -0.00028 0.00021 -0.00030 9 3PZ 0.00021 -0.00018 0.00019 -0.00005 0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 14 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00024 17 2S 0.00008 -0.00013 0.00012 -0.00041 0.00086 18 2PX -0.00001 -0.00002 -0.00004 0.00011 -0.00008 19 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00013 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00074 0.00091 -0.00081 0.00147 -0.00368 22 3PX 0.00007 0.00013 0.00024 -0.00098 0.00080 23 3PY 0.00035 -0.00034 0.00070 -0.00040 0.00142 24 3PZ -0.00012 -0.00023 -0.00042 0.00006 0.00003 25 4XX -0.00001 0.00003 0.00005 -0.00005 0.00014 26 4YY 0.00001 -0.00002 0.00006 -0.00025 0.00033 27 4ZZ 0.00001 -0.00001 0.00004 -0.00013 0.00021 28 4XY 0.00000 -0.00001 -0.00002 0.00006 -0.00008 29 4XZ 0.00001 -0.00001 0.00003 0.00010 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00006 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00024 32 2S -0.00015 -0.00002 0.00012 -0.00040 -0.00087 33 2PX -0.00001 -0.00002 -0.00004 0.00011 0.00008 34 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00117 -0.00003 -0.00081 0.00144 0.00369 37 3PX 0.00006 0.00014 0.00024 -0.00097 -0.00081 38 3PY 0.00048 -0.00007 -0.00070 0.00039 0.00142 39 3PZ -0.00011 -0.00024 -0.00042 0.00006 -0.00003 40 4XX 0.00002 0.00001 0.00005 -0.00005 -0.00014 41 4YY -0.00002 -0.00001 0.00006 -0.00024 -0.00033 42 4ZZ -0.00001 0.00000 0.00004 -0.00013 -0.00021 43 4XY 0.00001 0.00001 0.00002 -0.00006 -0.00008 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00013 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 47 2S 0.00012 0.00001 -0.00006 -0.00011 -0.00008 48 2PX -0.00001 0.00000 0.00002 0.00006 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00120 0.00000 0.00015 0.00049 -0.00095 52 3PX 0.00048 -0.00003 -0.00024 0.00000 0.00049 53 3PY -0.00015 0.00022 0.00028 -0.00021 -0.00031 54 3PZ -0.00027 0.00006 0.00019 -0.00005 -0.00053 55 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00004 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00006 57 4ZZ 0.00004 0.00001 -0.00003 -0.00008 -0.00006 58 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00002 59 4XZ 0.00002 0.00000 -0.00001 0.00001 0.00000 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00001 62 2S 0.00009 -0.00003 0.00013 -0.00020 0.00025 63 3PX 0.00001 -0.00002 0.00001 0.00000 0.00001 64 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00002 66 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 67 2S -0.00008 0.00006 0.00013 -0.00019 -0.00026 68 3PX -0.00002 0.00000 0.00001 0.00000 -0.00001 69 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 70 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 71 7 C 1S -0.00001 0.00001 -0.00012 0.70531 -0.69912 72 2S -0.00003 0.00030 -0.00039 0.03476 -0.03543 73 2PX 0.00012 -0.00023 -0.00006 -0.00041 0.00034 74 2PY -0.00004 0.00016 0.00015 0.00026 0.00007 75 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00063 76 3S 0.00096 -0.00201 0.00093 -0.00728 0.01934 77 3PX -0.00075 0.00087 -0.00068 -0.00005 -0.00012 78 3PY 0.00017 -0.00063 -0.00057 -0.00039 -0.00515 79 3PZ 0.00071 -0.00071 0.00082 -0.00091 0.00273 80 4XX -0.00007 0.00010 0.00007 -0.00639 0.00604 81 4YY -0.00014 0.00007 -0.00003 -0.00643 0.00574 82 4ZZ -0.00006 0.00006 -0.00002 -0.00631 0.00593 83 4XY -0.00001 -0.00008 0.00004 -0.00008 -0.00004 84 4XZ 0.00005 -0.00007 -0.00018 -0.00020 0.00020 85 4YZ 0.00002 0.00006 -0.00001 -0.00011 0.00009 86 8 H 1S 0.00003 0.00010 0.00006 -0.00030 0.00019 87 2S 0.00012 0.00005 0.00039 0.00131 -0.00055 88 3PX 0.00002 0.00001 0.00003 0.00005 -0.00010 89 3PY -0.00003 0.00004 0.00000 0.00006 0.00000 90 3PZ 0.00003 -0.00002 -0.00001 -0.00007 0.00019 91 9 C 1S 0.00001 0.00000 -0.00012 0.69877 0.70565 92 2S 0.00026 0.00016 -0.00039 0.03443 0.03575 93 2PX -0.00026 -0.00005 -0.00006 -0.00040 -0.00035 94 2PY -0.00015 -0.00007 -0.00015 -0.00026 0.00007 95 2PZ 0.00019 0.00004 0.00001 0.00059 0.00064 96 3S -0.00218 -0.00048 0.00092 -0.00709 -0.01941 97 3PX 0.00115 -0.00006 -0.00068 -0.00005 0.00012 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168 3PX 0.00455 169 3PY 0.00279 170 3PZ 0.00473 171 19 C 1S 1.99198 172 2S 0.71728 173 2PX 0.72544 174 2PY 0.52979 175 2PZ 0.72026 176 3S 0.42460 177 3PX 0.22917 178 3PY 0.09160 179 3PZ 0.22085 180 4XX 0.00128 181 4YY 0.00328 182 4ZZ 0.00110 183 4XY 0.01767 184 4XZ 0.00682 185 4YZ 0.01932 186 20 H 1S 0.54544 187 2S 0.34424 188 3PX 0.00208 189 3PY 0.00122 190 3PZ 0.00765 191 21 H 1S 0.54470 192 2S 0.33548 193 3PX 0.00783 194 3PY 0.00102 195 3PZ 0.00199 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93668 199 2PY 0.96340 200 2PZ 1.01155 201 3S 1.01593 202 3PX 0.52455 203 3PY 0.56229 204 3PZ 0.57279 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93668 214 2PY 0.96336 215 2PZ 1.01159 216 3S 1.01593 217 3PX 0.52455 218 3PY 0.56225 219 3PZ 0.57282 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861690 0.546139 -0.048941 0.511653 0.376962 -0.050026 2 C 0.546139 4.971146 -0.023911 -0.048941 -0.050187 0.005962 3 C -0.048941 -0.023911 4.971082 0.546189 0.005961 -0.050184 4 C 0.511653 -0.048941 0.546189 4.861588 -0.050023 0.376959 5 H 0.376962 -0.050187 0.005961 -0.050023 0.655783 -0.007978 6 H -0.050026 0.005962 -0.050184 0.376959 -0.007978 0.655784 7 C -0.017753 0.112306 -0.007049 -0.022313 0.000521 -0.000046 8 H -0.004307 -0.018280 0.001023 0.002087 0.000359 0.000019 9 C -0.022327 -0.007050 0.112279 -0.017724 -0.000046 0.000522 10 H 0.002089 0.001023 -0.018265 -0.004304 0.000019 0.000358 11 H 0.007435 0.000126 0.372415 -0.041024 -0.000152 -0.008626 12 H -0.041026 0.372418 0.000126 0.007435 -0.008626 -0.000152 13 C -0.029569 -0.034991 0.372362 -0.028129 -0.000095 0.005510 14 H 0.001088 0.001529 -0.033742 0.003711 0.000018 -0.000209 15 H 0.001735 0.002439 -0.039885 -0.006025 -0.000001 -0.000043 16 C -0.028125 0.372354 -0.035002 -0.029564 0.005509 -0.000096 17 H 0.003713 -0.033724 0.001534 0.001087 -0.000209 0.000018 18 H -0.006035 -0.039900 0.002435 0.001738 -0.000043 -0.000001 19 C -0.000122 0.000223 0.000223 -0.000122 0.000000 0.000000 20 H -0.000064 0.000703 0.000703 -0.000063 0.000000 0.000000 21 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 22 O 0.000486 -0.000381 -0.010662 0.000582 0.000001 -0.000014 23 O 0.000583 -0.010672 -0.000381 0.000486 -0.000015 0.000001 7 8 9 10 11 12 1 C -0.017753 -0.004307 -0.022327 0.002089 0.007435 -0.041026 2 C 0.112306 -0.018280 -0.007050 0.001023 0.000126 0.372418 3 C -0.007049 0.001023 0.112279 -0.018265 0.372415 0.000126 4 C -0.022313 0.002087 -0.017724 -0.004304 -0.041024 0.007435 5 H 0.000521 0.000359 -0.000046 0.000019 -0.000152 -0.008626 6 H -0.000046 0.000019 0.000522 0.000358 -0.008626 -0.000152 7 C 4.864814 0.393100 0.487550 -0.041980 0.001179 -0.008890 8 H 0.393100 0.570502 -0.041982 -0.000318 -0.000035 -0.000751 9 C 0.487550 -0.041982 4.864821 0.393095 -0.008881 0.001180 10 H -0.041980 -0.000318 0.393095 0.570487 -0.000748 -0.000035 11 H 0.001179 -0.000035 -0.008881 -0.000748 0.644883 -0.000005 12 H -0.008890 -0.000751 0.001180 -0.000035 -0.000005 0.644879 13 C -0.014401 0.000295 -0.004399 0.000393 -0.049691 0.005246 14 H 0.000517 -0.000050 -0.010798 0.000553 -0.001261 -0.000161 15 H 0.000382 0.000004 0.001980 -0.000067 -0.000944 -0.000120 16 C -0.004415 0.000395 -0.014408 0.000296 0.005247 -0.049689 17 H -0.010775 0.000552 0.000518 -0.000050 -0.000161 -0.001265 18 H 0.001981 -0.000067 0.000382 0.000004 -0.000120 -0.000941 19 C -0.056681 0.005403 -0.056679 0.005403 -0.000030 -0.000030 20 H 0.004752 -0.000396 0.004751 -0.000396 0.000012 0.000012 21 H 0.003812 0.000071 0.003813 0.000071 0.000000 0.000000 22 O -0.039777 0.002530 0.227823 -0.035462 0.000538 -0.000013 23 O 0.227819 -0.035463 -0.039774 0.002530 -0.000013 0.000539 13 14 15 16 17 18 1 C -0.029569 0.001088 0.001735 -0.028125 0.003713 -0.006035 2 C -0.034991 0.001529 0.002439 0.372354 -0.033724 -0.039900 3 C 0.372362 -0.033742 -0.039885 -0.035002 0.001534 0.002435 4 C -0.028129 0.003711 -0.006025 -0.029564 0.001087 0.001738 5 H -0.000095 0.000018 -0.000001 0.005509 -0.000209 -0.000043 6 H 0.005510 -0.000209 -0.000043 -0.000096 0.000018 -0.000001 7 C -0.014401 0.000517 0.000382 -0.004415 -0.010775 0.001981 8 H 0.000295 -0.000050 0.000004 0.000395 0.000552 -0.000067 9 C -0.004399 -0.010798 0.001980 -0.014408 0.000518 0.000382 10 H 0.000393 0.000553 -0.000067 0.000296 -0.000050 0.000004 11 H -0.049691 -0.001261 -0.000944 0.005247 -0.000161 -0.000120 12 H 0.005246 -0.000161 -0.000120 -0.049689 -0.001265 -0.000941 13 C 4.950602 0.362153 0.385653 0.338148 -0.028226 -0.033940 14 H 0.362153 0.642354 -0.042531 -0.028223 -0.013682 0.004606 15 H 0.385653 -0.042531 0.636245 -0.033942 0.004603 -0.014116 16 C 0.338148 -0.028223 -0.033942 4.950580 0.362165 0.385657 17 H -0.028226 -0.013682 0.004603 0.362165 0.642333 -0.042525 18 H -0.033940 0.004606 -0.014116 0.385657 -0.042525 0.636235 19 C -0.000354 -0.000771 -0.000020 -0.000353 -0.000768 -0.000020 20 H 0.000443 -0.002386 0.000089 0.000439 -0.002380 0.000089 21 H 0.000060 0.000255 -0.000002 0.000060 0.000254 -0.000002 22 O -0.005151 0.013120 0.000032 0.000396 0.000136 -0.000028 23 O 0.000395 0.000136 -0.000028 -0.005136 0.013098 0.000032 19 20 21 22 23 1 C -0.000122 -0.000064 0.000006 0.000486 0.000583 2 C 0.000223 0.000703 -0.000072 -0.000381 -0.010672 3 C 0.000223 0.000703 -0.000072 -0.010662 -0.000381 4 C -0.000122 -0.000063 0.000006 0.000582 0.000486 5 H 0.000000 0.000000 0.000000 0.000001 -0.000015 6 H 0.000000 0.000000 0.000000 -0.000014 0.000001 7 C -0.056681 0.004752 0.003812 -0.039777 0.227819 8 H 0.005403 -0.000396 0.000071 0.002530 -0.035463 9 C -0.056679 0.004751 0.003813 0.227823 -0.039774 10 H 0.005403 -0.000396 0.000071 -0.035462 0.002530 11 H -0.000030 0.000012 0.000000 0.000538 -0.000013 12 H -0.000030 0.000012 0.000000 -0.000013 0.000539 13 C -0.000354 0.000443 0.000060 -0.005151 0.000395 14 H -0.000771 -0.002386 0.000255 0.013120 0.000136 15 H -0.000020 0.000089 -0.000002 0.000032 -0.000028 16 C -0.000353 0.000439 0.000060 0.000396 -0.005136 17 H -0.000768 -0.002380 0.000254 0.000136 0.013098 18 H -0.000020 0.000089 -0.000002 -0.000028 0.000032 19 C 4.546194 0.371217 0.376653 0.255529 0.255533 20 H 0.371217 0.698748 -0.074245 -0.050700 -0.050702 21 H 0.376653 -0.074245 0.650461 -0.035049 -0.035051 22 O 0.255529 -0.050700 -0.035049 8.207614 -0.042335 23 O 0.255533 -0.050702 -0.035051 -0.042335 8.207635 Mulliken charges: 1 1 C -0.065284 2 C -0.118258 3 C -0.118238 4 C -0.065289 5 H 0.072240 6 H 0.072242 7 C 0.125348 8 H 0.125307 9 C 0.125353 10 H 0.125304 11 H 0.079856 12 H 0.079868 13 C -0.192312 14 H 0.103774 15 H 0.104562 16 C -0.192291 17 H 0.103754 18 H 0.104579 19 C 0.299573 20 H 0.099373 21 H 0.108970 22 O -0.489216 23 O -0.489217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006956 2 C -0.038390 3 C -0.038382 4 C 0.006954 7 C 0.250656 9 C 0.250657 13 C 0.016024 16 C 0.016043 19 C 0.507916 22 O -0.489216 23 O -0.489217 APT charges: 1 1 C -0.389985 2 C -0.660558 3 C -0.660621 4 C -0.389971 5 H 0.557026 6 H 0.557065 7 C -0.365648 8 H 0.489893 9 C -0.365688 10 H 0.489899 11 H 0.448681 12 H 0.448617 13 C -0.789047 14 H 0.289398 15 H 0.529165 16 C -0.789160 17 H 0.289519 18 H 0.529145 19 C -0.529076 20 H 0.298576 21 H 0.636690 22 O -0.311952 23 O -0.311967 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.167041 2 C -0.211941 3 C -0.211940 4 C 0.167094 7 C 0.124245 9 C 0.124211 13 C 0.029516 16 C 0.029503 19 C 0.406190 22 O -0.311952 23 O -0.311967 Electronic spatial extent (au): = 1460.8196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3009 Y= 0.0001 Z= -0.2274 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5803 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= -2.5803 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3681 YYY= 0.0022 ZZZ= -4.4636 XYY= 4.5796 XXY= -0.0020 XXZ= 2.4207 XZZ= -4.3618 YZZ= -0.0005 YYZ= -4.5691 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7571 YYYY= -454.4608 ZZZZ= -400.8257 XXXY= 0.0013 XXXZ= -25.0865 YYYX= -0.0036 YYYZ= -0.0019 ZZZX= 1.5779 ZZZY= 0.0033 XXYY= -270.1083 XXZZ= -230.5243 YYZZ= -137.1151 XXYZ= -0.0032 YYXZ= -2.5003 ZZXY= -0.0013 N-N= 6.508692298373D+02 E-N=-2.466752619159D+03 KE= 4.958816338685D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177410 29.026241 2 O -19.177403 29.026355 3 O -10.293247 15.889055 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186752 15.890831 7 O -10.186730 15.884933 8 O -10.180609 15.883420 9 O -10.180432 15.890072 10 O -10.169522 15.876468 11 O -10.169017 15.886374 12 O -1.107425 2.299104 13 O -1.013459 2.787815 14 O -0.829600 1.403782 15 O -0.766032 1.725778 16 O -0.733959 1.479832 17 O -0.728922 1.518940 18 O -0.643853 1.896831 19 O -0.614329 1.758586 20 O -0.603902 1.462044 21 O -0.584607 1.411768 22 O -0.531906 1.336001 23 O -0.511252 1.177393 24 O -0.493638 0.993044 25 O -0.469481 1.355132 26 O -0.446215 1.569134 27 O -0.443180 1.216168 28 O -0.440895 1.502132 29 O -0.405890 1.356203 30 O -0.397288 1.211946 31 O -0.389302 1.709496 32 O -0.383897 1.292517 33 O -0.373372 1.586765 34 O -0.355404 2.365553 35 O -0.349007 1.408499 36 O -0.328273 1.781568 37 O -0.319074 1.470256 38 O -0.316853 1.391174 39 O -0.286388 1.369374 40 O -0.198400 1.279164 41 O -0.186157 1.796806 42 V -0.007625 1.480683 43 V 0.009541 1.671254 44 V 0.083592 0.941519 45 V 0.112351 0.987036 46 V 0.118040 1.786187 47 V 0.120933 1.828480 48 V 0.123100 0.999658 49 V 0.135343 1.073482 50 V 0.143717 1.562868 51 V 0.145463 1.037742 52 V 0.163164 1.617940 53 V 0.171298 1.396816 54 V 0.177260 1.369868 55 V 0.192689 1.270957 56 V 0.196990 2.347320 57 V 0.203310 1.218421 58 V 0.228649 1.304777 59 V 0.235894 1.139647 60 V 0.242047 1.407228 61 V 0.248319 1.431266 62 V 0.303165 1.679661 63 V 0.311635 1.475001 64 V 0.324704 1.763912 65 V 0.368495 2.506058 66 V 0.429407 1.911062 67 V 0.471061 1.799980 68 V 0.475080 1.839888 69 V 0.485082 1.593968 70 V 0.506036 1.998411 71 V 0.520060 2.130014 72 V 0.544546 2.494047 73 V 0.544572 1.919798 74 V 0.546486 1.917820 75 V 0.567831 2.363026 76 V 0.576829 2.179826 77 V 0.603925 2.293858 78 V 0.607722 1.954646 79 V 0.612282 1.907046 80 V 0.631361 2.376034 81 V 0.661818 2.527804 82 V 0.675160 2.540660 83 V 0.703914 2.359729 84 V 0.716057 2.416869 85 V 0.735503 2.508934 86 V 0.747980 2.574632 87 V 0.765307 2.165294 88 V 0.784033 2.361033 89 V 0.787288 2.564253 90 V 0.795423 2.382195 91 V 0.819229 2.476505 92 V 0.835219 2.290632 93 V 0.836253 2.666277 94 V 0.847624 2.529141 95 V 0.860022 2.460695 96 V 0.863662 2.556753 97 V 0.867825 2.411586 98 V 0.872102 2.752426 99 V 0.879186 2.409442 100 V 0.900828 2.602738 101 V 0.915014 2.639586 102 V 0.923428 2.492890 103 V 0.941757 2.594346 104 V 0.994751 2.296387 105 V 1.001133 2.224599 106 V 1.014209 2.834032 107 V 1.014461 2.336865 108 V 1.075738 2.982945 109 V 1.088047 2.552563 110 V 1.099644 2.725831 111 V 1.135745 3.041732 112 V 1.137816 2.581302 113 V 1.175558 2.452513 114 V 1.193870 2.504035 115 V 1.234918 2.356004 116 V 1.254126 2.494521 117 V 1.327815 2.512609 118 V 1.332597 2.666322 119 V 1.355188 2.527580 120 V 1.375411 2.508574 121 V 1.377178 2.450084 122 V 1.390793 2.814688 123 V 1.427980 2.547629 124 V 1.457485 2.580999 125 V 1.463899 2.703830 126 V 1.538648 2.649674 127 V 1.582745 2.718070 128 V 1.620095 2.782017 129 V 1.661303 2.817213 130 V 1.682040 2.687305 131 V 1.701860 2.848339 132 V 1.718922 2.803459 133 V 1.726793 2.920901 134 V 1.750939 3.005889 135 V 1.820248 3.067804 136 V 1.846685 3.167265 137 V 1.857379 3.068217 138 V 1.858560 3.127950 139 V 1.866875 3.032146 140 V 1.892405 3.101657 141 V 1.908248 3.321534 142 V 1.931071 3.281526 143 V 1.936429 3.299644 144 V 1.938513 3.524472 145 V 1.948356 3.218552 146 V 1.949795 3.419702 147 V 1.974664 3.142622 148 V 2.015208 3.249846 149 V 2.016453 3.263114 150 V 2.043397 3.220979 151 V 2.054623 3.464897 152 V 2.056469 3.319931 153 V 2.073531 3.265920 154 V 2.090777 3.273792 155 V 2.131340 3.338089 156 V 2.149392 3.282796 157 V 2.213993 3.412110 158 V 2.258456 3.421571 159 V 2.264588 3.281192 160 V 2.275274 3.505483 161 V 2.296082 3.342796 162 V 2.300636 3.667823 163 V 2.329235 3.562462 164 V 2.330136 3.621816 165 V 2.356620 3.788362 166 V 2.370266 3.507726 167 V 2.391626 3.454317 168 V 2.421446 3.518648 169 V 2.434295 3.756366 170 V 2.444337 3.691275 171 V 2.448097 3.538515 172 V 2.456385 3.674621 173 V 2.481587 3.631249 174 V 2.482413 3.607470 175 V 2.500933 3.544509 176 V 2.535328 3.701445 177 V 2.541703 3.863612 178 V 2.555646 3.714381 179 V 2.584496 3.667414 180 V 2.594460 3.901830 181 V 2.601197 3.852866 182 V 2.607163 3.711924 183 V 2.631359 3.865436 184 V 2.638872 3.980888 185 V 2.700858 3.827984 186 V 2.725907 4.019902 187 V 2.734453 3.883737 188 V 2.753811 4.054099 189 V 2.774085 4.142941 190 V 2.778552 4.124058 191 V 2.811354 4.113242 192 V 2.826044 3.961613 193 V 2.850316 4.178837 194 V 2.857829 4.577920 195 V 2.898334 4.104334 196 V 2.933179 4.205197 197 V 2.956120 4.302161 198 V 2.972562 4.224833 199 V 3.046701 4.645766 200 V 3.074098 4.513426 201 V 3.113947 4.866593 202 V 3.242751 4.741843 203 V 3.249136 4.962778 204 V 3.265667 4.934518 205 V 3.267937 4.985001 206 V 3.279850 5.143023 207 V 3.326567 5.031916 208 V 3.369769 5.092763 209 V 3.400403 5.056357 210 V 3.430329 5.091868 211 V 3.474826 5.238772 212 V 3.555947 5.205222 213 V 3.636551 5.841073 214 V 3.756705 5.671775 215 V 4.059254 10.853586 216 V 4.188983 10.068678 217 V 4.217271 10.648956 218 V 4.354610 10.265768 219 V 4.417056 9.954809 220 V 4.492103 9.942280 221 V 4.528775 10.275709 222 V 4.577992 10.238977 223 V 4.654967 10.193099 224 V 4.827650 10.589043 225 V 5.038326 11.487155 Total kinetic energy from orbitals= 4.958816338685D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 206.159 0.005 182.116 -7.884 0.003 129.080 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 -0.000006630 0.000002497 -0.000003144 2 6 0.000007646 -0.000001044 0.000000881 3 6 -0.000005447 -0.000006965 -0.000002501 4 6 0.000006473 0.000001541 0.000007743 5 1 0.000000381 0.000000215 -0.000000687 6 1 0.000001154 0.000000125 -0.000001109 7 6 -0.000014610 -0.000005312 0.000000705 8 1 0.000000044 -0.000001521 -0.000001355 9 6 0.000006580 0.000002837 -0.000003160 10 1 -0.000001777 -0.000001165 0.000001490 11 1 0.000002478 -0.000000464 -0.000002271 12 1 -0.000002488 -0.000000398 -0.000001660 13 6 -0.000000419 0.000001792 -0.000003797 14 1 0.000001048 0.000001590 0.000005776 15 1 -0.000002525 0.000000809 -0.000000693 16 6 -0.000000902 0.000000313 0.000006254 17 1 -0.000001489 -0.000001689 -0.000002853 18 1 0.000002171 -0.000000338 0.000002090 19 6 0.000002427 0.000002275 -0.000001494 20 1 0.000001641 0.000000914 -0.000002886 21 1 -0.000000247 0.000001197 -0.000000900 22 8 0.000000940 0.000003945 0.000005242 23 8 0.000003552 -0.000001153 -0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014610 RMS 0.000003531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007241 RMS 0.000001399 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 --- -0.03205 0.00087 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12332 0.12572 0.15395 0.16266 Eigenvalues --- 0.18243 0.18669 0.23210 0.24160 0.26765 Eigenvalues --- 0.27518 0.29607 0.29933 0.30741 0.32055 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35451 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41086 0.41556 0.43793 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56525 0.56515 -0.16927 0.16925 0.14473 D67 D56 D54 R13 D3 1 -0.14469 -0.11800 0.11795 -0.11512 -0.11066 RFO step: Lambda0=2.121927287D-10 Lambda=-1.51896392D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017465 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 4.36819 0.00000 0.00000 0.00032 0.00032 4.36851 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R8 4.36882 0.00000 0.00000 -0.00029 -0.00029 4.36854 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R14 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R15 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R16 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R18 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 4.42936 0.00000 0.00000 0.00131 0.00131 4.43067 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R23 4.43010 0.00000 0.00000 0.00057 0.00057 4.43067 R24 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R25 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R26 2.69257 0.00000 0.00000 -0.00001 -0.00001 2.69256 R27 2.69254 0.00000 0.00000 0.00002 0.00002 2.69256 A1 2.06722 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A3 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A4 1.72891 0.00000 0.00000 -0.00007 -0.00007 1.72884 A5 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A6 2.09799 0.00000 0.00000 0.00007 0.00007 2.09806 A7 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A8 1.63588 0.00000 0.00000 -0.00012 -0.00012 1.63576 A9 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A10 1.72881 0.00000 0.00000 0.00002 0.00002 1.72883 A11 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A12 2.09811 0.00000 0.00000 -0.00005 -0.00005 2.09806 A13 1.73990 0.00000 0.00000 -0.00013 -0.00013 1.73978 A14 1.63557 0.00000 0.00000 0.00018 0.00018 1.63575 A15 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A16 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A17 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A18 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A19 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54412 A20 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A21 1.86388 0.00000 0.00000 0.00004 0.00004 1.86392 A22 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A23 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A24 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90213 A25 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A26 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A27 1.86397 0.00000 0.00000 -0.00004 -0.00004 1.86393 A28 2.21613 0.00000 0.00000 -0.00002 -0.00002 2.21611 A29 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A30 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A31 1.91043 0.00000 0.00000 0.00007 0.00007 1.91049 A32 1.87882 0.00000 0.00000 -0.00007 -0.00007 1.87875 A33 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A34 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A35 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94953 A36 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A37 2.15505 0.00000 0.00000 -0.00012 -0.00012 2.15493 A38 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A39 1.91055 0.00000 0.00000 -0.00005 -0.00005 1.91049 A40 1.87869 0.00000 0.00000 0.00006 0.00006 1.87875 A41 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A42 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A43 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A44 2.15466 0.00000 0.00000 0.00026 0.00026 2.15493 A45 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.87362 0.00000 0.00000 0.00002 0.00002 1.87364 A51 1.05864 0.00000 0.00000 -0.00024 -0.00024 1.05840 A52 1.82271 0.00000 0.00000 -0.00006 -0.00006 1.82265 A53 1.82296 0.00000 0.00000 -0.00031 -0.00031 1.82265 A54 1.86596 0.00000 0.00000 0.00001 0.00001 1.86597 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D2 -2.99659 0.00000 0.00000 0.00007 0.00007 -2.99651 D3 0.60286 0.00000 0.00000 -0.00008 -0.00008 0.60278 D4 1.76251 0.00000 0.00000 0.00005 0.00005 1.76256 D5 -0.09629 0.00000 0.00000 0.00002 0.00002 -0.09627 D6 -2.78003 0.00000 0.00000 -0.00013 -0.00013 -2.78016 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.90149 0.00000 0.00000 -0.00011 -0.00011 2.90138 D9 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -1.25418 0.00000 0.00000 -0.00005 -0.00005 -1.25424 D12 0.98599 0.00000 0.00000 -0.00004 -0.00004 0.98595 D13 3.01940 0.00000 0.00000 -0.00005 -0.00005 3.01935 D14 0.87300 0.00000 0.00000 -0.00008 -0.00008 0.87291 D15 3.11316 0.00000 0.00000 -0.00007 -0.00007 3.11309 D16 -1.13661 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D17 2.91025 0.00000 0.00000 -0.00008 -0.00008 2.91017 D18 -1.13276 0.00000 0.00000 -0.00007 -0.00007 -1.13283 D19 0.90065 0.00000 0.00000 -0.00008 -0.00008 0.90057 D20 -0.57131 0.00000 0.00000 0.00034 0.00034 -0.57097 D21 -2.75249 0.00000 0.00000 0.00037 0.00037 -2.75212 D22 1.53383 0.00000 0.00000 0.00038 0.00038 1.53420 D23 1.22183 0.00000 0.00000 0.00019 0.00019 1.22202 D24 -0.95935 0.00000 0.00000 0.00022 0.00022 -0.95912 D25 -2.95622 0.00000 0.00000 0.00023 0.00023 -2.95598 D26 3.01231 0.00000 0.00000 0.00020 0.00020 3.01251 D27 0.83113 0.00000 0.00000 0.00023 0.00023 0.83136 D28 -1.16574 0.00000 0.00000 0.00024 0.00024 -1.16550 D29 1.13755 0.00000 0.00000 0.00014 0.00014 1.13768 D30 -1.76277 0.00000 0.00000 0.00020 0.00020 -1.76257 D31 2.99652 0.00000 0.00000 0.00000 0.00000 2.99651 D32 0.09620 0.00000 0.00000 0.00006 0.00006 0.09626 D33 -0.60270 0.00000 0.00000 -0.00007 -0.00007 -0.60277 D34 2.78017 0.00000 0.00000 0.00000 0.00000 2.78016 D35 -0.98587 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D36 1.25433 0.00000 0.00000 -0.00009 -0.00009 1.25424 D37 -3.01925 0.00000 0.00000 -0.00009 -0.00009 -3.01934 D38 -3.11304 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D39 -0.87284 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D40 1.13676 0.00000 0.00000 -0.00007 -0.00007 1.13669 D41 1.13291 0.00000 0.00000 -0.00008 -0.00008 1.13283 D42 -2.91008 0.00000 0.00000 -0.00010 -0.00010 -2.91017 D43 -0.90047 0.00000 0.00000 -0.00010 -0.00010 -0.90057 D44 2.75174 0.00000 0.00000 0.00037 0.00037 2.75211 D45 -1.53459 0.00000 0.00000 0.00038 0.00038 -1.53422 D46 0.57063 0.00000 0.00000 0.00033 0.00033 0.57096 D47 0.95887 0.00000 0.00000 0.00025 0.00025 0.95912 D48 2.95572 0.00000 0.00000 0.00026 0.00026 2.95598 D49 -1.22223 0.00000 0.00000 0.00021 0.00021 -1.22203 D50 -0.83167 0.00000 0.00000 0.00031 0.00031 -0.83137 D51 1.16518 0.00000 0.00000 0.00031 0.00031 1.16549 D52 -3.01277 0.00000 0.00000 0.00026 0.00026 -3.01251 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D55 2.00785 0.00000 0.00000 0.00001 0.00001 2.00785 D56 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D57 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D58 -2.51044 0.00000 0.00000 -0.00008 -0.00008 -2.51052 D59 -2.00786 0.00000 0.00000 0.00000 0.00000 -2.00786 D60 2.51052 0.00000 0.00000 0.00000 0.00000 2.51053 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.90937 0.00000 0.00000 -0.00015 -0.00015 -1.90952 D63 2.69599 0.00000 0.00000 -0.00010 -0.00010 2.69588 D64 0.09886 0.00000 0.00000 -0.00017 -0.00017 0.09869 D65 1.90930 0.00000 0.00000 0.00022 0.00022 1.90952 D66 -0.09889 0.00000 0.00000 0.00020 0.00020 -0.09869 D67 -2.69608 0.00000 0.00000 0.00019 0.00019 -2.69589 D68 -1.77522 0.00000 0.00000 0.00047 0.00047 -1.77475 D69 2.48914 0.00000 0.00000 0.00052 0.00052 2.48966 D70 0.41619 0.00000 0.00000 0.00053 0.00053 0.41672 D71 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00001 D72 2.16021 0.00000 0.00000 -0.00050 -0.00050 2.15971 D73 -2.08800 0.00000 0.00000 -0.00050 -0.00050 -2.08850 D74 -2.15918 0.00000 0.00000 -0.00051 -0.00051 -2.15970 D75 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00001 D76 2.03557 0.00000 0.00000 -0.00058 -0.00058 2.03498 D77 2.08902 0.00000 0.00000 -0.00051 -0.00051 2.08851 D78 -2.03439 0.00000 0.00000 -0.00058 -0.00058 -2.03497 D79 0.00059 0.00000 0.00000 -0.00058 -0.00058 0.00001 D80 -0.45050 0.00000 0.00000 -0.00029 -0.00029 -0.45079 D81 1.27173 0.00000 0.00000 -0.00066 -0.00066 1.27107 D82 1.77457 0.00000 0.00000 0.00017 0.00017 1.77474 D83 -0.41696 0.00000 0.00000 0.00023 0.00023 -0.41673 D84 -2.48988 0.00000 0.00000 0.00021 0.00021 -2.48967 D85 0.45083 0.00000 0.00000 -0.00003 -0.00003 0.45080 D86 -1.27097 0.00000 0.00000 -0.00009 -0.00009 -1.27106 D87 2.59308 0.00000 0.00000 0.00016 0.00016 2.59323 D88 -2.59308 0.00000 0.00000 -0.00015 -0.00015 -2.59323 D89 0.48059 0.00000 0.00000 0.00016 0.00016 0.48076 D90 1.57762 0.00000 0.00000 -0.00014 -0.00014 1.57747 D91 -1.57762 0.00000 0.00000 0.00015 0.00015 -1.57747 D92 -0.48060 0.00000 0.00000 -0.00016 -0.00016 -0.48075 D93 -1.92735 0.00000 0.00000 -0.00030 -0.00030 -1.92765 D94 2.24169 0.00000 0.00000 -0.00029 -0.00029 2.24140 D95 0.15825 0.00000 0.00000 -0.00030 -0.00030 0.15795 D96 1.92737 0.00000 0.00000 0.00029 0.00029 1.92765 D97 -2.24167 0.00000 0.00000 0.00028 0.00028 -2.24140 D98 -0.15824 0.00000 0.00000 0.00029 0.00029 -0.15795 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.488723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3115 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3119 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3897 -DE/DX = 0.0 ! ! R14 R(7,23) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R16 R(9,22) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3439 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.098 -DE/DX = 0.0 ! ! R23 R(17,20) 2.3443 -DE/DX = 0.0 ! ! R24 R(19,20) 1.099 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4432 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2755 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8176 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.059 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1855 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2061 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6781 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7291 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.56 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.0537 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2128 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6892 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7114 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5606 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4446 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.8176 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2744 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4753 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A21 A(2,7,23) 106.7925 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9713 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.4745 -DE/DX = 0.0 ! ! A24 A(9,7,23) 108.985 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8251 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4719 -DE/DX = 0.0 ! ! A27 A(3,9,22) 106.7975 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9748 -DE/DX = 0.0 ! ! A29 A(7,9,22) 108.9829 -DE/DX = 0.0 ! ! A30 A(10,9,22) 114.4749 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4594 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6482 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7232 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6845 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.7004 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.4753 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7253 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4663 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6408 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6985 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.3038 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6856 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.4532 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.9885 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.9008 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.9005 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8304 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3504 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.6554 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.4334 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4482 -DE/DX = 0.0 ! ! A54 A(9,22,19) 106.9116 -DE/DX = 0.0 ! ! A55 A(7,23,19) 106.9108 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1899 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6917 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.5413 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.9847 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5171 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.2841 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.2429 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.2375 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.8594 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.4928 -DE/DX = 0.0 ! ! D13 D(1,2,7,23) 172.9987 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.019 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3712 -DE/DX = 0.0 ! ! D16 D(12,2,7,23) -65.123 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.7453 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9025 -DE/DX = 0.0 ! ! D19 D(16,2,7,23) 51.6034 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.7336 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.7059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8819 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0059 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9664 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3786 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5926 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6202 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.792 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1766 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.9994 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6877 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5117 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.5322 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.2919 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.4863 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.8677 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) -172.9904 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3643 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.0103 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) 65.1316 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.911 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.735 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) -51.5931 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6629 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9257 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6949 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9391 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3505 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6512 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7602 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.6193 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0019 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) 115.0411 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1195 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) -143.8375 -DE/DX = 0.0 ! ! D59 D(23,7,9,3) -115.0419 -DE/DX = 0.0 ! ! D60 D(23,7,9,10) 143.8424 -DE/DX = 0.0 ! ! D61 D(23,7,9,22) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,23,19) -109.3988 -DE/DX = 0.0 ! ! D63 D(8,7,23,19) 154.4687 -DE/DX = 0.0 ! ! D64 D(9,7,23,19) 5.6644 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) 109.3947 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) -5.6661 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) -154.4741 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.7127 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.6174 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 23.846 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0247 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7708 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6337 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7121 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.034 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.6294 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.692 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5619 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0336 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -25.8119 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.8649 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.6751 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -23.8901 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.6598 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 25.8305 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.8215 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.5723 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.5727 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) 27.5358 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) 90.3908 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) -90.3912 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) -27.5362 -DE/DX = 0.0 ! ! D93 D(20,19,22,9) -110.4291 -DE/DX = 0.0 ! ! D94 D(21,19,22,9) 128.4393 -DE/DX = 0.0 ! ! D95 D(23,19,22,9) 9.0672 -DE/DX = 0.0 ! ! D96 D(20,19,23,7) 110.4301 -DE/DX = 0.0 ! ! D97 D(21,19,23,7) -128.4385 -DE/DX = 0.0 ! ! D98 D(22,19,23,7) -9.0664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269350 0.356037 0.000000 2 6 0 -0.350296 -0.304301 0.801791 3 6 0 -0.350683 2.423770 0.801408 4 6 0 -1.269562 1.762919 -0.000178 5 1 0 -1.812315 -0.184895 -0.771527 6 1 0 -1.812734 2.303493 -0.771810 7 6 0 1.596680 0.364742 -0.249357 8 1 0 1.341717 -0.283022 -1.070897 9 6 0 1.596662 1.754432 -0.249606 10 1 0 1.341639 2.401948 -1.071326 11 1 0 -0.246378 3.503308 0.710103 12 1 0 -0.245664 -1.383837 0.710853 13 6 0 0.053762 1.838841 2.138985 14 1 0 1.027052 2.243648 2.434790 15 1 0 -0.659573 2.202017 2.890485 16 6 0 0.053650 0.281150 2.139293 17 1 0 1.026724 -0.123649 2.435841 18 1 0 -0.660184 -0.081608 2.890525 19 6 0 3.242807 1.059818 1.140589 20 1 0 3.038777 1.060010 2.220508 21 1 0 4.326568 1.059785 0.963317 22 8 0 2.654099 2.207668 0.535572 23 8 0 2.654099 -0.088235 0.535993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386930 0.000000 3 C 2.400359 2.728071 0.000000 4 C 1.406882 2.400334 1.386940 0.000000 5 H 1.087507 2.151066 3.378702 2.164149 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311546 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485842 3.169727 9 C 3.198724 3.022327 2.311882 2.877069 3.956579 10 H 3.485793 3.700675 2.524195 2.893801 4.090118 11 H 3.384676 3.810130 1.088402 2.140177 4.272029 12 H 2.140188 1.088400 3.810131 3.384672 2.467652 13 C 2.919690 2.558204 1.514870 2.516539 4.006099 14 H 3.842491 3.325029 2.144419 3.381509 4.923443 15 H 3.483443 3.277182 2.123401 2.986775 4.520674 16 C 2.516448 1.514872 2.558172 2.919566 3.488825 17 H 3.381623 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706996 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919173 3.919455 4.897684 5.833966 21 H 5.721673 4.874411 4.874766 5.721835 6.499600 22 O 4.371364 3.925207 3.024249 3.984965 5.232754 23 O 3.984736 3.023859 3.925472 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492584 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475522 2.715954 2.628361 12 H 4.272049 2.715467 2.627966 3.763692 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283719 3.325569 4.332772 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892441 4.443058 16 C 4.005968 2.844921 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263830 3.210657 20 H 5.834156 2.943344 3.939174 2.943362 3.939194 21 H 6.499885 3.066912 3.853634 3.066937 3.853696 22 O 4.655215 2.265088 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214100 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216689 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182363 17 H 4.213523 2.486489 2.210463 2.367297 2.908440 18 H 4.216290 2.572663 2.182351 2.908827 2.283625 19 C 4.281399 4.280836 3.431280 2.825948 4.426661 20 H 4.363860 4.363370 3.086023 2.343918 3.928211 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181495 4.619335 3.077128 2.501121 4.065227 23 O 4.619769 3.180847 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094841 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826534 4.427016 0.000000 20 H 3.086131 2.344307 3.928680 1.099024 0.000000 21 H 4.499669 3.802343 5.466681 1.098164 1.799704 22 O 3.611887 3.419709 4.665947 1.424845 2.074634 23 O 3.077231 2.501805 4.065506 1.424830 2.074617 21 22 23 21 H 0.000000 22 O 2.073102 0.000000 23 O 2.073091 2.295903 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 0.703684 -0.722938 2 6 0 1.191189 1.364022 0.078853 3 6 0 1.191576 -1.364049 0.078470 4 6 0 2.110455 -0.703198 -0.723116 5 1 0 2.653208 1.244616 -1.494465 6 1 0 2.653627 -1.243772 -1.494748 7 6 0 -0.755787 0.694979 -0.972295 8 1 0 -0.500824 1.342743 -1.793835 9 6 0 -0.755769 -0.694711 -0.972544 10 1 0 -0.500746 -1.342227 -1.794264 11 1 0 1.087271 -2.443587 -0.012835 12 1 0 1.086557 2.443558 -0.012085 13 6 0 0.787131 -0.779120 1.416047 14 1 0 -0.186159 -1.183927 1.711852 15 1 0 1.500466 -1.142296 2.167547 16 6 0 0.787243 0.778571 1.416355 17 1 0 -0.185831 1.183370 1.712903 18 1 0 1.501077 1.141329 2.167587 19 6 0 -2.401914 -0.000098 0.417651 20 1 0 -2.197884 -0.000289 1.497570 21 1 0 -3.485675 -0.000065 0.240379 22 8 0 -1.813206 -1.147947 -0.187366 23 8 0 -1.813206 1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115918 1.0147453 0.9503107 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d,p)|C9H12O2|SSH214|19 -Mar-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C, -1.26934984,0.35603715,0.|C,-0.35029584,-0.30430085,0.801791|C,-0.3506 8284,2.42377015,0.801408|C,-1.26956184,1.76291915,-0.000178|H,-1.81231 484,-0.18489485,-0.771527|H,-1.81273384,2.30349315,-0.77181|C,1.596680 16,0.36474215,-0.249357|H,1.34171716,-0.28302185,-1.070897|C,1.5966621 6,1.75443215,-0.249606|H,1.34163916,2.40194815,-1.071326|H,-0.24637784 ,3.50330815,0.710103|H,-0.24566384,-1.38383685,0.710853|C,0.05376216,1 .83884115,2.138985|H,1.02705216,2.24364815,2.43479|H,-0.65957284,2.202 01715,2.890485|C,0.05365016,0.28115015,2.139293|H,1.02672416,-0.123648 85,2.435841|H,-0.66018384,-0.08160785,2.890525|C,3.24280716,1.05981815 ,1.140589|H,3.03877716,1.06001015,2.220508|H,4.32656816,1.05978515,0.9 63317|O,2.65409916,2.20766815,0.535572|O,2.65409916,-0.08823485,0.5359 93||Version=EM64W-G09RevD.01|State=1-A|HF=-500.506565|RMSD=4.724e-009| RMSF=3.531e-006|Dipole=0.1183668,-0.0000452,-0.0894603|Polar=0.,0.,0., 0.,0.,0.|Quadrupole=-1.1398744,-1.3511109,2.4909853,-0.0000769,1.91836 47,0.000764|PG=C01 [X(C9H12O2)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 16 minutes 41.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 16:38:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\sundayjmolex2_exots.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.26934984,0.35603715,0. C,0,-0.35029584,-0.30430085,0.801791 C,0,-0.35068284,2.42377015,0.801408 C,0,-1.26956184,1.76291915,-0.000178 H,0,-1.81231484,-0.18489485,-0.771527 H,0,-1.81273384,2.30349315,-0.77181 C,0,1.59668016,0.36474215,-0.249357 H,0,1.34171716,-0.28302185,-1.070897 C,0,1.59666216,1.75443215,-0.249606 H,0,1.34163916,2.40194815,-1.071326 H,0,-0.24637784,3.50330815,0.710103 H,0,-0.24566384,-1.38383685,0.710853 C,0,0.05376216,1.83884115,2.138985 H,0,1.02705216,2.24364815,2.43479 H,0,-0.65957284,2.20201715,2.890485 C,0,0.05365016,0.28115015,2.139293 H,0,1.02672416,-0.12364885,2.435841 H,0,-0.66018384,-0.08160785,2.890525 C,0,3.24280716,1.05981815,1.140589 H,0,3.03877716,1.06001015,2.220508 H,0,4.32656816,1.05978515,0.963317 O,0,2.65409916,2.20766815,0.535572 O,0,2.65409916,-0.08823485,0.535993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3115 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3869 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3119 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(7,23) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.3439 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.3443 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4248 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2755 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8176 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.059 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1855 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2061 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6781 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7291 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.56 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.0537 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1835 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2128 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6892 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7114 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5606 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4446 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.8176 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2744 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4753 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8284 calculate D2E/DX2 analytically ! ! A21 A(2,7,23) 106.7925 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9713 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 114.4745 calculate D2E/DX2 analytically ! ! A24 A(9,7,23) 108.985 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8251 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4719 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 106.7975 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9748 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 108.9829 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 114.4749 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4594 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6482 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7232 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6845 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.7004 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.3048 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 123.4753 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7253 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4663 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6408 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6985 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.3038 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6856 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 123.4532 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 109.9885 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.9008 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.9005 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8302 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8304 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3504 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 60.6554 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 104.4334 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 104.4482 calculate D2E/DX2 analytically ! ! A54 A(9,22,19) 106.9116 calculate D2E/DX2 analytically ! ! A55 A(7,23,19) 106.9108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6917 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.5413 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.9847 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5171 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.2841 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.2429 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.2375 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0033 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.8594 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.4928 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,23) 172.9987 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.019 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.3712 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,23) -65.123 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.7453 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9025 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,23) 51.6034 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.7336 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.7059 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8819 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0059 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9664 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3786 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5926 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6202 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.792 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1766 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.9994 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6877 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5117 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.5322 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.2919 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.4863 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.8677 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) -172.9904 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.3643 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.0103 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) 65.1316 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.911 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.735 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) -51.5931 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.6629 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9257 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6949 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9391 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3505 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0289 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6512 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7602 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.6193 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) 115.0411 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1195 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0038 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) -143.8375 calculate D2E/DX2 analytically ! ! D59 D(23,7,9,3) -115.0419 calculate D2E/DX2 analytically ! ! D60 D(23,7,9,10) 143.8424 calculate D2E/DX2 analytically ! ! D61 D(23,7,9,22) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,23,19) -109.3988 calculate D2E/DX2 analytically ! ! D63 D(8,7,23,19) 154.4687 calculate D2E/DX2 analytically ! ! D64 D(9,7,23,19) 5.6644 calculate D2E/DX2 analytically ! ! D65 D(3,9,22,19) 109.3947 calculate D2E/DX2 analytically ! ! D66 D(7,9,22,19) -5.6661 calculate D2E/DX2 analytically ! ! D67 D(10,9,22,19) -154.4741 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -101.7127 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 142.6174 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 23.846 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0247 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7708 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6337 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7121 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.034 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.6294 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.692 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5619 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0336 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -25.8119 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 72.8649 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 101.6751 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -23.8901 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -142.6598 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 25.8305 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -72.8215 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.5723 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.5727 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) 27.5358 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) 90.3908 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) -90.3912 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) -27.5362 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,9) -110.4291 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,9) 128.4393 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,9) 9.0672 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,7) 110.4301 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,7) -128.4385 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,7) -9.0664 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 -1.269350 0.356037 0.000000 2 6 0 -0.350296 -0.304301 0.801791 3 6 0 -0.350683 2.423770 0.801408 4 6 0 -1.269562 1.762919 -0.000178 5 1 0 -1.812315 -0.184895 -0.771527 6 1 0 -1.812734 2.303493 -0.771810 7 6 0 1.596680 0.364742 -0.249357 8 1 0 1.341717 -0.283022 -1.070897 9 6 0 1.596662 1.754432 -0.249606 10 1 0 1.341639 2.401948 -1.071326 11 1 0 -0.246378 3.503308 0.710103 12 1 0 -0.245664 -1.383837 0.710853 13 6 0 0.053762 1.838841 2.138985 14 1 0 1.027052 2.243648 2.434790 15 1 0 -0.659573 2.202017 2.890485 16 6 0 0.053650 0.281150 2.139293 17 1 0 1.026724 -0.123649 2.435841 18 1 0 -0.660184 -0.081608 2.890525 19 6 0 3.242807 1.059818 1.140589 20 1 0 3.038777 1.060010 2.220508 21 1 0 4.326568 1.059785 0.963317 22 8 0 2.654099 2.207668 0.535572 23 8 0 2.654099 -0.088235 0.535993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386930 0.000000 3 C 2.400359 2.728071 0.000000 4 C 1.406882 2.400334 1.386940 0.000000 5 H 1.087507 2.151066 3.378702 2.164149 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311546 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485842 3.169727 9 C 3.198724 3.022327 2.311882 2.877069 3.956579 10 H 3.485793 3.700675 2.524195 2.893801 4.090118 11 H 3.384676 3.810130 1.088402 2.140177 4.272029 12 H 2.140188 1.088400 3.810131 3.384672 2.467652 13 C 2.919690 2.558204 1.514870 2.516539 4.006099 14 H 3.842491 3.325029 2.144419 3.381509 4.923443 15 H 3.483443 3.277182 2.123401 2.986775 4.520674 16 C 2.516448 1.514872 2.558172 2.919566 3.488825 17 H 3.381623 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706996 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919173 3.919455 4.897684 5.833966 21 H 5.721673 4.874411 4.874766 5.721835 6.499600 22 O 4.371364 3.925207 3.024249 3.984965 5.232754 23 O 3.984736 3.023859 3.925472 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492584 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475522 2.715954 2.628361 12 H 4.272049 2.715467 2.627966 3.763692 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283719 3.325569 4.332772 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892441 4.443058 16 C 4.005968 2.844921 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263830 3.210657 20 H 5.834156 2.943344 3.939174 2.943362 3.939194 21 H 6.499885 3.066912 3.853634 3.066937 3.853696 22 O 4.655215 2.265088 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214100 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216689 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182363 17 H 4.213523 2.486489 2.210463 2.367297 2.908440 18 H 4.216290 2.572663 2.182351 2.908827 2.283625 19 C 4.281399 4.280836 3.431280 2.825948 4.426661 20 H 4.363860 4.363370 3.086023 2.343918 3.928211 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181495 4.619335 3.077128 2.501121 4.065227 23 O 4.619769 3.180847 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094841 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826534 4.427016 0.000000 20 H 3.086131 2.344307 3.928680 1.099024 0.000000 21 H 4.499669 3.802343 5.466681 1.098164 1.799704 22 O 3.611887 3.419709 4.665947 1.424845 2.074634 23 O 3.077231 2.501805 4.065506 1.424830 2.074617 21 22 23 21 H 0.000000 22 O 2.073102 0.000000 23 O 2.073091 2.295903 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 0.703684 -0.722938 2 6 0 1.191189 1.364022 0.078853 3 6 0 1.191576 -1.364049 0.078470 4 6 0 2.110455 -0.703198 -0.723116 5 1 0 2.653208 1.244616 -1.494465 6 1 0 2.653627 -1.243772 -1.494748 7 6 0 -0.755787 0.694979 -0.972295 8 1 0 -0.500824 1.342743 -1.793835 9 6 0 -0.755769 -0.694711 -0.972544 10 1 0 -0.500746 -1.342227 -1.794264 11 1 0 1.087271 -2.443587 -0.012835 12 1 0 1.086557 2.443558 -0.012085 13 6 0 0.787131 -0.779120 1.416047 14 1 0 -0.186159 -1.183927 1.711852 15 1 0 1.500466 -1.142296 2.167547 16 6 0 0.787243 0.778571 1.416355 17 1 0 -0.185831 1.183370 1.712903 18 1 0 1.501077 1.141329 2.167587 19 6 0 -2.401914 -0.000098 0.417651 20 1 0 -2.197884 -0.000289 1.497570 21 1 0 -3.485675 -0.000065 0.240379 22 8 0 -1.813206 -1.147947 -0.187366 23 8 0 -1.813206 1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115918 1.0147453 0.9503107 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987781306257 1.329770364019 -1.366155199783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.987781306257 1.329770364019 -1.366155199783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.987781306257 1.329770364019 -1.366155199783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987781306257 1.329770364019 -1.366155199783 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.251020758276 2.577628079381 0.149010206029 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 2.251020758276 2.577628079381 0.149010206029 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 2.251020758276 2.577628079381 0.149010206029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.251020758276 2.577628079381 0.149010206029 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.251752853393 -2.577678981577 0.148286440920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.251752853393 -2.577678981577 0.148286440920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.251752853393 -2.577678981577 0.148286440920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.251752853393 -2.577678981577 0.148286440920 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.988182325860 -1.328851317207 -1.366491571035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.988182325860 -1.328851317207 -1.366491571035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.988182325860 -1.328851317207 -1.366491571035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.988182325860 -1.328851317207 -1.366491571035 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.013836303102 2.351983854005 -2.824129933910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.013836303102 2.351983854005 -2.824129933910 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 5.013836303102 2.351983854005 -2.824129933910 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 5.014628801707 -2.350387978236 -2.824664726406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 5.014628801707 -2.350387978236 -2.824664726406 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 5.014628801707 -2.350387978236 -2.824664726406 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -1.428230479916 1.313319487934 -1.837371639101 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 24 SP 3 bf 72 - 75 -1.428230479916 1.313319487934 -1.837371639101 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 25 SP 1 bf 76 - 79 -1.428230479916 1.313319487934 -1.837371639101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -1.428230479916 1.313319487934 -1.837371639101 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -0.946420418991 2.537416118744 -3.389857246312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -0.946420418991 2.537416118744 -3.389857246312 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -0.946420418991 2.537416118744 -3.389857246312 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 30 S 6 bf 91 - 91 -1.428196072043 -1.312814021670 -1.837842180908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 31 SP 3 bf 92 - 95 -1.428196072043 -1.312814021670 -1.837842180908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 32 SP 1 bf 96 - 99 -1.428196072043 -1.312814021670 -1.837842180908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 33 D 1 bf 100 - 105 -1.428196072043 -1.312814021670 -1.837842180908 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.946272261433 -2.536441856248 -3.390667938823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.946272261433 -2.536441856248 -3.390667938823 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.946272261433 -2.536441856248 -3.390667938823 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.054645274239 -4.617710181102 -0.024255003643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.054645274239 -4.617710181102 -0.024255003643 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.054645274239 -4.617710181102 -0.024255003643 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 2.053294628404 4.617655440397 -0.022837709043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 2.053294628404 4.617655440397 -0.022837709043 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 2.053294628404 4.617655440397 -0.022837709043 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 1.487462402245 -1.472323478713 2.675940652567 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 44 SP 3 bf 122 - 125 1.487462402245 -1.472323478713 2.675940652567 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 45 SP 1 bf 126 - 129 1.487462402245 -1.472323478713 2.675940652567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 1.487462402245 -1.472323478713 2.675940652567 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -0.351789031211 -2.237298120493 3.234931091306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 -0.351789031211 -2.237298120493 3.234931091306 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -0.351789031211 -2.237298120493 3.234931091306 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 2.835470295900 -2.158626455122 4.096069841431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 2.835470295900 -2.158626455122 4.096069841431 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 2.835470295900 -2.158626455122 4.096069841431 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 1.487673611282 1.471285910980 2.676522688216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 1.487673611282 1.471285910980 2.676522688216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 1.487673611282 1.471285910980 2.676522688216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 1.487673611282 1.471285910980 2.676522688216 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -0.351169870168 2.236244884802 3.236917193471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -0.351169870168 2.236244884802 3.236917193471 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -0.351169870168 2.236244884802 3.236917193471 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 2.836624273089 2.156799385262 4.096145430476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 2.836624273089 2.156799385262 4.096145430476 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 2.836624273089 2.156799385262 4.096145430476 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 63 S 6 bf 171 - 171 -4.538959493398 -0.000184258893 0.789245640399 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 C19 Shell 64 SP 3 bf 172 - 175 -4.538959493398 -0.000184258893 0.789245640399 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 C19 Shell 65 SP 1 bf 176 - 179 -4.538959493398 -0.000184258893 0.789245640399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 66 D 1 bf 180 - 185 -4.538959493398 -0.000184258893 0.789245640399 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.153398670451 -0.000547028641 2.829996796099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.153398670451 -0.000547028641 2.829996796099 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.153398670451 -0.000547028641 2.829996796099 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -6.586970976910 -0.000122204261 0.454250109370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -6.586970976910 -0.000122204261 0.454250109370 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -6.586970976910 -0.000122204261 0.454250109370 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.426462276714 -2.169306234125 -0.354070795341 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 74 SP 3 bf 197 - 200 -3.426462276714 -2.169306234125 -0.354070795341 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 75 SP 1 bf 201 - 204 -3.426462276714 -2.169306234125 -0.354070795341 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.426462276714 -2.169306234125 -0.354070795341 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.426462925662 2.169321663546 -0.353275220639 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.426462925662 2.169321663546 -0.353275220639 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.426462925662 2.169321663546 -0.353275220639 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.426462925662 2.169321663546 -0.353275220639 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8692298373 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\sundayjmolex2_exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.506565043 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-12 2.46D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.63D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44089 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31163 0.32470 0.36849 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13575 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33260 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58274 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94836 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32924 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48159 2.48241 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55565 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24914 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05925 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00075 -0.00094 0.00015 0.00048 0.00095 7 3PX -0.00032 0.00036 -0.00024 0.00000 -0.00049 8 3PY -0.00026 -0.00002 -0.00028 0.00021 -0.00030 9 3PZ 0.00022 -0.00017 0.00019 -0.00005 0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 14 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00023 17 2S 0.00008 -0.00013 0.00012 -0.00041 0.00086 18 2PX -0.00001 -0.00002 -0.00004 0.00011 -0.00008 19 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00013 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00075 0.00089 -0.00081 0.00147 -0.00368 22 3PX 0.00007 0.00013 0.00024 -0.00098 0.00080 23 3PY 0.00036 -0.00033 0.00070 -0.00040 0.00142 24 3PZ -0.00012 -0.00023 -0.00042 0.00006 0.00003 25 4XX -0.00001 0.00003 0.00005 -0.00005 0.00014 26 4YY 0.00001 -0.00002 0.00006 -0.00025 0.00033 27 4ZZ 0.00001 -0.00001 0.00004 -0.00013 0.00021 28 4XY 0.00000 -0.00001 -0.00002 0.00006 -0.00008 29 4XZ 0.00001 -0.00001 0.00003 0.00010 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00006 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00024 32 2S -0.00015 -0.00002 0.00012 -0.00040 -0.00087 33 2PX -0.00001 -0.00002 -0.00004 0.00011 0.00008 34 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00117 -0.00001 -0.00081 0.00143 0.00369 37 3PX 0.00006 0.00014 0.00024 -0.00097 -0.00081 38 3PY 0.00049 -0.00006 -0.00070 0.00039 0.00142 39 3PZ -0.00010 -0.00024 -0.00042 0.00006 -0.00003 40 4XX 0.00002 0.00001 0.00005 -0.00005 -0.00014 41 4YY -0.00002 -0.00001 0.00006 -0.00024 -0.00033 42 4ZZ -0.00001 0.00000 0.00004 -0.00013 -0.00021 43 4XY 0.00001 0.00001 0.00002 -0.00006 -0.00008 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00013 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 47 2S 0.00011 0.00001 -0.00006 -0.00011 -0.00008 48 2PX -0.00001 0.00000 0.00002 0.00006 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00120 -0.00003 0.00015 0.00049 -0.00095 52 3PX 0.00048 -0.00002 -0.00024 0.00000 0.00049 53 3PY -0.00016 0.00021 0.00028 -0.00021 -0.00031 54 3PZ -0.00027 0.00006 0.00019 -0.00005 -0.00053 55 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00004 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00006 57 4ZZ 0.00004 0.00002 -0.00003 -0.00008 -0.00006 58 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00002 59 4XZ 0.00002 0.00000 -0.00001 0.00001 0.00000 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00001 62 2S 0.00009 -0.00003 0.00013 -0.00020 0.00025 63 3PX 0.00001 -0.00001 0.00001 0.00000 0.00001 64 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00002 66 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 67 2S -0.00008 0.00005 0.00013 -0.00019 -0.00026 68 3PX -0.00002 0.00000 0.00001 0.00000 -0.00001 69 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 70 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 71 7 C 1S -0.00001 0.00001 -0.00012 0.70549 -0.69893 72 2S -0.00004 0.00030 -0.00039 0.03477 -0.03542 73 2PX 0.00012 -0.00023 -0.00006 -0.00041 0.00034 74 2PY -0.00004 0.00016 0.00015 0.00026 0.00007 75 2PZ -0.00009 0.00017 0.00001 0.00060 -0.00063 76 3S 0.00099 -0.00200 0.00093 -0.00728 0.01934 77 3PX -0.00077 0.00085 -0.00068 -0.00005 -0.00012 78 3PY 0.00018 -0.00063 -0.00057 -0.00038 -0.00515 79 3PZ 0.00073 -0.00070 0.00082 -0.00091 0.00273 80 4XX -0.00007 0.00010 0.00007 -0.00639 0.00604 81 4YY -0.00015 0.00007 -0.00003 -0.00643 0.00574 82 4ZZ -0.00007 0.00006 -0.00002 -0.00631 0.00593 83 4XY -0.00001 -0.00008 0.00004 -0.00008 -0.00004 84 4XZ 0.00005 -0.00007 -0.00018 -0.00020 0.00020 85 4YZ 0.00002 0.00006 -0.00001 -0.00011 0.00009 86 8 H 1S 0.00003 0.00010 0.00006 -0.00030 0.00019 87 2S 0.00012 0.00005 0.00039 0.00131 -0.00055 88 3PX 0.00002 0.00001 0.00003 0.00005 -0.00010 89 3PY -0.00003 0.00004 0.00000 0.00006 0.00000 90 3PZ 0.00003 -0.00002 -0.00001 -0.00007 0.00019 91 9 C 1S 0.00001 0.00000 -0.00012 0.69858 0.70584 92 2S 0.00026 0.00016 -0.00039 0.03442 0.03576 93 2PX -0.00026 -0.00005 -0.00006 -0.00040 -0.00035 94 2PY -0.00015 -0.00007 -0.00015 -0.00026 0.00007 95 2PZ 0.00019 0.00004 0.00001 0.00059 0.00064 96 3S -0.00217 -0.00052 0.00092 -0.00709 -0.01941 97 3PX 0.00115 -0.00004 -0.00068 -0.00005 0.00012 98 3PY 0.00060 0.00026 0.00057 0.00044 -0.00514 99 3PZ -0.00100 0.00011 0.00082 -0.00088 -0.00274 100 4XX 0.00013 0.00001 0.00007 -0.00633 -0.00610 101 4YY 0.00014 -0.00007 -0.00003 -0.00638 -0.00580 102 4ZZ 0.00009 -0.00001 -0.00002 -0.00625 -0.00599 103 4XY 0.00005 0.00005 -0.00004 0.00008 -0.00004 104 4XZ -0.00008 -0.00001 -0.00018 -0.00020 -0.00021 105 4YZ -0.00003 -0.00005 0.00001 0.00011 0.00009 106 10 H 1S 0.00006 0.00009 0.00006 -0.00030 -0.00019 107 2S -0.00004 0.00012 0.00039 0.00130 0.00057 108 3PX -0.00001 0.00002 0.00003 0.00005 0.00010 109 3PY -0.00005 0.00000 0.00000 -0.00006 0.00000 110 3PZ -0.00003 0.00001 -0.00001 -0.00007 -0.00019 111 11 H 1S -0.00001 0.00000 -0.00003 -0.00004 -0.00003 112 2S 0.00010 -0.00002 -0.00027 -0.00003 0.00004 113 3PX -0.00001 -0.00001 -0.00003 0.00007 0.00009 114 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 115 3PZ 0.00001 0.00001 0.00002 0.00000 0.00002 116 12 H 1S 0.00000 -0.00001 -0.00003 -0.00004 0.00003 117 2S -0.00008 0.00007 -0.00027 -0.00003 -0.00005 118 3PX 0.00000 -0.00002 -0.00003 0.00007 -0.00009 119 3PY 0.00000 0.00000 0.00002 -0.00005 0.00004 120 3PZ 0.00001 0.00002 0.00002 0.00000 -0.00002 121 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00015 122 2S -0.00001 -0.00006 -0.00005 -0.00011 -0.00029 123 2PX -0.00003 0.00001 0.00006 0.00010 0.00014 124 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00003 125 2PZ -0.00002 -0.00001 -0.00001 0.00019 0.00026 126 3S -0.00017 0.00048 0.00055 -0.00030 0.00035 127 3PX -0.00012 -0.00009 -0.00002 -0.00058 -0.00150 128 3PY -0.00023 0.00001 -0.00001 0.00022 0.00093 129 3PZ 0.00046 -0.00013 -0.00045 -0.00029 -0.00066 130 4XX 0.00005 -0.00001 -0.00006 -0.00007 -0.00015 131 4YY 0.00000 -0.00001 -0.00003 -0.00011 -0.00012 132 4ZZ -0.00001 -0.00002 0.00000 -0.00014 -0.00020 133 4XY 0.00001 0.00000 0.00002 0.00003 -0.00004 134 4XZ 0.00003 0.00000 -0.00004 -0.00003 -0.00005 135 4YZ 0.00000 0.00000 0.00002 0.00006 -0.00001 136 14 H 1S 0.00008 -0.00001 -0.00007 -0.00005 -0.00019 137 2S -0.00045 -0.00016 0.00013 -0.00030 -0.00025 138 3PX -0.00003 0.00000 0.00001 0.00002 0.00003 139 3PY -0.00001 0.00000 0.00001 -0.00004 -0.00001 140 3PZ 0.00001 0.00002 -0.00002 0.00005 0.00004 141 15 H 1S -0.00004 -0.00001 0.00002 0.00009 0.00017 142 2S -0.00013 0.00003 0.00014 0.00056 0.00094 143 3PX 0.00002 0.00000 -0.00002 -0.00004 -0.00005 144 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 145 3PZ 0.00000 0.00000 -0.00001 -0.00006 -0.00008 146 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00015 147 2S -0.00004 -0.00004 -0.00005 -0.00011 0.00029 148 2PX 0.00003 -0.00002 0.00006 0.00011 -0.00014 149 2PY 0.00001 0.00001 0.00004 0.00004 0.00003 150 2PZ 0.00001 -0.00002 -0.00001 0.00019 -0.00025 151 3S 0.00048 0.00017 0.00055 -0.00030 -0.00035 152 3PX 0.00001 -0.00015 -0.00002 -0.00060 0.00150 153 3PY -0.00015 0.00017 0.00001 -0.00023 0.00092 154 3PZ -0.00040 0.00027 -0.00045 -0.00030 0.00065 155 4XX -0.00004 0.00003 -0.00006 -0.00008 0.00015 156 4YY -0.00001 -0.00001 -0.00003 -0.00011 0.00011 157 4ZZ -0.00002 -0.00002 0.00000 -0.00014 0.00020 158 4XY 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 159 4XZ -0.00002 0.00002 -0.00004 -0.00003 0.00005 160 4YZ 0.00000 0.00000 -0.00002 -0.00006 -0.00001 161 17 H 1S -0.00006 0.00006 -0.00007 -0.00005 0.00019 162 2S 0.00017 -0.00045 0.00013 -0.00030 0.00025 163 3PX 0.00002 -0.00003 0.00001 0.00002 -0.00003 164 3PY 0.00000 0.00001 -0.00001 0.00004 -0.00001 165 3PZ 0.00001 0.00002 -0.00002 0.00005 -0.00004 166 18 H 1S 0.00002 -0.00003 0.00002 0.00009 -0.00017 167 2S 0.00011 -0.00008 0.00014 0.00057 -0.00094 168 3PX -0.00002 0.00002 -0.00002 -0.00004 0.00005 169 3PY 0.00000 0.00000 -0.00001 -0.00003 0.00001 170 3PZ 0.00000 0.00000 -0.00001 -0.00006 0.00008 171 19 C 1S 0.00001 0.00002 0.99305 0.00001 0.00000 172 2S 0.00013 0.00029 0.04854 -0.00062 0.00000 173 2PX 0.00006 0.00013 0.00075 0.00007 0.00000 174 2PY -0.00038 0.00018 0.00000 0.00000 0.00009 175 2PZ -0.00008 -0.00017 -0.00066 -0.00010 0.00000 176 3S -0.00117 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71 7 C 1S -0.04644 -0.00084 -0.01420 -0.01068 0.03488 72 2S -0.23195 0.07390 0.15757 0.17188 -0.28934 73 2PX -0.35489 0.02805 0.07542 0.04270 -0.09021 74 2PY 0.37081 -0.00706 0.11225 0.01216 -0.20395 75 2PZ 0.14362 -0.01104 -0.18126 -0.05428 0.31251 76 3S 2.75474 -0.14723 0.06483 -0.01670 -0.33068 77 3PX -0.62540 -0.10998 0.10727 0.00334 -0.09776 78 3PY -0.49529 0.03343 0.10229 0.08402 -0.16054 79 3PZ 1.07423 0.00317 -0.16738 -0.09833 0.18295 80 4XX 0.30527 -0.02427 -0.14367 -0.09541 0.20650 81 4YY -0.48869 0.00744 0.04537 -0.03016 0.02602 82 4ZZ 0.26361 -0.03560 0.03683 -0.01025 -0.14963 83 4XY -0.20001 0.00813 0.03861 0.01489 -0.12468 84 4XZ -0.52381 0.01697 0.00049 0.01120 0.11369 85 4YZ 0.19235 -0.00924 -0.16841 -0.06144 0.33616 86 8 H 1S -0.03254 0.02224 -0.20332 -0.06834 0.40742 87 2S 0.12075 -0.00471 -0.22528 -0.08345 0.36403 88 3PX -0.08221 0.02326 0.09916 0.06079 -0.14782 89 3PY 0.26074 -0.01792 0.19199 0.06215 -0.42493 90 3PZ 0.02841 -0.02078 -0.28228 -0.08068 0.51292 91 9 C 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0.00000 -0.00005 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 4YY 0.00287 207 4ZZ -0.00009 0.00079 208 4XY 0.00000 0.00000 0.00161 209 4XZ 0.00000 0.00000 0.00000 0.00047 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00027 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07571 212 2S -0.04156 0.50225 213 2PX 0.00000 0.00000 0.64756 214 2PY 0.00000 0.00000 0.00000 0.66546 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.71580 216 3S -0.04135 0.45531 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.20457 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.23301 220 4XX -0.00050 -0.00175 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00482 0.00000 0.00000 0.00000 222 4ZZ -0.00046 -0.00318 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76184 217 3PX 0.00000 0.26771 218 3PY 0.00000 0.00000 0.27135 219 3PZ 0.00000 0.00000 0.00000 0.31039 220 4XX -0.00309 0.00000 0.00000 0.00000 0.00104 221 4YY -0.01274 0.00000 0.00000 0.00000 -0.00012 222 4ZZ -0.00465 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00287 222 4ZZ -0.00009 0.00079 223 4XY 0.00000 0.00000 0.00161 224 4XZ 0.00000 0.00000 0.00000 0.00047 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70686 3 2PX 0.64843 4 2PY 0.74715 5 2PZ 0.68007 6 3S 0.49462 7 3PX 0.31228 8 3PY 0.19411 9 3PZ 0.29452 10 4XX -0.01448 11 4YY -0.00121 12 4ZZ -0.01163 13 4XY 0.00853 14 4XZ 0.00465 15 4YZ 0.00943 16 2 C 1S 1.99270 17 2S 0.70447 18 2PX 0.61291 19 2PY 0.72136 20 2PZ 0.68173 21 3S 0.60238 22 3PX 0.32120 23 3PY 0.23183 24 3PZ 0.25506 25 4XX -0.01531 26 4YY -0.00188 27 4ZZ -0.00541 28 4XY 0.00405 29 4XZ 0.00669 30 4YZ 0.00647 31 3 C 1S 1.99270 32 2S 0.70447 33 2PX 0.61289 34 2PY 0.72138 35 2PZ 0.68172 36 3S 0.60235 37 3PX 0.32123 38 3PY 0.23181 39 3PZ 0.25507 40 4XX -0.01531 41 4YY -0.00188 42 4ZZ -0.00541 43 4XY 0.00405 44 4XZ 0.00669 45 4YZ 0.00647 46 4 C 1S 1.99196 47 2S 0.70687 48 2PX 0.64842 49 2PY 0.74716 50 2PZ 0.68005 51 3S 0.49462 52 3PX 0.31231 53 3PY 0.19408 54 3PZ 0.29453 55 4XX -0.01448 56 4YY -0.00121 57 4ZZ -0.01163 58 4XY 0.00853 59 4XZ 0.00465 60 4YZ 0.00942 61 5 H 1S 0.53781 62 2S 0.37695 63 3PX 0.00400 64 3PY 0.00352 65 3PZ 0.00548 66 6 H 1S 0.53781 67 2S 0.37695 68 3PX 0.00400 69 3PY 0.00352 70 3PZ 0.00548 71 7 C 1S 1.99225 72 2S 0.70624 73 2PX 0.59264 74 2PY 0.75504 75 2PZ 0.65110 76 3S 0.48420 77 3PX 0.24699 78 3PY 0.16557 79 3PZ 0.26046 80 4XX -0.00806 81 4YY 0.00068 82 4ZZ -0.00738 83 4XY 0.01101 84 4XZ 0.01078 85 4YZ 0.01312 86 8 H 1S 0.53483 87 2S 0.32639 88 3PX 0.00302 89 3PY 0.00433 90 3PZ 0.00614 91 9 C 1S 1.99225 92 2S 0.70624 93 2PX 0.59265 94 2PY 0.75500 95 2PZ 0.65113 96 3S 0.48419 97 3PX 0.24701 98 3PY 0.16556 99 3PZ 0.26047 100 4XX -0.00806 101 4YY 0.00068 102 4ZZ -0.00738 103 4XY 0.01101 104 4XZ 0.01078 105 4YZ 0.01312 106 10 H 1S 0.53482 107 2S 0.32639 108 3PX 0.00302 109 3PY 0.00433 110 3PZ 0.00614 111 11 H 1S 0.53825 112 2S 0.36912 113 3PX 0.00261 114 3PY 0.00787 115 3PZ 0.00230 116 12 H 1S 0.53825 117 2S 0.36911 118 3PX 0.00261 119 3PY 0.00787 120 3PZ 0.00230 121 13 C 1S 1.99229 122 2S 0.68594 123 2PX 0.72128 124 2PY 0.68397 125 2PZ 0.69442 126 3S 0.57701 127 3PX 0.31307 128 3PY 0.25479 129 3PZ 0.26658 130 4XX -0.00909 131 4YY -0.00422 132 4ZZ -0.00639 133 4XY 0.00658 134 4XZ 0.00884 135 4YZ 0.00725 136 14 H 1S 0.53585 137 2S 0.34826 138 3PX 0.00651 139 3PY 0.00291 140 3PZ 0.00270 141 15 H 1S 0.53368 142 2S 0.34968 143 3PX 0.00455 144 3PY 0.00279 145 3PZ 0.00473 146 16 C 1S 1.99229 147 2S 0.68594 148 2PX 0.72127 149 2PY 0.68397 150 2PZ 0.69442 151 3S 0.57700 152 3PX 0.31306 153 3PY 0.25478 154 3PZ 0.26659 155 4XX -0.00909 156 4YY -0.00422 157 4ZZ -0.00640 158 4XY 0.00657 159 4XZ 0.00885 160 4YZ 0.00725 161 17 H 1S 0.53585 162 2S 0.34829 163 3PX 0.00650 164 3PY 0.00291 165 3PZ 0.00270 166 18 H 1S 0.53368 167 2S 0.34967 168 3PX 0.00455 169 3PY 0.00279 170 3PZ 0.00473 171 19 C 1S 1.99198 172 2S 0.71728 173 2PX 0.72544 174 2PY 0.52979 175 2PZ 0.72026 176 3S 0.42460 177 3PX 0.22917 178 3PY 0.09160 179 3PZ 0.22085 180 4XX 0.00128 181 4YY 0.00328 182 4ZZ 0.00110 183 4XY 0.01767 184 4XZ 0.00682 185 4YZ 0.01932 186 20 H 1S 0.54544 187 2S 0.34424 188 3PX 0.00208 189 3PY 0.00122 190 3PZ 0.00765 191 21 H 1S 0.54470 192 2S 0.33548 193 3PX 0.00783 194 3PY 0.00102 195 3PZ 0.00199 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93668 199 2PY 0.96340 200 2PZ 1.01155 201 3S 1.01593 202 3PX 0.52455 203 3PY 0.56229 204 3PZ 0.57279 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93668 214 2PY 0.96336 215 2PZ 1.01159 216 3S 1.01593 217 3PX 0.52455 218 3PY 0.56225 219 3PZ 0.57282 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861690 0.546139 -0.048941 0.511653 0.376962 -0.050026 2 C 0.546139 4.971146 -0.023911 -0.048941 -0.050187 0.005962 3 C -0.048941 -0.023911 4.971081 0.546189 0.005961 -0.050184 4 C 0.511653 -0.048941 0.546189 4.861588 -0.050023 0.376959 5 H 0.376962 -0.050187 0.005961 -0.050023 0.655783 -0.007978 6 H -0.050026 0.005962 -0.050184 0.376959 -0.007978 0.655784 7 C -0.017753 0.112306 -0.007049 -0.022313 0.000521 -0.000046 8 H -0.004307 -0.018280 0.001023 0.002087 0.000359 0.000019 9 C -0.022327 -0.007050 0.112279 -0.017724 -0.000046 0.000522 10 H 0.002089 0.001023 -0.018265 -0.004304 0.000019 0.000358 11 H 0.007435 0.000126 0.372415 -0.041024 -0.000152 -0.008626 12 H -0.041026 0.372418 0.000126 0.007435 -0.008626 -0.000152 13 C -0.029569 -0.034991 0.372362 -0.028129 -0.000095 0.005510 14 H 0.001088 0.001529 -0.033742 0.003711 0.000018 -0.000209 15 H 0.001735 0.002439 -0.039885 -0.006025 -0.000001 -0.000043 16 C -0.028125 0.372354 -0.035002 -0.029564 0.005509 -0.000096 17 H 0.003713 -0.033724 0.001534 0.001087 -0.000209 0.000018 18 H -0.006035 -0.039900 0.002435 0.001738 -0.000043 -0.000001 19 C -0.000122 0.000223 0.000223 -0.000122 0.000000 0.000000 20 H -0.000064 0.000703 0.000703 -0.000063 0.000000 0.000000 21 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 22 O 0.000486 -0.000381 -0.010662 0.000582 0.000001 -0.000014 23 O 0.000583 -0.010672 -0.000381 0.000486 -0.000015 0.000001 7 8 9 10 11 12 1 C -0.017753 -0.004307 -0.022327 0.002089 0.007435 -0.041026 2 C 0.112306 -0.018280 -0.007050 0.001023 0.000126 0.372418 3 C -0.007049 0.001023 0.112279 -0.018265 0.372415 0.000126 4 C -0.022313 0.002087 -0.017724 -0.004304 -0.041024 0.007435 5 H 0.000521 0.000359 -0.000046 0.000019 -0.000152 -0.008626 6 H -0.000046 0.000019 0.000522 0.000358 -0.008626 -0.000152 7 C 4.864815 0.393100 0.487550 -0.041980 0.001179 -0.008890 8 H 0.393100 0.570502 -0.041982 -0.000318 -0.000035 -0.000751 9 C 0.487550 -0.041982 4.864820 0.393095 -0.008881 0.001180 10 H -0.041980 -0.000318 0.393095 0.570487 -0.000748 -0.000035 11 H 0.001179 -0.000035 -0.008881 -0.000748 0.644883 -0.000005 12 H -0.008890 -0.000751 0.001180 -0.000035 -0.000005 0.644879 13 C -0.014401 0.000295 -0.004399 0.000393 -0.049691 0.005246 14 H 0.000517 -0.000050 -0.010798 0.000553 -0.001261 -0.000161 15 H 0.000382 0.000004 0.001980 -0.000067 -0.000944 -0.000120 16 C -0.004415 0.000395 -0.014408 0.000296 0.005247 -0.049689 17 H -0.010775 0.000552 0.000518 -0.000050 -0.000161 -0.001265 18 H 0.001981 -0.000067 0.000382 0.000004 -0.000120 -0.000941 19 C -0.056681 0.005403 -0.056679 0.005403 -0.000030 -0.000030 20 H 0.004752 -0.000396 0.004751 -0.000396 0.000012 0.000012 21 H 0.003812 0.000071 0.003813 0.000071 0.000000 0.000000 22 O -0.039777 0.002530 0.227823 -0.035462 0.000538 -0.000013 23 O 0.227818 -0.035463 -0.039774 0.002530 -0.000013 0.000539 13 14 15 16 17 18 1 C -0.029569 0.001088 0.001735 -0.028125 0.003713 -0.006035 2 C -0.034991 0.001529 0.002439 0.372354 -0.033724 -0.039900 3 C 0.372362 -0.033742 -0.039885 -0.035002 0.001534 0.002435 4 C -0.028129 0.003711 -0.006025 -0.029564 0.001087 0.001738 5 H -0.000095 0.000018 -0.000001 0.005509 -0.000209 -0.000043 6 H 0.005510 -0.000209 -0.000043 -0.000096 0.000018 -0.000001 7 C -0.014401 0.000517 0.000382 -0.004415 -0.010775 0.001981 8 H 0.000295 -0.000050 0.000004 0.000395 0.000552 -0.000067 9 C -0.004399 -0.010798 0.001980 -0.014408 0.000518 0.000382 10 H 0.000393 0.000553 -0.000067 0.000296 -0.000050 0.000004 11 H -0.049691 -0.001261 -0.000944 0.005247 -0.000161 -0.000120 12 H 0.005246 -0.000161 -0.000120 -0.049689 -0.001265 -0.000941 13 C 4.950601 0.362153 0.385653 0.338148 -0.028226 -0.033940 14 H 0.362153 0.642354 -0.042531 -0.028223 -0.013682 0.004606 15 H 0.385653 -0.042531 0.636245 -0.033942 0.004603 -0.014116 16 C 0.338148 -0.028223 -0.033942 4.950580 0.362165 0.385657 17 H -0.028226 -0.013682 0.004603 0.362165 0.642333 -0.042525 18 H -0.033940 0.004606 -0.014116 0.385657 -0.042525 0.636235 19 C -0.000354 -0.000771 -0.000020 -0.000353 -0.000768 -0.000020 20 H 0.000443 -0.002386 0.000089 0.000439 -0.002380 0.000089 21 H 0.000060 0.000255 -0.000002 0.000060 0.000254 -0.000002 22 O -0.005151 0.013120 0.000032 0.000396 0.000136 -0.000028 23 O 0.000395 0.000136 -0.000028 -0.005136 0.013098 0.000032 19 20 21 22 23 1 C -0.000122 -0.000064 0.000006 0.000486 0.000583 2 C 0.000223 0.000703 -0.000072 -0.000381 -0.010672 3 C 0.000223 0.000703 -0.000072 -0.010662 -0.000381 4 C -0.000122 -0.000063 0.000006 0.000582 0.000486 5 H 0.000000 0.000000 0.000000 0.000001 -0.000015 6 H 0.000000 0.000000 0.000000 -0.000014 0.000001 7 C -0.056681 0.004752 0.003812 -0.039777 0.227818 8 H 0.005403 -0.000396 0.000071 0.002530 -0.035463 9 C -0.056679 0.004751 0.003813 0.227823 -0.039774 10 H 0.005403 -0.000396 0.000071 -0.035462 0.002530 11 H -0.000030 0.000012 0.000000 0.000538 -0.000013 12 H -0.000030 0.000012 0.000000 -0.000013 0.000539 13 C -0.000354 0.000443 0.000060 -0.005151 0.000395 14 H -0.000771 -0.002386 0.000255 0.013120 0.000136 15 H -0.000020 0.000089 -0.000002 0.000032 -0.000028 16 C -0.000353 0.000439 0.000060 0.000396 -0.005136 17 H -0.000768 -0.002380 0.000254 0.000136 0.013098 18 H -0.000020 0.000089 -0.000002 -0.000028 0.000032 19 C 4.546194 0.371217 0.376653 0.255529 0.255533 20 H 0.371217 0.698748 -0.074245 -0.050700 -0.050702 21 H 0.376653 -0.074245 0.650461 -0.035049 -0.035051 22 O 0.255529 -0.050700 -0.035049 8.207614 -0.042335 23 O 0.255533 -0.050702 -0.035051 -0.042335 8.207635 Mulliken charges: 1 1 C -0.065284 2 C -0.118259 3 C -0.118237 4 C -0.065289 5 H 0.072240 6 H 0.072242 7 C 0.125348 8 H 0.125307 9 C 0.125354 10 H 0.125304 11 H 0.079856 12 H 0.079868 13 C -0.192312 14 H 0.103774 15 H 0.104562 16 C -0.192291 17 H 0.103754 18 H 0.104579 19 C 0.299573 20 H 0.099373 21 H 0.108970 22 O -0.489215 23 O -0.489218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006956 2 C -0.038391 3 C -0.038381 4 C 0.006954 7 C 0.250655 9 C 0.250657 13 C 0.016024 16 C 0.016042 19 C 0.507916 22 O -0.489215 23 O -0.489218 APT charges: 1 1 C -0.101201 2 C 0.121151 3 C 0.121076 4 C -0.101061 5 H 0.003831 6 H 0.003830 7 C 0.343626 8 H 0.009962 9 C 0.343647 10 H 0.009967 11 H -0.025335 12 H -0.025320 13 C 0.066256 14 H -0.019693 15 H -0.040484 16 C 0.066275 17 H -0.019714 18 H -0.040485 19 C 0.781605 20 H -0.067904 21 H -0.076011 22 O -0.677055 23 O -0.676963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097370 2 C 0.095830 3 C 0.095741 4 C -0.097231 7 C 0.353588 9 C 0.353615 13 C 0.006080 16 C 0.006076 19 C 0.637690 22 O -0.677055 23 O -0.676963 Electronic spatial extent (au): = 1460.8196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3009 Y= 0.0001 Z= -0.2274 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5803 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= -2.5803 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3681 YYY= 0.0022 ZZZ= -4.4636 XYY= 4.5796 XXY= -0.0020 XXZ= 2.4207 XZZ= -4.3618 YZZ= -0.0005 YYZ= -4.5691 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7571 YYYY= -454.4608 ZZZZ= -400.8257 XXXY= 0.0013 XXXZ= -25.0865 YYYX= -0.0036 YYYZ= -0.0019 ZZZX= 1.5779 ZZZY= 0.0033 XXYY= -270.1083 XXZZ= -230.5243 YYZZ= -137.1151 XXYZ= -0.0032 YYXZ= -2.5003 ZZXY= -0.0013 N-N= 6.508692298373D+02 E-N=-2.466752616000D+03 KE= 4.958816329749D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177410 29.026238 2 O -19.177403 29.026358 3 O -10.293247 15.889055 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186752 15.890827 7 O -10.186729 15.884937 8 O -10.180608 15.883420 9 O -10.180432 15.890072 10 O -10.169522 15.876468 11 O -10.169017 15.886374 12 O -1.107425 2.299104 13 O -1.013459 2.787815 14 O -0.829600 1.403782 15 O -0.766032 1.725778 16 O -0.733959 1.479832 17 O -0.728922 1.518940 18 O -0.643853 1.896831 19 O -0.614329 1.758586 20 O -0.603902 1.462044 21 O -0.584606 1.411768 22 O -0.531906 1.336001 23 O -0.511252 1.177394 24 O -0.493638 0.993044 25 O -0.469481 1.355132 26 O -0.446215 1.569134 27 O -0.443180 1.216172 28 O -0.440895 1.502128 29 O -0.405890 1.356203 30 O -0.397288 1.211947 31 O -0.389302 1.709497 32 O -0.383897 1.292516 33 O -0.373372 1.586766 34 O -0.355404 2.365553 35 O -0.349007 1.408499 36 O -0.328273 1.781569 37 O -0.319074 1.470256 38 O -0.316853 1.391174 39 O -0.286388 1.369373 40 O -0.198400 1.279164 41 O -0.186157 1.796805 42 V -0.007625 1.480682 43 V 0.009541 1.671254 44 V 0.083592 0.941519 45 V 0.112351 0.987036 46 V 0.118040 1.786189 47 V 0.120933 1.828478 48 V 0.123100 0.999658 49 V 0.135343 1.073482 50 V 0.143717 1.562868 51 V 0.145463 1.037742 52 V 0.163164 1.617940 53 V 0.171298 1.396817 54 V 0.177260 1.369868 55 V 0.192689 1.270957 56 V 0.196990 2.347320 57 V 0.203310 1.218421 58 V 0.228649 1.304777 59 V 0.235894 1.139647 60 V 0.242048 1.407228 61 V 0.248319 1.431266 62 V 0.303165 1.679661 63 V 0.311635 1.475000 64 V 0.324704 1.763912 65 V 0.368495 2.506058 66 V 0.429407 1.911062 67 V 0.471061 1.799980 68 V 0.475080 1.839888 69 V 0.485082 1.593968 70 V 0.506036 1.998411 71 V 0.520060 2.130014 72 V 0.544546 2.493999 73 V 0.544572 1.919845 74 V 0.546486 1.917820 75 V 0.567831 2.363026 76 V 0.576829 2.179826 77 V 0.603925 2.293858 78 V 0.607722 1.954646 79 V 0.612283 1.907046 80 V 0.631361 2.376034 81 V 0.661818 2.527804 82 V 0.675160 2.540660 83 V 0.703914 2.359729 84 V 0.716057 2.416869 85 V 0.735503 2.508934 86 V 0.747980 2.574632 87 V 0.765307 2.165294 88 V 0.784033 2.361034 89 V 0.787288 2.564253 90 V 0.795423 2.382195 91 V 0.819229 2.476505 92 V 0.835219 2.290632 93 V 0.836253 2.666277 94 V 0.847624 2.529141 95 V 0.860022 2.460695 96 V 0.863662 2.556754 97 V 0.867825 2.411586 98 V 0.872102 2.752426 99 V 0.879186 2.409442 100 V 0.900828 2.602738 101 V 0.915015 2.639586 102 V 0.923428 2.492890 103 V 0.941757 2.594346 104 V 0.994751 2.296387 105 V 1.001133 2.224599 106 V 1.014209 2.834032 107 V 1.014461 2.336865 108 V 1.075738 2.982945 109 V 1.088047 2.552564 110 V 1.099644 2.725831 111 V 1.135745 3.041732 112 V 1.137816 2.581302 113 V 1.175558 2.452513 114 V 1.193870 2.504035 115 V 1.234918 2.356004 116 V 1.254126 2.494521 117 V 1.327815 2.512609 118 V 1.332597 2.666322 119 V 1.355188 2.527580 120 V 1.375411 2.508574 121 V 1.377178 2.450084 122 V 1.390793 2.814688 123 V 1.427980 2.547629 124 V 1.457485 2.580999 125 V 1.463899 2.703830 126 V 1.538648 2.649674 127 V 1.582745 2.718070 128 V 1.620095 2.782017 129 V 1.661303 2.817213 130 V 1.682040 2.687305 131 V 1.701860 2.848339 132 V 1.718922 2.803459 133 V 1.726793 2.920901 134 V 1.750939 3.005889 135 V 1.820248 3.067804 136 V 1.846685 3.167265 137 V 1.857379 3.068217 138 V 1.858560 3.127950 139 V 1.866875 3.032145 140 V 1.892405 3.101657 141 V 1.908248 3.321534 142 V 1.931071 3.281526 143 V 1.936429 3.299646 144 V 1.938513 3.524470 145 V 1.948356 3.218552 146 V 1.949795 3.419702 147 V 1.974664 3.142622 148 V 2.015208 3.249846 149 V 2.016453 3.263114 150 V 2.043397 3.220979 151 V 2.054623 3.464897 152 V 2.056469 3.319931 153 V 2.073531 3.265920 154 V 2.090777 3.273792 155 V 2.131340 3.338089 156 V 2.149392 3.282796 157 V 2.213993 3.412110 158 V 2.258456 3.421571 159 V 2.264588 3.281193 160 V 2.275274 3.505483 161 V 2.296082 3.342796 162 V 2.300636 3.667823 163 V 2.329235 3.562462 164 V 2.330136 3.621816 165 V 2.356620 3.788362 166 V 2.370266 3.507726 167 V 2.391626 3.454317 168 V 2.421446 3.518648 169 V 2.434295 3.756366 170 V 2.444337 3.691275 171 V 2.448097 3.538515 172 V 2.456385 3.674621 173 V 2.481587 3.631249 174 V 2.482413 3.607470 175 V 2.500933 3.544509 176 V 2.535328 3.701445 177 V 2.541703 3.863612 178 V 2.555646 3.714381 179 V 2.584496 3.667414 180 V 2.594460 3.901830 181 V 2.601197 3.852866 182 V 2.607163 3.711924 183 V 2.631359 3.865436 184 V 2.638872 3.980888 185 V 2.700858 3.827984 186 V 2.725907 4.019902 187 V 2.734453 3.883737 188 V 2.753811 4.054099 189 V 2.774085 4.142941 190 V 2.778552 4.124057 191 V 2.811354 4.113242 192 V 2.826044 3.961613 193 V 2.850316 4.178837 194 V 2.857829 4.577920 195 V 2.898334 4.104334 196 V 2.933179 4.205197 197 V 2.956120 4.302161 198 V 2.972562 4.224833 199 V 3.046701 4.645767 200 V 3.074098 4.513426 201 V 3.113947 4.866593 202 V 3.242751 4.741843 203 V 3.249136 4.962778 204 V 3.265667 4.934518 205 V 3.267937 4.985001 206 V 3.279850 5.143023 207 V 3.326567 5.031916 208 V 3.369769 5.092763 209 V 3.400403 5.056357 210 V 3.430329 5.091868 211 V 3.474826 5.238772 212 V 3.555947 5.205222 213 V 3.636551 5.841073 214 V 3.756705 5.671775 215 V 4.059254 10.853586 216 V 4.188983 10.068678 217 V 4.217271 10.648956 218 V 4.354610 10.265768 219 V 4.417056 9.954809 220 V 4.492103 9.942280 221 V 4.528775 10.275709 222 V 4.577992 10.238977 223 V 4.654967 10.193099 224 V 4.827650 10.589043 225 V 5.038326 11.487155 Total kinetic energy from orbitals= 4.958816329749D+02 Exact polarizability: 122.000 0.001 97.332 -6.359 -0.001 86.881 Approx polarizability: 206.159 0.006 182.116 -7.884 0.003 129.080 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 --- -530.8369 -6.6066 -0.0001 0.0004 0.0008 0.9960 Low frequencies --- 12.5656 99.4987 123.4524 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6474630 4.9887824 9.0867084 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 -- -530.8369 99.4941 123.4491 Red. masses -- 6.9483 4.2785 2.4457 Frc consts -- 1.1536 0.0250 0.0220 IR Inten -- 0.4243 0.0079 10.1956 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 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -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 0.00 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.00 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.15 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.15 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.08 0.15 0.02 0.02 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.07 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.05 0.01 0.02 16 6 0.00 0.00 -0.02 0.08 0.15 -0.02 0.02 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.07 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.05 -0.01 0.02 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 20 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 23 8 -0.03 0.02 0.03 -0.03 -0.08 0.16 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.6713 174.5686 202.8348 Red. masses -- 4.5363 4.1085 1.8502 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5835 0.0374 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 -0.16 0.00 -0.13 0.06 -0.03 0.06 6 1 -0.16 0.05 -0.15 -0.16 0.00 -0.13 -0.06 -0.03 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.05 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.05 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.22 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.31 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.22 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.31 0.00 0.02 -0.42 0.21 0.10 19 6 0.00 0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 20 1 0.00 0.21 0.00 -0.28 0.00 -0.13 0.00 -0.05 0.00 21 1 0.00 -0.06 0.00 -0.16 0.00 -0.25 0.00 0.05 0.00 22 8 0.08 -0.02 0.18 -0.12 0.00 -0.10 -0.04 0.01 -0.05 23 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.10 0.04 0.01 0.05 7 8 9 A A A Frequencies -- 245.1069 279.5485 370.6060 Red. masses -- 6.9581 4.5366 3.0121 Frc consts -- 0.2463 0.2089 0.2438 IR Inten -- 0.3908 0.2715 0.6282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.05 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.05 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 0.14 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.14 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.01 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 -0.01 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.05 0.00 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 508.0237 539.5095 593.4822 Red. masses -- 4.7307 3.9856 3.8638 Frc consts -- 0.7194 0.6835 0.8018 IR Inten -- 6.1492 0.9447 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 2 6 -0.11 -0.05 -0.01 0.02 0.03 -0.14 0.10 0.03 -0.01 3 6 0.11 -0.05 0.01 -0.02 0.03 0.14 -0.10 0.04 0.01 4 6 -0.13 -0.05 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.30 0.03 0.37 0.46 0.05 0.11 -0.17 -0.04 -0.33 6 1 -0.30 0.03 -0.37 -0.46 0.05 -0.11 0.17 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.14 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.12 -0.05 -0.03 -0.14 0.16 -0.01 -0.06 0.04 14 1 -0.01 0.11 -0.18 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.11 0.06 -0.09 -0.08 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.12 0.05 0.03 -0.14 -0.16 0.01 -0.06 -0.04 17 1 0.01 0.11 0.18 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.11 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 23 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.1471 707.7698 745.3464 Red. masses -- 5.3914 1.2407 5.5094 Frc consts -- 1.1251 0.3662 1.8033 IR Inten -- 0.8538 29.5874 2.0125 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 0.02 0.05 0.01 0.01 0.01 0.00 3 6 -0.02 -0.31 -0.02 0.02 -0.05 0.01 0.01 -0.01 0.00 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 1 -0.04 -0.21 0.07 0.31 0.03 0.24 -0.28 -0.07 -0.23 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.28 0.07 -0.23 7 6 0.05 -0.02 0.08 0.01 0.02 -0.03 0.09 -0.02 -0.08 8 1 0.21 0.00 0.15 -0.27 -0.06 -0.20 -0.13 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.08 10 1 0.20 0.00 0.14 -0.27 0.06 -0.20 -0.13 -0.22 0.04 11 1 -0.05 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.03 -0.13 12 1 -0.05 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.03 -0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.01 -0.03 0.04 -0.08 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.01 -0.03 -0.04 -0.08 18 1 0.14 -0.12 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 19 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.12 0.00 0.12 20 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.35 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 779.3129 811.9154 832.3561 Red. masses -- 1.2026 1.8209 1.4499 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2636 0.0097 19.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.09 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 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.09 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.22 -0.13 0.00 -0.16 0.14 0.04 0.18 6 1 0.22 -0.09 0.22 0.13 0.00 0.16 -0.14 0.04 -0.18 7 6 -0.01 -0.02 -0.01 -0.08 -0.08 0.02 -0.08 -0.05 0.04 8 1 0.36 0.21 0.31 0.19 0.06 0.23 0.36 0.21 0.41 9 6 -0.01 0.02 -0.01 0.08 -0.08 -0.02 0.08 -0.05 -0.04 10 1 0.36 -0.21 0.32 -0.19 0.06 -0.23 -0.36 0.21 -0.41 11 1 0.07 0.03 0.08 0.47 -0.14 0.25 -0.18 0.05 -0.11 12 1 0.07 -0.03 0.08 -0.47 -0.14 -0.25 0.18 0.05 0.11 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.06 15 1 0.16 0.12 -0.15 0.06 0.03 -0.10 -0.07 0.02 0.16 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.02 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.06 18 1 0.16 -0.12 -0.15 -0.06 0.03 0.10 0.07 0.01 -0.16 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.02 0.00 20 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.08 0.00 22 8 0.01 0.04 0.00 0.04 0.05 -0.03 -0.01 0.01 0.01 23 8 0.01 -0.04 0.00 -0.04 0.05 0.03 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 837.2356 851.7640 874.7530 Red. masses -- 2.0577 1.5300 3.3621 Frc consts -- 0.8498 0.6540 1.5158 IR Inten -- 0.0191 0.2195 18.2314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.07 0.04 0.02 -0.06 0.06 0.00 -0.04 0.01 3 6 -0.03 0.07 0.04 0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.04 0.01 0.01 0.04 -0.04 0.02 -0.03 5 1 0.00 0.02 0.11 -0.27 0.01 -0.14 -0.14 0.01 -0.11 6 1 0.00 -0.02 0.11 -0.27 -0.01 -0.14 0.14 0.01 0.11 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.18 -0.08 8 1 0.06 0.05 0.06 -0.19 -0.12 -0.17 0.34 0.38 0.18 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.18 0.08 10 1 0.06 -0.05 0.06 -0.19 0.12 -0.17 -0.34 0.38 -0.18 11 1 -0.02 0.06 0.21 0.13 0.04 0.20 0.23 -0.07 0.10 12 1 -0.02 -0.06 0.21 0.13 -0.04 0.20 -0.23 -0.07 -0.10 13 6 0.11 0.13 -0.09 -0.04 0.07 -0.09 -0.02 0.01 0.01 14 1 -0.09 0.41 -0.35 0.13 -0.15 0.15 -0.01 0.04 0.06 15 1 -0.22 -0.18 0.07 0.21 0.31 -0.21 0.01 0.03 -0.01 16 6 0.11 -0.13 -0.09 -0.04 -0.07 -0.09 0.02 0.01 -0.01 17 1 -0.09 -0.41 -0.35 0.13 0.15 0.15 0.01 0.04 -0.06 18 1 -0.22 0.18 0.07 0.21 -0.31 -0.21 -0.01 0.03 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 921.8777 946.4430 959.9841 Red. masses -- 2.2158 3.2338 1.2930 Frc consts -- 1.1095 1.7067 0.7021 IR Inten -- 0.4058 51.3255 1.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.01 0.01 0.03 0.03 -0.03 0.04 2 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 -0.01 -0.06 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 0.01 -0.06 4 6 -0.04 -0.04 0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 5 1 0.21 -0.24 -0.07 -0.20 0.04 -0.10 -0.24 -0.10 -0.20 6 1 -0.21 -0.24 0.07 0.20 0.04 0.09 -0.25 0.10 -0.20 7 6 -0.03 0.00 0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 8 1 0.01 0.10 0.11 -0.40 0.21 0.07 0.12 0.20 0.15 9 6 0.03 0.00 -0.01 0.04 0.02 -0.03 0.00 -0.03 -0.03 10 1 -0.01 0.10 -0.11 0.40 0.21 -0.07 0.12 -0.20 0.15 11 1 0.05 0.11 0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 12 1 -0.05 0.11 -0.25 0.04 -0.03 0.07 0.50 0.07 0.16 13 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 16 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 -0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 19 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 20 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 21 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 22 8 -0.01 -0.03 0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 23 8 0.01 -0.03 -0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 961.9241 1005.3628 1010.8869 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1759 1.0323 IR Inten -- 10.6065 19.2173 7.5930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.01 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 0.52 0.13 0.33 0.09 0.01 0.03 -0.16 -0.03 -0.28 6 1 -0.52 0.13 -0.33 0.09 -0.01 0.03 0.16 -0.03 0.28 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.06 0.04 0.00 0.15 0.25 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.06 0.04 0.00 0.15 -0.25 -0.08 -0.08 0.01 -0.05 11 1 0.11 -0.11 -0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 12 1 -0.11 -0.11 0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 13 6 -0.02 0.04 -0.07 -0.01 0.02 0.00 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.07 -0.13 0.04 0.12 0.00 0.02 0.05 -0.06 16 6 0.02 0.04 0.07 -0.01 -0.02 0.00 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.07 0.13 0.04 -0.12 0.00 -0.01 0.05 0.06 19 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.00 0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 21 1 0.00 0.05 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1019.5498 1046.9836 1067.8759 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6789 1.2959 1.3561 IR Inten -- 5.2836 5.5826 94.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.06 0.03 0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.05 0.13 -0.03 0.07 -0.04 0.05 0.03 0.00 0.04 3 6 -0.05 -0.13 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.04 4 6 0.11 -0.10 -0.06 -0.03 0.02 0.06 -0.01 0.03 0.00 5 1 -0.03 0.06 -0.21 0.01 0.01 -0.08 0.06 -0.08 0.02 6 1 -0.03 -0.06 -0.21 -0.01 0.01 0.08 0.05 0.08 0.02 7 6 -0.01 0.03 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 8 1 0.00 0.13 0.09 0.05 0.00 -0.03 -0.29 0.50 0.16 9 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 10 1 0.00 -0.13 0.09 -0.05 0.00 0.03 -0.29 -0.50 0.16 11 1 -0.14 -0.16 0.32 0.13 -0.07 0.06 -0.14 0.03 -0.08 12 1 -0.14 0.16 0.32 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 13 6 -0.03 0.15 0.06 0.17 0.02 0.01 0.01 -0.02 -0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.07 15 1 -0.04 0.17 0.07 -0.26 -0.05 0.37 0.00 0.12 0.05 16 6 -0.03 -0.15 0.06 -0.17 0.02 -0.01 0.01 0.02 -0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.07 18 1 -0.04 -0.17 0.07 0.26 -0.05 -0.37 0.00 -0.12 0.05 19 6 0.04 0.00 -0.03 0.00 0.01 0.00 0.12 0.00 -0.13 20 1 0.02 0.00 -0.03 0.00 -0.05 0.00 0.09 0.00 -0.11 21 1 0.04 0.00 -0.04 0.00 -0.02 0.00 0.12 0.00 -0.11 22 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.00 0.06 23 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.07 0.00 0.06 31 32 33 A A A Frequencies -- 1092.6454 1107.5030 1152.1279 Red. masses -- 3.2118 1.6988 1.4847 Frc consts -- 2.2592 1.2276 1.1612 IR Inten -- 0.6368 0.6552 6.7048 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 -0.01 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 -0.14 0.46 0.10 0.01 -0.02 -0.01 6 1 0.01 0.01 0.02 -0.14 -0.46 0.10 0.01 0.02 -0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 8 1 -0.58 -0.11 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 10 1 0.58 -0.11 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 11 1 0.04 -0.02 0.01 -0.11 -0.03 0.31 -0.02 0.00 0.02 12 1 -0.04 -0.02 -0.01 -0.11 0.03 0.31 -0.02 0.00 0.02 13 6 0.03 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.04 -0.08 0.01 -0.15 -0.11 0.01 -0.03 -0.02 15 1 -0.04 -0.01 0.07 0.03 -0.25 -0.12 -0.01 0.03 0.02 16 6 -0.03 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.04 0.08 0.01 0.15 -0.11 0.01 0.03 -0.02 18 1 0.04 -0.01 -0.07 0.03 0.25 -0.12 -0.01 -0.03 0.02 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 20 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 21 1 0.00 0.17 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 23 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1178.5373 1179.0325 1201.8015 Red. masses -- 1.1273 1.1699 1.0530 Frc consts -- 0.9225 0.9582 0.8961 IR Inten -- 41.2233 0.0018 0.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 0.00 0.01 0.00 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.14 0.01 0.01 0.00 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 8 1 -0.01 -0.02 -0.04 0.00 0.00 0.01 -0.01 0.03 0.02 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.02 0.03 -0.02 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 -0.01 0.00 0.02 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.01 0.00 -0.01 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 -0.06 0.29 0.19 -0.01 0.06 0.04 0.00 0.01 0.00 15 1 0.02 -0.03 -0.05 -0.01 0.11 0.05 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 -0.06 -0.29 0.19 0.01 0.06 -0.04 0.00 0.01 0.00 18 1 0.02 0.03 -0.05 0.01 0.11 -0.05 0.00 -0.01 0.00 19 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 20 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.00 0.71 0.00 21 1 0.04 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.70 0.00 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 37 38 39 A A A Frequencies -- 1201.9676 1228.2969 1289.4796 Red. masses -- 1.7792 1.2337 1.0925 Frc consts -- 1.5145 1.0967 1.0703 IR Inten -- 201.3028 36.8843 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.02 -0.01 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.02 0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.10 -0.23 -0.09 -0.05 0.13 0.04 -0.02 0.02 0.00 6 1 0.10 0.23 -0.09 -0.05 -0.13 0.04 0.02 0.02 0.00 7 6 0.06 -0.05 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.01 8 1 0.28 -0.29 -0.17 0.24 -0.18 -0.09 0.02 -0.03 -0.01 9 6 0.06 0.05 -0.05 0.01 0.02 -0.03 0.00 0.00 -0.01 10 1 0.28 0.29 -0.17 0.24 0.18 -0.09 -0.02 -0.03 0.01 11 1 -0.10 0.01 0.16 0.10 -0.02 -0.01 -0.01 0.00 0.05 12 1 -0.10 -0.01 0.16 0.10 0.02 -0.01 0.01 -0.01 -0.05 13 6 -0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 14 1 -0.03 0.05 0.05 0.06 -0.21 -0.20 0.07 -0.40 -0.13 15 1 0.08 -0.31 -0.24 -0.10 0.39 0.32 -0.04 0.51 0.21 16 6 -0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 -0.03 -0.05 0.05 0.06 0.21 -0.20 -0.07 -0.40 0.14 18 1 0.08 0.31 -0.24 -0.10 -0.39 0.32 0.04 0.51 -0.21 19 6 0.09 0.00 -0.06 0.03 0.00 -0.03 0.00 0.00 0.00 20 1 -0.03 -0.01 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 21 1 0.08 0.01 -0.09 0.03 0.00 -0.03 0.00 -0.01 0.00 22 8 -0.09 0.02 0.08 -0.04 0.01 0.04 0.00 0.00 0.00 23 8 -0.09 -0.02 0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1302.8979 1310.9605 1360.9044 Red. masses -- 1.2653 1.9383 1.3196 Frc consts -- 1.2656 1.9627 1.4399 IR Inten -- 0.0064 5.1668 0.8515 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 -0.03 -0.02 2 6 0.00 0.00 0.00 0.04 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.04 -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 -0.03 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.10 0.23 0.08 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.10 0.23 -0.08 7 6 0.06 -0.06 -0.05 0.02 -0.02 0.01 0.00 0.00 0.00 8 1 -0.38 0.47 0.23 -0.15 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.02 0.01 0.00 0.00 0.00 10 1 0.38 0.47 -0.23 -0.15 -0.08 0.04 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.16 -0.01 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.16 -0.01 0.27 13 6 0.00 0.00 0.00 -0.01 0.12 0.08 -0.02 0.08 0.07 14 1 0.01 -0.02 0.00 0.09 -0.42 -0.34 0.06 -0.37 -0.28 15 1 -0.01 0.03 0.02 0.07 -0.22 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.00 -0.01 -0.12 0.08 0.02 0.08 -0.07 17 1 -0.01 -0.02 0.00 0.09 0.42 -0.34 -0.06 -0.37 0.28 18 1 0.01 0.03 -0.02 0.08 0.22 -0.17 -0.08 -0.24 0.18 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1394.7292 1447.7586 1456.6667 Red. masses -- 1.5802 2.5163 1.3340 Frc consts -- 1.8111 3.1075 1.6677 IR Inten -- 2.6610 75.9028 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.03 0.05 0.09 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.03 -0.05 0.09 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 0.21 -0.39 -0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.03 -0.05 -0.01 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.06 0.20 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.37 -0.15 -0.16 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.06 -0.20 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.37 0.15 -0.16 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.07 -0.03 -0.31 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.07 0.03 -0.31 0.01 0.00 0.00 13 6 -0.03 0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 14 1 0.00 -0.22 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.14 -0.10 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 17 1 0.00 -0.22 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.14 0.10 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1475.1556 1503.9057 1524.8269 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6005 IR Inten -- 21.4448 1.2713 5.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.01 2 6 -0.09 0.00 0.11 -0.01 0.01 0.00 -0.01 0.01 0.01 3 6 -0.09 0.00 0.11 0.01 0.01 0.00 -0.01 -0.01 0.01 4 6 0.02 -0.12 -0.03 -0.02 -0.01 0.01 0.01 0.02 -0.01 5 1 0.20 -0.24 -0.18 -0.01 0.06 0.01 -0.01 0.01 0.01 6 1 0.20 0.24 -0.18 0.01 0.06 -0.01 -0.01 -0.01 0.01 7 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 8 1 -0.13 0.05 0.07 -0.01 0.01 0.00 -0.05 0.02 0.03 9 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 10 1 -0.13 -0.05 0.07 0.01 0.01 0.00 -0.05 -0.02 0.03 11 1 0.31 0.00 -0.40 -0.01 0.01 0.02 0.01 -0.01 -0.04 12 1 0.31 0.00 -0.40 0.01 0.01 -0.02 0.01 0.01 -0.04 13 6 0.01 0.02 -0.01 -0.01 -0.04 0.03 0.01 0.04 -0.05 14 1 0.00 -0.07 -0.18 -0.23 0.26 -0.37 0.23 -0.25 0.36 15 1 0.07 -0.02 -0.10 0.36 0.25 -0.20 -0.36 -0.25 0.20 16 6 0.01 -0.02 -0.01 0.01 -0.04 -0.03 0.01 -0.04 -0.05 17 1 0.00 0.07 -0.18 0.23 0.26 0.37 0.23 0.25 0.36 18 1 0.07 0.02 -0.10 -0.36 0.25 0.21 -0.36 0.25 0.20 19 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.02 0.00 0.00 0.00 0.03 0.00 0.08 0.00 -0.02 21 1 0.01 0.00 0.01 0.00 0.04 0.00 0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1554.5374 1568.2278 1595.2822 Red. masses -- 4.1177 1.0961 3.7620 Frc consts -- 5.8628 1.5883 5.6409 IR Inten -- 9.2052 6.3261 1.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 0.07 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.07 -0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 3 6 0.07 0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 4 6 -0.09 -0.28 0.07 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.19 -0.26 -0.12 0.00 -0.01 0.00 0.09 -0.45 -0.04 6 1 0.19 0.26 -0.12 0.00 0.01 0.00 -0.09 -0.45 0.04 7 6 -0.01 0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 -0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 9 6 -0.01 -0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.13 0.07 -0.18 0.00 0.00 -0.01 0.02 0.00 0.01 11 1 0.07 0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 12 1 0.07 -0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 13 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 14 1 0.09 0.00 0.30 -0.03 0.04 -0.03 -0.04 0.01 -0.21 15 1 -0.20 -0.02 0.18 0.04 0.03 -0.03 0.10 0.06 -0.08 16 6 0.00 0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 17 1 0.09 0.00 0.30 -0.03 -0.04 -0.03 0.04 0.01 0.21 18 1 -0.20 0.02 0.18 0.04 -0.03 -0.03 -0.10 0.06 0.08 19 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.70 0.00 -0.12 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3106 3017.0497 3035.0009 Red. masses -- 1.0556 1.0723 1.0685 Frc consts -- 5.6172 5.7510 5.7988 IR Inten -- 111.2645 20.9255 71.2474 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 14 1 0.03 0.01 -0.01 0.14 0.05 -0.03 -0.21 -0.08 0.05 15 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 0.45 -0.21 0.45 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 17 1 0.03 -0.01 -0.01 -0.15 0.05 0.03 -0.21 0.08 0.05 18 1 -0.01 0.00 -0.01 0.46 0.22 0.47 0.44 0.21 0.45 19 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 21 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.4497 3067.1809 3085.0663 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.5041 6.6672 35.1002 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 14 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 15 1 -0.01 0.00 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 0.00 17 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 18 1 -0.01 0.00 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 19 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.09 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 21 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.0643 3157.4462 3170.3782 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3688 4.6994 44.0607 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 -0.24 -0.24 0.34 0.15 0.15 -0.21 0.26 0.25 -0.37 6 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 -0.26 0.25 0.37 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.51 0.05 0.07 0.63 0.06 0.05 0.47 0.04 12 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 -0.05 0.47 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5229 3285.0788 3302.0354 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5585 6.9291 7.0754 IR Inten -- 28.1402 0.0122 1.4073 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 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.103881778.516481899.10649 X 0.99987 0.00000 -0.01616 Y 0.00000 1.00000 -0.00005 Z 0.01616 0.00005 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91159 1.01475 0.95031 1 imaginary frequencies ignored. Zero-point vibrational energy 507722.7 (Joules/Mol) 121.34864 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.15 177.62 195.20 251.16 291.83 (Kelvin) 352.65 402.21 533.22 730.93 776.23 853.89 856.28 1018.32 1072.39 1121.26 1168.16 1197.57 1204.59 1225.50 1258.57 1326.37 1361.72 1381.20 1383.99 1446.49 1454.44 1466.90 1506.37 1536.43 1572.07 1593.45 1657.65 1695.65 1696.36 1729.12 1729.36 1767.24 1855.27 1874.58 1886.18 1958.04 2006.70 2083.00 2095.82 2122.42 2163.78 2193.88 2236.63 2256.33 2295.25 4323.97 4340.86 4366.68 4384.59 4412.98 4438.72 4535.11 4542.86 4561.46 4581.81 4726.49 4750.89 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158974 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.019 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.506 Vibration 1 0.604 1.949 3.464 Vibration 2 0.610 1.929 3.046 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.754056D-73 -73.122596 -168.371000 Total V=0 0.670612D+16 15.826471 36.441797 Vib (Bot) 0.160016D-86 -86.795835 -199.854797 Vib (Bot) 1 0.206291D+01 0.314481 0.724120 Vib (Bot) 2 0.165406D+01 0.218551 0.503232 Vib (Bot) 3 0.150046D+01 0.176225 0.405773 Vib (Bot) 4 0.115268D+01 0.061709 0.142091 Vib (Bot) 5 0.981971D+00 -0.007901 -0.018193 Vib (Bot) 6 0.798103D+00 -0.097941 -0.225518 Vib (Bot) 7 0.687922D+00 -0.162461 -0.374079 Vib (Bot) 8 0.491044D+00 -0.308880 -0.711222 Vib (Bot) 9 0.321204D+00 -0.493219 -1.135680 Vib (Bot) 10 0.293801D+00 -0.531947 -1.224853 Vib (Bot) 11 0.253285D+00 -0.596391 -1.373242 Vib (Bot) 12 0.252147D+00 -0.598346 -1.377743 Vib (V=0) 0.142309D+03 2.153232 4.958000 Vib (V=0) 1 0.262264D+01 0.418739 0.964183 Vib (V=0) 2 0.222798D+01 0.347911 0.801095 Vib (V=0) 3 0.208158D+01 0.318392 0.733126 Vib (V=0) 4 0.175645D+01 0.244636 0.563296 Vib (V=0) 5 0.160194D+01 0.204646 0.471214 Vib (V=0) 6 0.144179D+01 0.158902 0.365885 Vib (V=0) 7 0.135043D+01 0.130473 0.300426 Vib (V=0) 8 0.120080D+01 0.079472 0.182990 Vib (V=0) 9 0.109428D+01 0.039129 0.090099 Vib (V=0) 10 0.107993D+01 0.033396 0.076896 Vib (V=0) 11 0.106049D+01 0.025508 0.058734 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639234D+06 5.805660 13.368026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006680 0.000002572 -0.000003159 2 6 0.000007646 -0.000001033 0.000000892 3 6 -0.000005527 -0.000006984 -0.000002528 4 6 0.000006604 0.000001592 0.000007817 5 1 0.000000375 0.000000192 -0.000000701 6 1 0.000001160 0.000000101 -0.000001098 7 6 -0.000014686 -0.000005211 0.000000694 8 1 0.000000040 -0.000001565 -0.000001402 9 6 0.000006615 0.000002914 -0.000003175 10 1 -0.000001764 -0.000001208 0.000001535 11 1 0.000002472 -0.000000536 -0.000002267 12 1 -0.000002484 -0.000000454 -0.000001664 13 6 -0.000000436 0.000001844 -0.000003861 14 1 0.000001040 0.000001574 0.000005783 15 1 -0.000002502 0.000000792 -0.000000708 16 6 -0.000000932 0.000000353 0.000006292 17 1 -0.000001465 -0.000001709 -0.000002849 18 1 0.000002175 -0.000000348 0.000002086 19 6 0.000002440 0.000002359 -0.000001489 20 1 0.000001637 0.000000892 -0.000002880 21 1 -0.000000244 0.000001184 -0.000000901 22 8 0.000000873 0.000003907 0.000005208 23 8 0.000003643 -0.000001227 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014686 RMS 0.000003550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007365 RMS 0.000001407 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 --- -0.03205 0.00087 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12332 0.12572 0.15395 0.16266 Eigenvalues --- 0.18243 0.18669 0.23210 0.24160 0.26765 Eigenvalues --- 0.27518 0.29607 0.29933 0.30741 0.32055 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35451 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41086 0.41556 0.43793 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56525 0.56515 -0.16927 0.16925 0.14473 D67 D56 D54 R13 D3 1 -0.14469 -0.11799 0.11795 -0.11512 -0.11066 Angle between quadratic step and forces= 74.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017476 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 4.36819 0.00000 0.00000 0.00032 0.00032 4.36851 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R8 4.36882 0.00000 0.00000 -0.00029 -0.00029 4.36853 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R14 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R15 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R16 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R18 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 4.42936 0.00000 0.00000 0.00131 0.00131 4.43067 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R23 4.43010 0.00000 0.00000 0.00058 0.00058 4.43067 R24 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R25 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R26 2.69257 0.00000 0.00000 -0.00001 -0.00001 2.69256 R27 2.69254 0.00000 0.00000 0.00002 0.00002 2.69256 A1 2.06722 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A3 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A4 1.72891 0.00000 0.00000 -0.00007 -0.00007 1.72884 A5 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A6 2.09799 0.00000 0.00000 0.00007 0.00007 2.09806 A7 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A8 1.63588 0.00000 0.00000 -0.00012 -0.00012 1.63576 A9 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A10 1.72881 0.00000 0.00000 0.00002 0.00002 1.72883 A11 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A12 2.09811 0.00000 0.00000 -0.00005 -0.00005 2.09806 A13 1.73990 0.00000 0.00000 -0.00013 -0.00013 1.73978 A14 1.63557 0.00000 0.00000 0.00018 0.00018 1.63575 A15 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A16 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A17 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A18 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A19 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54412 A20 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A21 1.86388 0.00000 0.00000 0.00004 0.00004 1.86392 A22 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A23 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A24 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90213 A25 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A26 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A27 1.86397 0.00000 0.00000 -0.00004 -0.00004 1.86393 A28 2.21613 0.00000 0.00000 -0.00002 -0.00002 2.21611 A29 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A30 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A31 1.91043 0.00000 0.00000 0.00007 0.00007 1.91049 A32 1.87882 0.00000 0.00000 -0.00007 -0.00007 1.87875 A33 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A34 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A35 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94953 A36 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A37 2.15505 0.00000 0.00000 -0.00012 -0.00012 2.15493 A38 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A39 1.91055 0.00000 0.00000 -0.00005 -0.00005 1.91049 A40 1.87869 0.00000 0.00000 0.00006 0.00006 1.87875 A41 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A42 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A43 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A44 2.15466 0.00000 0.00000 0.00026 0.00026 2.15492 A45 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.87362 0.00000 0.00000 0.00002 0.00002 1.87364 A51 1.05864 0.00000 0.00000 -0.00024 -0.00024 1.05840 A52 1.82271 0.00000 0.00000 -0.00006 -0.00006 1.82265 A53 1.82296 0.00000 0.00000 -0.00031 -0.00031 1.82265 A54 1.86596 0.00000 0.00000 0.00001 0.00001 1.86597 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D2 -2.99659 0.00000 0.00000 0.00007 0.00007 -2.99651 D3 0.60286 0.00000 0.00000 -0.00008 -0.00008 0.60278 D4 1.76251 0.00000 0.00000 0.00005 0.00005 1.76256 D5 -0.09629 0.00000 0.00000 0.00002 0.00002 -0.09627 D6 -2.78003 0.00000 0.00000 -0.00013 -0.00013 -2.78016 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.90149 0.00000 0.00000 -0.00011 -0.00011 2.90138 D9 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -1.25418 0.00000 0.00000 -0.00005 -0.00005 -1.25424 D12 0.98599 0.00000 0.00000 -0.00004 -0.00004 0.98594 D13 3.01940 0.00000 0.00000 -0.00005 -0.00005 3.01935 D14 0.87300 0.00000 0.00000 -0.00009 -0.00009 0.87291 D15 3.11316 0.00000 0.00000 -0.00007 -0.00007 3.11309 D16 -1.13661 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D17 2.91025 0.00000 0.00000 -0.00008 -0.00008 2.91017 D18 -1.13276 0.00000 0.00000 -0.00007 -0.00007 -1.13283 D19 0.90065 0.00000 0.00000 -0.00008 -0.00008 0.90057 D20 -0.57131 0.00000 0.00000 0.00034 0.00034 -0.57097 D21 -2.75249 0.00000 0.00000 0.00037 0.00037 -2.75212 D22 1.53383 0.00000 0.00000 0.00038 0.00038 1.53420 D23 1.22183 0.00000 0.00000 0.00019 0.00019 1.22202 D24 -0.95935 0.00000 0.00000 0.00022 0.00022 -0.95912 D25 -2.95622 0.00000 0.00000 0.00023 0.00023 -2.95598 D26 3.01231 0.00000 0.00000 0.00020 0.00020 3.01251 D27 0.83113 0.00000 0.00000 0.00023 0.00023 0.83136 D28 -1.16574 0.00000 0.00000 0.00024 0.00024 -1.16550 D29 1.13755 0.00000 0.00000 0.00014 0.00014 1.13768 D30 -1.76277 0.00000 0.00000 0.00020 0.00020 -1.76257 D31 2.99652 0.00000 0.00000 0.00000 0.00000 2.99651 D32 0.09620 0.00000 0.00000 0.00006 0.00006 0.09626 D33 -0.60270 0.00000 0.00000 -0.00007 -0.00007 -0.60277 D34 2.78017 0.00000 0.00000 0.00000 0.00000 2.78016 D35 -0.98587 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D36 1.25433 0.00000 0.00000 -0.00009 -0.00009 1.25424 D37 -3.01925 0.00000 0.00000 -0.00009 -0.00009 -3.01934 D38 -3.11304 0.00000 0.00000 -0.00005 -0.00005 -3.11309 D39 -0.87284 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D40 1.13676 0.00000 0.00000 -0.00007 -0.00007 1.13669 D41 1.13291 0.00000 0.00000 -0.00008 -0.00008 1.13283 D42 -2.91008 0.00000 0.00000 -0.00010 -0.00010 -2.91017 D43 -0.90047 0.00000 0.00000 -0.00010 -0.00010 -0.90057 D44 2.75174 0.00000 0.00000 0.00037 0.00037 2.75211 D45 -1.53459 0.00000 0.00000 0.00038 0.00038 -1.53422 D46 0.57063 0.00000 0.00000 0.00033 0.00033 0.57096 D47 0.95887 0.00000 0.00000 0.00025 0.00025 0.95912 D48 2.95572 0.00000 0.00000 0.00026 0.00026 2.95598 D49 -1.22223 0.00000 0.00000 0.00021 0.00021 -1.22203 D50 -0.83167 0.00000 0.00000 0.00031 0.00031 -0.83137 D51 1.16518 0.00000 0.00000 0.00031 0.00031 1.16549 D52 -3.01277 0.00000 0.00000 0.00026 0.00026 -3.01251 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D55 2.00785 0.00000 0.00000 0.00001 0.00001 2.00786 D56 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D57 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D58 -2.51044 0.00000 0.00000 -0.00008 -0.00008 -2.51052 D59 -2.00786 0.00000 0.00000 0.00000 0.00000 -2.00786 D60 2.51052 0.00000 0.00000 0.00000 0.00000 2.51053 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.90937 0.00000 0.00000 -0.00015 -0.00015 -1.90952 D63 2.69599 0.00000 0.00000 -0.00010 -0.00010 2.69588 D64 0.09886 0.00000 0.00000 -0.00017 -0.00017 0.09869 D65 1.90930 0.00000 0.00000 0.00022 0.00022 1.90952 D66 -0.09889 0.00000 0.00000 0.00020 0.00020 -0.09869 D67 -2.69608 0.00000 0.00000 0.00019 0.00019 -2.69589 D68 -1.77522 0.00000 0.00000 0.00047 0.00047 -1.77475 D69 2.48914 0.00000 0.00000 0.00052 0.00052 2.48966 D70 0.41619 0.00000 0.00000 0.00053 0.00053 0.41672 D71 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00001 D72 2.16021 0.00000 0.00000 -0.00050 -0.00050 2.15971 D73 -2.08800 0.00000 0.00000 -0.00050 -0.00050 -2.08850 D74 -2.15918 0.00000 0.00000 -0.00051 -0.00051 -2.15970 D75 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00001 D76 2.03557 0.00000 0.00000 -0.00058 -0.00058 2.03498 D77 2.08902 0.00000 0.00000 -0.00051 -0.00051 2.08851 D78 -2.03439 0.00000 0.00000 -0.00058 -0.00058 -2.03497 D79 0.00059 0.00000 0.00000 -0.00058 -0.00058 0.00001 D80 -0.45050 0.00000 0.00000 -0.00029 -0.00029 -0.45079 D81 1.27173 0.00000 0.00000 -0.00066 -0.00066 1.27107 D82 1.77457 0.00000 0.00000 0.00017 0.00017 1.77474 D83 -0.41696 0.00000 0.00000 0.00023 0.00023 -0.41673 D84 -2.48988 0.00000 0.00000 0.00021 0.00021 -2.48967 D85 0.45083 0.00000 0.00000 -0.00003 -0.00003 0.45080 D86 -1.27097 0.00000 0.00000 -0.00009 -0.00009 -1.27106 D87 2.59308 0.00000 0.00000 0.00016 0.00016 2.59323 D88 -2.59308 0.00000 0.00000 -0.00015 -0.00015 -2.59323 D89 0.48059 0.00000 0.00000 0.00016 0.00016 0.48075 D90 1.57762 0.00000 0.00000 -0.00014 -0.00014 1.57747 D91 -1.57762 0.00000 0.00000 0.00015 0.00015 -1.57747 D92 -0.48060 0.00000 0.00000 -0.00016 -0.00016 -0.48075 D93 -1.92735 0.00000 0.00000 -0.00030 -0.00030 -1.92765 D94 2.24169 0.00000 0.00000 -0.00029 -0.00029 2.24140 D95 0.15825 0.00000 0.00000 -0.00030 -0.00030 0.15795 D96 1.92737 0.00000 0.00000 0.00029 0.00029 1.92765 D97 -2.24167 0.00000 0.00000 0.00028 0.00028 -2.24140 D98 -0.15824 0.00000 0.00000 0.00029 0.00029 -0.15795 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.506328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3115 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3119 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3897 -DE/DX = 0.0 ! ! R14 R(7,23) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R16 R(9,22) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3439 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.098 -DE/DX = 0.0 ! ! R23 R(17,20) 2.3443 -DE/DX = 0.0 ! ! R24 R(19,20) 1.099 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4432 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2755 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8176 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.059 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1855 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2061 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6781 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7291 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.56 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.0537 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2128 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6892 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7114 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5606 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4446 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.8176 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2744 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4753 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A21 A(2,7,23) 106.7925 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9713 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.4745 -DE/DX = 0.0 ! ! A24 A(9,7,23) 108.985 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8251 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4719 -DE/DX = 0.0 ! ! A27 A(3,9,22) 106.7975 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9748 -DE/DX = 0.0 ! ! A29 A(7,9,22) 108.9829 -DE/DX = 0.0 ! ! A30 A(10,9,22) 114.4749 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4594 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6482 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7232 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6845 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.7004 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.4753 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7253 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4663 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6408 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6985 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.3038 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6856 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.4532 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.9885 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.9008 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.9005 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8304 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3504 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.6554 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.4334 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4482 -DE/DX = 0.0 ! ! A54 A(9,22,19) 106.9116 -DE/DX = 0.0 ! ! A55 A(7,23,19) 106.9108 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1899 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6917 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.5413 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.9847 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5171 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.2841 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.2429 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.2375 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.8594 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.4928 -DE/DX = 0.0 ! ! D13 D(1,2,7,23) 172.9987 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.019 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3712 -DE/DX = 0.0 ! ! D16 D(12,2,7,23) -65.123 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.7453 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9025 -DE/DX = 0.0 ! ! D19 D(16,2,7,23) 51.6034 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.7336 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.7059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8819 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0059 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9664 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3786 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5926 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6202 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.792 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1766 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.9994 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6877 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5117 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.5322 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.2919 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.4863 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.8677 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) -172.9904 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3643 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.0103 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) 65.1316 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.911 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.735 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) -51.5931 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6629 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9257 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6949 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9391 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3505 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6512 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7602 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.6193 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0019 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) 115.0411 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1195 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) -143.8375 -DE/DX = 0.0 ! ! D59 D(23,7,9,3) -115.0419 -DE/DX = 0.0 ! ! D60 D(23,7,9,10) 143.8424 -DE/DX = 0.0 ! ! D61 D(23,7,9,22) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,23,19) -109.3988 -DE/DX = 0.0 ! ! D63 D(8,7,23,19) 154.4687 -DE/DX = 0.0 ! ! D64 D(9,7,23,19) 5.6644 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) 109.3947 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) -5.6661 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) -154.4741 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.7127 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.6174 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 23.846 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0247 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7708 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6337 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7121 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.034 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.6294 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.692 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5619 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0336 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -25.8119 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.8649 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.6751 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -23.8901 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.6598 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 25.8305 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.8215 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.5723 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.5727 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) 27.5358 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) 90.3908 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) -90.3912 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) -27.5362 -DE/DX = 0.0 ! ! D93 D(20,19,22,9) -110.4291 -DE/DX = 0.0 ! ! D94 D(21,19,22,9) 128.4393 -DE/DX = 0.0 ! ! D95 D(23,19,22,9) 9.0672 -DE/DX = 0.0 ! ! D96 D(20,19,23,7) 110.4301 -DE/DX = 0.0 ! ! D97 D(21,19,23,7) -128.4385 -DE/DX = 0.0 ! ! D98 D(22,19,23,7) -9.0664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C9H12O2|SSH214|1 9-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-1.26934984,0.35603715,0.|C ,-0.35029584,-0.30430085,0.801791|C,-0.35068284,2.42377015,0.801408|C, -1.26956184,1.76291915,-0.000178|H,-1.81231484,-0.18489485,-0.771527|H ,-1.81273384,2.30349315,-0.77181|C,1.59668016,0.36474215,-0.249357|H,1 .34171716,-0.28302185,-1.070897|C,1.59666216,1.75443215,-0.249606|H,1. 34163916,2.40194815,-1.071326|H,-0.24637784,3.50330815,0.710103|H,-0.2 4566384,-1.38383685,0.710853|C,0.05376216,1.83884115,2.138985|H,1.0270 5216,2.24364815,2.43479|H,-0.65957284,2.20201715,2.890485|C,0.05365016 ,0.28115015,2.139293|H,1.02672416,-0.12364885,2.435841|H,-0.66018384,- 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 16 minutes 2.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 16:54:43 2017.