Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5516. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo product 631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.98142 0.63467 0. H -1.20119 -0.00281 -0.38379 C -1.98128 1.97672 -0.00034 H -1.20091 2.61384 -0.38446 C -3.2097 0.00361 0.62986 H -3.18428 -1.10319 0.61912 C -3.30896 2.0785 2.08306 H -4.22783 2.47322 2.5526 H -2.46247 2.46604 2.67568 C -3.30866 0.53434 2.08354 H -2.4616 0.14756 2.67586 H -4.227 0.13954 2.55396 C -3.20945 2.60837 0.62909 H -3.18381 3.71516 0.61771 O -5.6778 2.46359 0.40753 O -5.67819 0.14833 0.40761 C -4.42018 2.08465 -0.19187 H -4.45814 2.53647 -1.20159 C -4.42035 0.52705 -0.19143 H -4.45826 0.07456 -1.20085 C -6.29722 1.30604 0.99569 H -7.35214 1.30649 0.68596 H -6.12156 1.30636 2.08072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5178 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5507 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5442 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.5507 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5537 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.4438 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4386 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.4438 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4385 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1068 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.5576 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.1069 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.2354 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1773 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.5808 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.2346 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 114.5818 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 119.1772 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.1446 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 107.3593 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.7316 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 110.6526 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.4597 calculate D2E/DX2 analytically ! ! A12 A(10,5,19) 109.2982 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.5145 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 110.9349 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 109.2554 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.5386 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 109.5289 calculate D2E/DX2 analytically ! ! A18 A(10,7,13) 109.9973 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 109.9972 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 109.524 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 109.263 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 110.5358 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 110.9365 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.5131 calculate D2E/DX2 analytically ! ! A25 A(3,13,7) 107.3711 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 113.1443 calculate D2E/DX2 analytically ! ! A27 A(3,13,17) 105.7331 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 110.653 calculate D2E/DX2 analytically ! ! A29 A(7,13,17) 109.2827 calculate D2E/DX2 analytically ! ! A30 A(14,13,17) 110.4615 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 109.4875 calculate D2E/DX2 analytically ! ! A32 A(19,16,21) 109.4765 calculate D2E/DX2 analytically ! ! A33 A(13,17,15) 111.7732 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 111.7854 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 109.6942 calculate D2E/DX2 analytically ! ! A36 A(15,17,18) 103.9882 calculate D2E/DX2 analytically ! ! A37 A(15,17,19) 105.2043 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 114.108 calculate D2E/DX2 analytically ! ! A39 A(5,19,16) 111.7868 calculate D2E/DX2 analytically ! ! A40 A(5,19,17) 109.6915 calculate D2E/DX2 analytically ! ! A41 A(5,19,20) 111.7787 calculate D2E/DX2 analytically ! ! A42 A(16,19,17) 105.2198 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 103.9641 calculate D2E/DX2 analytically ! ! A44 A(17,19,20) 114.1135 calculate D2E/DX2 analytically ! ! A45 A(15,21,16) 107.1662 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 107.3153 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 109.5453 calculate D2E/DX2 analytically ! ! A48 A(16,21,22) 107.3406 calculate D2E/DX2 analytically ! ! A49 A(16,21,23) 109.574 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5582 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -179.0606 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.056 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,13) -0.0047 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.7678 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 121.61 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,19) -121.7883 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -179.8956 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) -57.5178 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,19) 59.0839 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,7) 57.5143 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) 179.9007 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,17) -59.0758 calculate D2E/DX2 analytically ! ! D14 D(4,3,13,7) -121.618 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,14) 0.7684 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,17) 121.7919 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,7) 54.7389 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,11) -66.9369 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,12) 176.7435 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,7) 178.6509 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 56.9751 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,12) -59.3445 calculate D2E/DX2 analytically ! ! D23 D(19,5,10,7) -59.4938 calculate D2E/DX2 analytically ! ! D24 D(19,5,10,11) 178.8304 calculate D2E/DX2 analytically ! ! D25 D(19,5,10,12) 62.5109 calculate D2E/DX2 analytically ! ! D26 D(1,5,19,16) -172.2722 calculate D2E/DX2 analytically ! ! D27 D(1,5,19,17) -55.956 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 71.6526 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,16) 64.9805 calculate D2E/DX2 analytically ! ! D30 D(6,5,19,17) -178.7032 calculate D2E/DX2 analytically ! ! D31 D(6,5,19,20) -51.0947 calculate D2E/DX2 analytically ! ! D32 D(10,5,19,16) -56.991 calculate D2E/DX2 analytically ! ! D33 D(10,5,19,17) 59.3253 calculate D2E/DX2 analytically ! ! D34 D(10,5,19,20) -173.0662 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,5) 120.9648 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -117.9643 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) -0.0406 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,5) -121.109 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,11) -0.0381 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,12) 117.8856 calculate D2E/DX2 analytically ! ! D41 D(13,7,10,5) -0.0301 calculate D2E/DX2 analytically ! ! D42 D(13,7,10,11) 121.0407 calculate D2E/DX2 analytically ! ! D43 D(13,7,10,12) -121.0355 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,3) -176.6931 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 59.3873 calculate D2E/DX2 analytically ! ! D46 D(8,7,13,17) -62.4603 calculate D2E/DX2 analytically ! ! D47 D(9,7,13,3) 66.9872 calculate D2E/DX2 analytically ! ! D48 D(9,7,13,14) -56.9324 calculate D2E/DX2 analytically ! ! D49 D(9,7,13,17) -178.78 calculate D2E/DX2 analytically ! ! D50 D(10,7,13,3) -54.6953 calculate D2E/DX2 analytically ! ! D51 D(10,7,13,14) -178.6149 calculate D2E/DX2 analytically ! ! D52 D(10,7,13,17) 59.5375 calculate D2E/DX2 analytically ! ! D53 D(3,13,17,15) 172.2448 calculate D2E/DX2 analytically ! ! D54 D(3,13,17,18) -71.6543 calculate D2E/DX2 analytically ! ! D55 D(3,13,17,19) 55.9541 calculate D2E/DX2 analytically ! ! D56 D(7,13,17,15) 56.9565 calculate D2E/DX2 analytically ! ! D57 D(7,13,17,18) 173.0574 calculate D2E/DX2 analytically ! ! D58 D(7,13,17,19) -59.3342 calculate D2E/DX2 analytically ! ! D59 D(14,13,17,15) -65.0065 calculate D2E/DX2 analytically ! ! D60 D(14,13,17,18) 51.0944 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,19) 178.7029 calculate D2E/DX2 analytically ! ! D62 D(21,15,17,13) -107.7551 calculate D2E/DX2 analytically ! ! D63 D(21,15,17,18) 131.4906 calculate D2E/DX2 analytically ! ! D64 D(21,15,17,19) 11.2316 calculate D2E/DX2 analytically ! ! D65 D(17,15,21,16) -18.4836 calculate D2E/DX2 analytically ! ! D66 D(17,15,21,22) -133.5114 calculate D2E/DX2 analytically ! ! D67 D(17,15,21,23) 100.3162 calculate D2E/DX2 analytically ! ! D68 D(21,16,19,5) 107.7288 calculate D2E/DX2 analytically ! ! D69 D(21,16,19,17) -11.2714 calculate D2E/DX2 analytically ! ! D70 D(21,16,19,20) -131.5325 calculate D2E/DX2 analytically ! ! D71 D(19,16,21,15) 18.498 calculate D2E/DX2 analytically ! ! D72 D(19,16,21,22) 133.5089 calculate D2E/DX2 analytically ! ! D73 D(19,16,21,23) -100.2833 calculate D2E/DX2 analytically ! ! D74 D(13,17,19,5) 0.0004 calculate D2E/DX2 analytically ! ! D75 D(13,17,19,16) 120.3919 calculate D2E/DX2 analytically ! ! D76 D(13,17,19,20) -126.2939 calculate D2E/DX2 analytically ! ! D77 D(15,17,19,5) -120.3673 calculate D2E/DX2 analytically ! ! D78 D(15,17,19,16) 0.0241 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 113.3383 calculate D2E/DX2 analytically ! ! D80 D(18,17,19,5) 126.3017 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,16) -113.3069 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,20) 0.0073 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981424 0.634675 0.000000 2 1 0 -1.201193 -0.002814 -0.383793 3 6 0 -1.981282 1.976716 -0.000337 4 1 0 -1.200908 2.613836 -0.384456 5 6 0 -3.209698 0.003609 0.629855 6 1 0 -3.184278 -1.103186 0.619124 7 6 0 -3.308960 2.078504 2.083057 8 1 0 -4.227826 2.473222 2.552597 9 1 0 -2.462474 2.466039 2.675677 10 6 0 -3.308655 0.534344 2.083540 11 1 0 -2.461596 0.147560 2.675857 12 1 0 -4.226996 0.139539 2.553959 13 6 0 -3.209448 2.608374 0.629086 14 1 0 -3.183810 3.715156 0.617709 15 8 0 -5.677795 2.463595 0.407525 16 8 0 -5.678190 0.148329 0.407610 17 6 0 -4.420184 2.084651 -0.191870 18 1 0 -4.458136 2.536467 -1.201588 19 6 0 -4.420345 0.527048 -0.191426 20 1 0 -4.458260 0.074565 -1.200851 21 6 0 -6.297215 1.306043 0.995693 22 1 0 -7.352137 1.306489 0.685961 23 1 0 -6.121564 1.306363 2.080719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078170 0.000000 3 C 1.342041 2.161970 0.000000 4 H 2.161964 2.616650 1.078171 0.000000 5 C 1.517768 2.249804 2.408173 3.446353 0.000000 6 H 2.202347 2.479776 3.364034 4.330956 1.107139 7 C 2.861140 3.854856 2.472574 3.289238 2.535121 8 H 3.865531 4.890158 3.436706 4.219986 3.291278 9 H 3.277888 4.128731 2.762614 3.313277 3.287445 10 C 2.472397 3.289022 2.860926 3.854593 1.550701 11 H 2.761894 3.312505 3.276969 4.127635 2.183232 12 H 3.436635 4.219732 3.865602 4.890157 2.180722 13 C 2.408169 3.446348 1.517747 2.249784 2.604765 14 H 3.364024 4.330944 2.202323 2.479746 3.711657 15 O 4.144175 5.171975 3.750681 4.548882 3.491771 16 O 3.750834 4.548919 4.144460 5.172248 2.482698 17 C 2.843729 3.841386 2.448791 3.268159 2.543864 18 H 3.345852 4.210037 2.809116 3.359051 3.365732 19 C 2.448788 3.268134 2.843779 3.841448 1.553756 20 H 2.809000 3.358877 3.345868 4.210076 2.217076 21 C 4.479754 5.439258 4.479861 5.439437 3.370895 22 H 5.455862 6.379088 5.455849 6.379073 4.342861 23 H 4.682020 5.656661 4.682104 5.656804 3.504445 6 7 8 9 10 6 H 0.000000 7 C 3.504539 0.000000 8 H 4.197381 1.104801 0.000000 9 H 4.182078 1.103594 1.769652 0.000000 10 C 2.200338 1.544160 2.196392 2.190455 0.000000 11 H 2.513322 2.190430 2.922921 2.318479 1.103608 12 H 2.524918 2.196389 2.333684 2.922491 1.104769 13 C 3.711659 1.550708 2.180655 2.183292 2.535129 14 H 4.818342 2.200349 2.525106 2.513136 3.504542 15 O 4.357101 2.926958 2.589177 3.934820 3.484804 16 O 2.798325 3.485104 3.479893 4.566918 2.927874 17 C 3.513898 2.531827 2.778505 3.492980 2.969249 18 H 4.264362 3.509876 3.761775 4.361285 4.015205 19 C 2.200572 2.969085 3.369617 3.976585 2.532070 20 H 2.514446 4.015061 4.460384 4.972904 3.510016 21 C 3.954310 3.272419 2.840533 4.344327 3.272678 22 H 4.814774 4.346857 3.821899 5.404843 4.347319 23 H 4.070606 2.916667 2.273867 3.884297 2.916930 11 12 13 14 15 11 H 0.000000 12 H 1.769622 0.000000 13 C 3.286968 3.291760 0.000000 14 H 4.181544 4.197897 1.107137 0.000000 15 O 4.566540 3.480407 2.482496 2.798311 0.000000 16 O 3.935914 2.590918 3.492214 4.357560 2.315266 17 C 3.976462 3.370513 1.553749 2.200588 1.443765 18 H 4.972688 4.461258 2.217151 2.514569 2.020426 19 C 3.493139 2.779332 2.543900 3.513937 2.385401 20 H 4.361291 3.762486 3.365767 4.264421 3.127555 21 C 4.344768 2.841607 3.371168 3.954742 1.438593 22 H 5.405571 3.823309 4.342811 4.814695 2.054225 23 H 3.884891 2.274824 3.504696 4.071005 2.082233 16 17 18 19 20 16 O 0.000000 17 C 2.385644 0.000000 18 H 3.127499 1.106846 0.000000 19 C 1.443761 1.557603 2.249360 0.000000 20 H 2.020103 2.249431 2.461902 1.106850 0.000000 21 C 1.438518 2.353674 3.118365 2.353450 3.118188 22 H 2.054486 3.157922 3.667551 3.157965 3.667727 23 H 2.082527 2.943652 3.879908 2.943488 3.879769 21 22 23 21 C 0.000000 22 H 1.099452 0.000000 23 H 1.099152 1.860016 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 -2.021141 0.671330 -0.658995 2 1 0 -2.801372 1.308819 -1.042788 3 6 0 -2.021283 -0.670711 -0.659332 4 1 0 -2.801657 -1.307831 -1.043451 5 6 0 -0.792867 1.302396 -0.029140 6 1 0 -0.818287 2.409191 -0.039871 7 6 0 -0.693605 -0.772499 1.424062 8 1 0 0.225261 -1.167217 1.893602 9 1 0 -1.540091 -1.160034 2.016682 10 6 0 -0.693910 0.771661 1.424545 11 1 0 -1.540969 1.158445 2.016862 12 1 0 0.224431 1.166466 1.894964 13 6 0 -0.793117 -1.302369 -0.029909 14 1 0 -0.818755 -2.409151 -0.041286 15 8 0 1.675230 -1.157590 -0.251470 16 8 0 1.675625 1.157676 -0.251385 17 6 0 0.417619 -0.778646 -0.850865 18 1 0 0.455571 -1.230462 -1.860583 19 6 0 0.417780 0.778957 -0.850421 20 1 0 0.455695 1.231440 -1.859846 21 6 0 2.294650 -0.000038 0.336698 22 1 0 3.349572 -0.000484 0.026966 23 1 0 2.118999 -0.000358 1.421724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948601 1.1848324 1.0821584 Standard basis: 6-31G(d,p) (6D, 7F) 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 675.1328320406 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= 6.75D-04 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.596903086 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 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. Keep R1 ints in memory in canonical form, NReq=329008707. 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= 8.36D-02 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.15D-02 4.94D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.21D-07 8.40D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.95D-10 2.18D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.42D-13 5.60D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.52D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14811 -19.14807 -10.27811 -10.24110 -10.24093 Alpha occ. eigenvalues -- -10.19425 -10.19422 -10.18579 -10.18497 -10.18431 Alpha occ. eigenvalues -- -10.18412 -1.06674 -0.98032 -0.86184 -0.74924 Alpha occ. eigenvalues -- -0.74824 -0.74046 -0.63793 -0.61409 -0.59061 Alpha occ. eigenvalues -- -0.58646 -0.52455 -0.50751 -0.49448 -0.47905 Alpha occ. eigenvalues -- -0.44771 -0.43035 -0.42868 -0.40620 -0.40311 Alpha occ. eigenvalues -- -0.39674 -0.38463 -0.37274 -0.35282 -0.32928 Alpha occ. eigenvalues -- -0.32184 -0.30230 -0.30168 -0.26102 -0.25994 Alpha occ. eigenvalues -- -0.23722 Alpha virt. eigenvalues -- 0.01085 0.07709 0.09575 0.10947 0.12198 Alpha virt. eigenvalues -- 0.13030 0.13803 0.14125 0.15483 0.17042 Alpha virt. eigenvalues -- 0.17075 0.17126 0.19744 0.20066 0.20948 Alpha virt. eigenvalues -- 0.21193 0.22388 0.22541 0.24064 0.24326 Alpha virt. eigenvalues -- 0.25183 0.27805 0.31285 0.34290 0.39380 Alpha virt. eigenvalues -- 0.41999 0.48163 0.49685 0.50899 0.52765 Alpha virt. eigenvalues -- 0.54661 0.55015 0.56060 0.59179 0.59552 Alpha virt. eigenvalues -- 0.59909 0.61857 0.63612 0.63780 0.65572 Alpha virt. eigenvalues -- 0.67062 0.67486 0.70405 0.70735 0.76115 Alpha virt. eigenvalues -- 0.78273 0.79387 0.79580 0.81253 0.81332 Alpha virt. eigenvalues -- 0.82134 0.83042 0.83463 0.84295 0.84308 Alpha virt. eigenvalues -- 0.86543 0.87992 0.89718 0.90152 0.91595 Alpha virt. eigenvalues -- 0.91609 0.92421 0.94614 1.01741 1.02608 Alpha virt. eigenvalues -- 1.06578 1.08105 1.09369 1.13779 1.14246 Alpha virt. eigenvalues -- 1.18336 1.21387 1.23768 1.28727 1.29200 Alpha virt. eigenvalues -- 1.34980 1.37419 1.42507 1.43359 1.50367 Alpha virt. eigenvalues -- 1.52189 1.53349 1.57021 1.57611 1.62484 Alpha virt. eigenvalues -- 1.65387 1.67202 1.69508 1.70843 1.71057 Alpha virt. eigenvalues -- 1.73475 1.76516 1.78885 1.79509 1.83967 Alpha virt. eigenvalues -- 1.86558 1.87919 1.89247 1.92587 1.93328 Alpha virt. eigenvalues -- 1.94240 1.94523 1.95821 1.96969 1.98110 Alpha virt. eigenvalues -- 1.99842 2.00056 2.00809 2.02934 2.03235 Alpha virt. eigenvalues -- 2.08135 2.10417 2.11596 2.13046 2.14244 Alpha virt. eigenvalues -- 2.20449 2.23175 2.24792 2.27912 2.29233 Alpha virt. eigenvalues -- 2.29350 2.32077 2.34879 2.35462 2.38417 Alpha virt. eigenvalues -- 2.39874 2.40447 2.44506 2.44804 2.47011 Alpha virt. eigenvalues -- 2.48804 2.49147 2.52356 2.53769 2.55740 Alpha virt. eigenvalues -- 2.56492 2.59028 2.59593 2.59981 2.62568 Alpha virt. eigenvalues -- 2.63335 2.68503 2.69447 2.70593 2.74631 Alpha virt. eigenvalues -- 2.75157 2.76284 2.76464 2.80727 2.81796 Alpha virt. eigenvalues -- 2.82033 2.83741 2.86503 2.89670 2.90855 Alpha virt. eigenvalues -- 2.93289 2.95679 2.98663 3.01107 3.14198 Alpha virt. eigenvalues -- 3.18051 3.24322 3.27483 3.29027 3.32910 Alpha virt. eigenvalues -- 3.33524 3.38929 3.39157 3.41032 3.43662 Alpha virt. eigenvalues -- 3.43821 3.54858 3.70304 4.04493 4.26787 Alpha virt. eigenvalues -- 4.31621 4.39925 4.41484 4.58545 4.64814 Alpha virt. eigenvalues -- 4.69134 4.75871 4.84931 5.19689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938242 0.378322 0.645200 -0.046001 0.342176 -0.033440 2 H 0.378322 0.626029 -0.045992 -0.006457 -0.042802 -0.006903 3 C 0.645200 -0.045992 4.938144 0.378322 -0.052250 0.006771 4 H -0.046001 -0.006457 0.378322 0.626043 0.005205 -0.000119 5 C 0.342176 -0.042802 -0.052250 0.005205 5.036223 0.379559 6 H -0.033440 -0.006903 0.006771 -0.000119 0.379559 0.641753 7 C -0.033154 -0.000116 -0.029922 0.003432 -0.041356 0.005203 8 H 0.001027 0.000022 0.005056 -0.000217 0.001428 -0.000142 9 H 0.001952 -0.000009 -0.004937 0.000614 0.001708 -0.000154 10 C -0.029933 0.003431 -0.033148 -0.000116 0.345077 -0.039430 11 H -0.004946 0.000616 0.001954 -0.000010 -0.029705 -0.002867 12 H 0.005057 -0.000217 0.001028 0.000022 -0.032561 -0.001525 13 C -0.052239 0.005204 0.342225 -0.042803 0.007301 -0.000152 14 H 0.006772 -0.000119 -0.033442 -0.006903 -0.000152 0.000000 15 O 0.000875 0.000004 0.002629 -0.000062 -0.000986 -0.000071 16 O 0.002628 -0.000062 0.000874 0.000004 -0.046126 0.000817 17 C -0.016907 0.000020 -0.037086 0.002386 -0.047976 0.005248 18 H 0.001235 0.000008 0.001539 0.000294 0.003020 -0.000135 19 C -0.037071 0.002385 -0.016901 0.000021 0.340937 -0.035470 20 H 0.001537 0.000295 0.001232 0.000007 -0.056384 -0.005450 21 C -0.000113 0.000000 -0.000113 0.000000 0.000551 -0.000342 22 H 0.000015 0.000000 0.000015 0.000000 -0.000378 -0.000001 23 H -0.000117 0.000001 -0.000117 0.000001 0.002538 0.000084 7 8 9 10 11 12 1 C -0.033154 0.001027 0.001952 -0.029933 -0.004946 0.005057 2 H -0.000116 0.000022 -0.000009 0.003431 0.000616 -0.000217 3 C -0.029922 0.005056 -0.004937 -0.033148 0.001954 0.001028 4 H 0.003432 -0.000217 0.000614 -0.000116 -0.000010 0.000022 5 C -0.041356 0.001428 0.001708 0.345077 -0.029705 -0.032561 6 H 0.005203 -0.000142 -0.000154 -0.039430 -0.002867 -0.001525 7 C 4.981711 0.369586 0.376497 0.358551 -0.031403 -0.034027 8 H 0.369586 0.628875 -0.036041 -0.034032 0.004569 -0.012364 9 H 0.376497 -0.036041 0.630027 -0.031402 -0.012922 0.004565 10 C 0.358551 -0.034032 -0.031402 4.981655 0.376503 0.369588 11 H -0.031403 0.004569 -0.012922 0.376503 0.630028 -0.036051 12 H -0.034027 -0.012364 0.004565 0.369588 -0.036051 0.628910 13 C 0.345077 -0.032577 -0.029697 -0.041366 0.001702 0.001436 14 H -0.039428 -0.001518 -0.002873 0.005203 -0.000154 -0.000142 15 O -0.002869 0.010499 0.000179 0.001002 -0.000017 -0.000410 16 O 0.000998 -0.000410 -0.000016 -0.002839 0.000177 0.010458 17 C -0.025693 -0.010737 0.004304 -0.023814 0.000225 0.002815 18 H 0.005425 0.000264 -0.000144 0.000078 0.000009 -0.000033 19 C -0.023817 0.002822 0.000225 -0.025685 0.004305 -0.010715 20 H 0.000078 -0.000033 0.000009 0.005424 -0.000144 0.000263 21 C 0.000702 -0.001262 0.000012 0.000709 0.000012 -0.001249 22 H 0.000125 0.000143 -0.000002 0.000125 -0.000002 0.000143 23 H -0.001131 -0.000585 0.000002 -0.001137 0.000003 -0.000581 13 14 15 16 17 18 1 C -0.052239 0.006772 0.000875 0.002628 -0.016907 0.001235 2 H 0.005204 -0.000119 0.000004 -0.000062 0.000020 0.000008 3 C 0.342225 -0.033442 0.002629 0.000874 -0.037086 0.001539 4 H -0.042803 -0.006903 -0.000062 0.000004 0.002386 0.000294 5 C 0.007301 -0.000152 -0.000986 -0.046126 -0.047976 0.003020 6 H -0.000152 0.000000 -0.000071 0.000817 0.005248 -0.000135 7 C 0.345077 -0.039428 -0.002869 0.000998 -0.025693 0.005425 8 H -0.032577 -0.001518 0.010499 -0.000410 -0.010737 0.000264 9 H -0.029697 -0.002873 0.000179 -0.000016 0.004304 -0.000144 10 C -0.041366 0.005203 0.001002 -0.002839 -0.023814 0.000078 11 H 0.001702 -0.000154 -0.000017 0.000177 0.000225 0.000009 12 H 0.001436 -0.000142 -0.000410 0.010458 0.002815 -0.000033 13 C 5.036139 0.379559 -0.046147 -0.000979 0.340981 -0.056391 14 H 0.379559 0.641745 0.000816 -0.000071 -0.035466 -0.005448 15 O -0.046147 0.000816 8.306271 -0.046145 0.212143 -0.043678 16 O -0.000979 -0.000071 -0.046145 8.306071 -0.030108 0.002521 17 C 0.340981 -0.035466 0.212143 -0.030108 4.857237 0.384674 18 H -0.056391 -0.005448 -0.043678 0.002521 0.384674 0.640156 19 C -0.047984 0.005248 -0.030121 0.212160 0.323930 -0.034190 20 H 0.003019 -0.000135 0.002524 -0.043709 -0.034180 -0.006157 21 C 0.000560 -0.000341 0.253861 0.253918 -0.051700 0.005592 22 H -0.000378 -0.000001 -0.034099 -0.034089 0.002610 0.000186 23 H 0.002536 0.000084 -0.052541 -0.052496 0.002278 -0.000566 19 20 21 22 23 1 C -0.037071 0.001537 -0.000113 0.000015 -0.000117 2 H 0.002385 0.000295 0.000000 0.000000 0.000001 3 C -0.016901 0.001232 -0.000113 0.000015 -0.000117 4 H 0.000021 0.000007 0.000000 0.000000 0.000001 5 C 0.340937 -0.056384 0.000551 -0.000378 0.002538 6 H -0.035470 -0.005450 -0.000342 -0.000001 0.000084 7 C -0.023817 0.000078 0.000702 0.000125 -0.001131 8 H 0.002822 -0.000033 -0.001262 0.000143 -0.000585 9 H 0.000225 0.000009 0.000012 -0.000002 0.000002 10 C -0.025685 0.005424 0.000709 0.000125 -0.001137 11 H 0.004305 -0.000144 0.000012 -0.000002 0.000003 12 H -0.010715 0.000263 -0.001249 0.000143 -0.000581 13 C -0.047984 0.003019 0.000560 -0.000378 0.002536 14 H 0.005248 -0.000135 -0.000341 -0.000001 0.000084 15 O -0.030121 0.002524 0.253861 -0.034099 -0.052541 16 O 0.212160 -0.043709 0.253918 -0.034089 -0.052496 17 C 0.323930 -0.034180 -0.051700 0.002610 0.002278 18 H -0.034190 -0.006157 0.005592 0.000186 -0.000566 19 C 4.857258 0.384690 -0.051701 0.002613 0.002268 20 H 0.384690 0.640146 0.005599 0.000185 -0.000566 21 C -0.051701 0.005599 4.539156 0.381528 0.358642 22 H 0.002613 0.000185 0.381528 0.637949 -0.064392 23 H 0.002268 -0.000566 0.358642 -0.064392 0.717814 Mulliken charges: 1 1 C -0.071118 2 H 0.086340 3 C -0.071080 4 H 0.086337 5 C -0.115047 6 H 0.086768 7 C -0.184468 8 H 0.105626 9 H 0.098103 10 C -0.184442 11 H 0.098117 12 H 0.105590 13 C -0.115028 14 H 0.086770 15 O -0.533656 16 O -0.533575 17 C 0.174816 18 H 0.101744 19 C 0.174793 20 H 0.101751 21 C 0.305977 22 H 0.107706 23 H 0.087979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015222 3 C 0.015257 5 C -0.028279 7 C 0.019261 10 C 0.019265 13 C -0.028258 15 O -0.533656 16 O -0.533575 17 C 0.276559 19 C 0.276543 21 C 0.501662 APT charges: 1 1 C -0.551254 2 H 0.600041 3 C -0.551221 4 H 0.600044 5 C -0.554403 6 H 0.474784 7 C -0.801308 8 H 0.334494 9 H 0.508319 10 C -0.801403 11 H 0.508260 12 H 0.334648 13 C -0.554445 14 H 0.474819 15 O -0.396632 16 O -0.396577 17 C -0.285574 18 H 0.472156 19 C -0.285679 20 H 0.472182 21 C -0.465154 22 H 0.611333 23 H 0.252573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048787 3 C 0.048824 5 C -0.079619 7 C 0.041504 10 C 0.041504 13 C -0.079626 15 O -0.396632 16 O -0.396577 17 C 0.186582 19 C 0.186503 21 C 0.398751 Electronic spatial extent (au): = 1324.7196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3497 Y= 0.0001 Z= 0.1249 Tot= 1.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5875 YY= -66.7572 ZZ= -63.3049 XY= -0.0008 XZ= 2.0036 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2957 YY= -1.8740 ZZ= 1.5783 XY= -0.0008 XZ= 2.0036 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5004 YYY= 0.0034 ZZZ= -2.6579 XYY= -9.4980 XXY= -0.0050 XXZ= 1.8130 XZZ= 6.5570 YZZ= -0.0015 YYZ= -2.6775 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5926 YYYY= -451.4813 ZZZZ= -383.8100 XXXY= -0.0170 XXXZ= 15.4246 YYYX= 0.0014 YYYZ= -0.0007 ZZZX= -8.6227 ZZZY= 0.0030 XXYY= -234.3560 XXZZ= -209.7177 YYZZ= -136.7649 XXYZ= -0.0001 YYXZ= 4.0399 ZZXY= 0.0050 N-N= 6.751328320406D+02 E-N=-2.515474345708D+03 KE= 4.958227168679D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.077 0.001 147.570 9.830 0.004 116.991 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 -0.004212333 0.001180528 0.002388095 2 1 0.006558021 0.000755652 -0.003334378 3 6 -0.004203586 -0.001180017 0.002390273 4 1 0.006557450 -0.000759503 -0.003333899 5 6 0.002747177 -0.002097580 -0.004816784 6 1 -0.000195508 0.009042944 -0.001030807 7 6 -0.003343085 0.007692186 0.007962135 8 1 0.005617671 -0.001396424 -0.003209864 9 1 -0.004406193 -0.000953102 -0.004504699 10 6 -0.003332730 -0.007678119 0.007964600 11 1 -0.004417465 0.000945791 -0.004507345 12 1 0.005588016 0.001395057 -0.003206651 13 6 0.002737365 0.002084406 -0.004816437 14 1 -0.000201718 -0.009043107 -0.001025488 15 8 -0.003015281 -0.012763932 0.004470046 16 8 -0.003019706 0.012819959 0.004533665 17 6 -0.012789845 0.007446892 0.002689755 18 1 0.006944982 -0.006312706 0.006215912 19 6 -0.012735652 -0.007508043 0.002633547 20 1 0.006972960 0.006334065 0.006205078 21 6 0.018456644 0.000059662 -0.023436719 22 1 0.001090092 -0.000033173 0.009540094 23 1 -0.007397278 -0.000031435 0.000229871 ------------------------------------------------------------------- Cartesian Forces: Max 0.023436719 RMS 0.006549080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679265 RMS 0.003038206 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00329 0.00342 0.00363 0.01060 0.01362 Eigenvalues --- 0.01960 0.02274 0.02393 0.02576 0.03380 Eigenvalues --- 0.03496 0.03940 0.03981 0.04244 0.04354 Eigenvalues --- 0.04452 0.04797 0.05598 0.06130 0.06612 Eigenvalues --- 0.06856 0.06903 0.07884 0.07906 0.08212 Eigenvalues --- 0.08777 0.08790 0.09525 0.09921 0.10054 Eigenvalues --- 0.10248 0.10789 0.11033 0.11171 0.12248 Eigenvalues --- 0.16863 0.17469 0.19442 0.19523 0.21870 Eigenvalues --- 0.22508 0.24061 0.24566 0.25141 0.25296 Eigenvalues --- 0.26506 0.27665 0.28702 0.29696 0.31116 Eigenvalues --- 0.31258 0.31291 0.31387 0.31517 0.31651 Eigenvalues --- 0.32080 0.32157 0.32377 0.33825 0.37123 Eigenvalues --- 0.37577 0.37658 0.52176 RFO step: Lambda=-8.84330816D-03 EMin= 3.28827843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02131363 RMS(Int)= 0.00064877 Iteration 2 RMS(Cart)= 0.00056184 RMS(Int)= 0.00029953 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03745 0.00549 0.00000 0.01430 0.01430 2.05174 R2 2.53609 -0.00475 0.00000 -0.00599 -0.00607 2.53002 R3 2.86817 0.00112 0.00000 -0.00626 -0.00629 2.86187 R4 2.03745 0.00549 0.00000 0.01430 0.01430 2.05174 R5 2.86813 0.00113 0.00000 -0.00622 -0.00625 2.86187 R6 2.09219 -0.00903 0.00000 -0.02657 -0.02657 2.06562 R7 2.93040 -0.00030 0.00000 0.00570 0.00563 2.93603 R8 2.93617 -0.00205 0.00000 -0.00515 -0.00505 2.93113 R9 2.08777 -0.00653 0.00000 -0.02054 -0.02054 2.06723 R10 2.08549 -0.00613 0.00000 -0.01874 -0.01874 2.06675 R11 2.91804 0.00336 0.00000 0.01827 0.01805 2.93609 R12 2.93041 -0.00031 0.00000 0.00569 0.00561 2.93603 R13 2.08552 -0.00614 0.00000 -0.01877 -0.01877 2.06675 R14 2.08771 -0.00651 0.00000 -0.02047 -0.02047 2.06724 R15 2.09219 -0.00903 0.00000 -0.02657 -0.02657 2.06562 R16 2.93616 -0.00203 0.00000 -0.00511 -0.00501 2.93115 R17 2.72832 -0.00462 0.00000 -0.02791 -0.02800 2.70032 R18 2.71855 -0.01266 0.00000 -0.05068 -0.05039 2.66815 R19 2.72831 -0.00462 0.00000 -0.02791 -0.02800 2.70031 R20 2.71841 -0.01268 0.00000 -0.05055 -0.05027 2.66814 R21 2.09164 -0.00849 0.00000 -0.02435 -0.02435 2.06728 R22 2.94344 -0.00477 0.00000 -0.00764 -0.00769 2.93575 R23 2.09164 -0.00849 0.00000 -0.02436 -0.02436 2.06728 R24 2.07766 -0.00373 0.00000 -0.00457 -0.00457 2.07310 R25 2.07710 -0.00096 0.00000 0.00603 0.00603 2.08313 A1 2.20322 -0.00495 0.00000 -0.03875 -0.03871 2.16452 A2 2.08004 0.00514 0.00000 0.04126 0.04130 2.12134 A3 1.99981 -0.00017 0.00000 -0.00248 -0.00256 1.99725 A4 2.20321 -0.00496 0.00000 -0.03874 -0.03870 2.16451 A5 1.99983 -0.00017 0.00000 -0.00246 -0.00255 1.99728 A6 2.08003 0.00513 0.00000 0.04124 0.04129 2.12132 A7 1.97475 -0.00104 0.00000 -0.00854 -0.00853 1.96621 A8 1.87377 0.00153 0.00000 0.01163 0.01171 1.88548 A9 1.84536 0.00099 0.00000 0.01150 0.01150 1.85687 A10 1.93125 -0.00008 0.00000 0.00331 0.00317 1.93443 A11 1.92789 -0.00020 0.00000 -0.00784 -0.00785 1.92003 A12 1.90761 -0.00114 0.00000 -0.00959 -0.00958 1.89803 A13 1.85903 -0.00022 0.00000 0.00644 0.00637 1.86539 A14 1.93618 0.00129 0.00000 0.00789 0.00777 1.94394 A15 1.90687 0.00007 0.00000 -0.00410 -0.00406 1.90281 A16 1.92926 0.00109 0.00000 0.00645 0.00646 1.93572 A17 1.91164 -0.00078 0.00000 -0.00810 -0.00808 1.90356 A18 1.91982 -0.00143 0.00000 -0.00840 -0.00842 1.91140 A19 1.91981 -0.00142 0.00000 -0.00839 -0.00841 1.91141 A20 1.91155 -0.00079 0.00000 -0.00814 -0.00812 1.90343 A21 1.90700 0.00007 0.00000 -0.00409 -0.00405 1.90295 A22 1.92921 0.00109 0.00000 0.00645 0.00646 1.93567 A23 1.93621 0.00128 0.00000 0.00789 0.00777 1.94397 A24 1.85900 -0.00022 0.00000 0.00647 0.00639 1.86539 A25 1.87398 0.00152 0.00000 0.01156 0.01163 1.88561 A26 1.97474 -0.00104 0.00000 -0.00856 -0.00855 1.96619 A27 1.84539 0.00099 0.00000 0.01152 0.01152 1.85692 A28 1.93126 -0.00008 0.00000 0.00330 0.00317 1.93443 A29 1.90734 -0.00114 0.00000 -0.00950 -0.00949 1.89785 A30 1.92792 -0.00021 0.00000 -0.00785 -0.00787 1.92005 A31 1.91092 -0.00019 0.00000 -0.00447 -0.00415 1.90677 A32 1.91073 -0.00016 0.00000 -0.00430 -0.00399 1.90674 A33 1.95081 0.00321 0.00000 0.03106 0.03109 1.98190 A34 1.95102 -0.00286 0.00000 -0.03546 -0.03682 1.91421 A35 1.91453 0.00025 0.00000 -0.00239 -0.00249 1.91203 A36 1.81494 0.00230 0.00000 0.04841 0.04899 1.86393 A37 1.83616 -0.00147 0.00000 -0.00530 -0.00548 1.83068 A38 1.99156 -0.00105 0.00000 -0.03002 -0.03098 1.96058 A39 1.95105 0.00320 0.00000 0.03092 0.03094 1.98199 A40 1.91448 0.00028 0.00000 -0.00230 -0.00240 1.91208 A41 1.95091 -0.00288 0.00000 -0.03543 -0.03679 1.91412 A42 1.83643 -0.00151 0.00000 -0.00556 -0.00574 1.83069 A43 1.81452 0.00233 0.00000 0.04876 0.04934 1.86386 A44 1.99166 -0.00106 0.00000 -0.03011 -0.03107 1.96059 A45 1.87040 0.00333 0.00000 0.01896 0.01866 1.88906 A46 1.87300 0.00171 0.00000 0.02973 0.02874 1.90174 A47 1.91193 0.00110 0.00000 0.01656 0.01616 1.92809 A48 1.87345 0.00166 0.00000 0.02929 0.02830 1.90175 A49 1.91243 0.00105 0.00000 0.01611 0.01571 1.92814 A50 2.01687 -0.00805 0.00000 -0.10249 -0.10234 1.91454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12520 -0.00084 0.00000 -0.00319 -0.00302 -3.12822 D3 3.12512 0.00084 0.00000 0.00322 0.00306 3.12818 D4 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D5 -0.01340 -0.00044 0.00000 -0.00850 -0.00841 -0.02181 D6 2.12249 -0.00013 0.00000 -0.00160 -0.00167 2.12082 D7 -2.12561 -0.00024 0.00000 -0.00149 -0.00134 -2.12695 D8 -3.13977 -0.00112 0.00000 -0.01070 -0.01059 3.13283 D9 -1.00388 -0.00081 0.00000 -0.00380 -0.00385 -1.00773 D10 1.03121 -0.00092 0.00000 -0.00369 -0.00352 1.02769 D11 1.00381 0.00081 0.00000 0.00382 0.00386 1.00768 D12 3.13986 0.00112 0.00000 0.01064 0.01053 -3.13280 D13 -1.03107 0.00092 0.00000 0.00362 0.00345 -1.02762 D14 -2.12263 0.00014 0.00000 0.00165 0.00173 -2.12091 D15 0.01341 0.00044 0.00000 0.00848 0.00839 0.02180 D16 2.12567 0.00024 0.00000 0.00146 0.00131 2.12698 D17 0.95537 0.00010 0.00000 0.00057 0.00069 0.95607 D18 -1.16827 0.00017 0.00000 0.00319 0.00319 -1.16508 D19 3.08476 0.00084 0.00000 0.00235 0.00237 3.08713 D20 3.11805 -0.00022 0.00000 -0.00022 -0.00006 3.11799 D21 0.99440 -0.00015 0.00000 0.00241 0.00244 0.99685 D22 -1.03576 0.00051 0.00000 0.00156 0.00162 -1.03413 D23 -1.03836 -0.00128 0.00000 -0.01421 -0.01409 -1.05245 D24 3.12118 -0.00121 0.00000 -0.01159 -0.01158 3.10960 D25 1.09102 -0.00055 0.00000 -0.01243 -0.01241 1.07861 D26 -3.00672 0.00033 0.00000 -0.00742 -0.00752 -3.01424 D27 -0.97662 0.00055 0.00000 0.00277 0.00261 -0.97400 D28 1.25057 -0.00281 0.00000 -0.06562 -0.06516 1.18541 D29 1.13412 0.00108 0.00000 0.00026 0.00021 1.13433 D30 -3.11896 0.00131 0.00000 0.01045 0.01034 -3.10862 D31 -0.89177 -0.00205 0.00000 -0.05793 -0.05743 -0.94920 D32 -0.99468 0.00207 0.00000 0.00751 0.00745 -0.98723 D33 1.03542 0.00229 0.00000 0.01770 0.01759 1.05301 D34 -3.02057 -0.00107 0.00000 -0.05069 -0.05019 -3.07076 D35 2.11123 -0.00001 0.00000 -0.00536 -0.00544 2.10580 D36 -2.05887 -0.00122 0.00000 -0.01685 -0.01692 -2.07578 D37 -0.00071 0.00000 0.00000 0.00019 0.00019 -0.00052 D38 -2.11375 0.00121 0.00000 0.01165 0.01164 -2.10211 D39 -0.00067 0.00000 0.00000 0.00016 0.00016 -0.00050 D40 2.05749 0.00122 0.00000 0.01720 0.01727 2.07476 D41 -0.00053 0.00001 0.00000 0.00021 0.00021 -0.00032 D42 2.11256 -0.00120 0.00000 -0.01128 -0.01127 2.10129 D43 -2.11247 0.00002 0.00000 0.00576 0.00584 -2.10663 D44 -3.08388 -0.00084 0.00000 -0.00262 -0.00264 -3.08652 D45 1.03650 -0.00052 0.00000 -0.00176 -0.00182 1.03469 D46 -1.09014 0.00055 0.00000 0.01219 0.01217 -1.07797 D47 1.16915 -0.00018 0.00000 -0.00346 -0.00346 1.16569 D48 -0.99366 0.00015 0.00000 -0.00260 -0.00263 -0.99629 D49 -3.12030 0.00121 0.00000 0.01135 0.01135 -3.10895 D50 -0.95461 -0.00011 0.00000 -0.00085 -0.00097 -0.95559 D51 -3.11742 0.00021 0.00000 0.00001 -0.00015 -3.11757 D52 1.03913 0.00128 0.00000 0.01396 0.01383 1.05296 D53 3.00624 -0.00031 0.00000 0.00767 0.00777 3.01401 D54 -1.25060 0.00280 0.00000 0.06551 0.06506 -1.18555 D55 0.97658 -0.00057 0.00000 -0.00285 -0.00270 0.97388 D56 0.99408 -0.00205 0.00000 -0.00722 -0.00716 0.98692 D57 3.02042 0.00106 0.00000 0.05063 0.05012 3.07054 D58 -1.03558 -0.00231 0.00000 -0.01774 -0.01763 -1.05321 D59 -1.13458 -0.00106 0.00000 -0.00002 0.00003 -1.13454 D60 0.89177 0.00204 0.00000 0.05782 0.05732 0.94908 D61 3.11895 -0.00133 0.00000 -0.01055 -0.01044 3.10851 D62 -1.88068 -0.00138 0.00000 -0.01082 -0.01070 -1.89138 D63 2.29494 -0.00105 0.00000 -0.01436 -0.01523 2.27971 D64 0.19603 -0.00027 0.00000 -0.00037 -0.00031 0.19572 D65 -0.32260 -0.00043 0.00000 -0.00393 -0.00405 -0.32664 D66 -2.33021 -0.00480 0.00000 -0.06148 -0.06214 -2.39235 D67 1.75085 0.00334 0.00000 0.03529 0.03560 1.78644 D68 1.88022 0.00139 0.00000 0.01105 0.01092 1.89115 D69 -0.19672 0.00027 0.00000 0.00072 0.00065 -0.19607 D70 -2.29568 0.00107 0.00000 0.01475 0.01563 -2.28005 D71 0.32285 0.00043 0.00000 0.00382 0.00394 0.32679 D72 2.33017 0.00484 0.00000 0.06168 0.06232 2.39249 D73 -1.75027 -0.00337 0.00000 -0.03570 -0.03600 -1.78627 D74 0.00001 0.00001 0.00000 0.00006 0.00006 0.00007 D75 2.10123 0.00308 0.00000 0.03230 0.03219 2.13342 D76 -2.20425 0.00445 0.00000 0.07271 0.07244 -2.13181 D77 -2.10081 -0.00308 0.00000 -0.03244 -0.03234 -2.13315 D78 0.00042 -0.00001 0.00000 -0.00021 -0.00021 0.00021 D79 1.97813 0.00137 0.00000 0.04020 0.04004 2.01816 D80 2.20438 -0.00444 0.00000 -0.07264 -0.07237 2.13201 D81 -1.97758 -0.00137 0.00000 -0.04040 -0.04024 -2.01781 D82 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.012679 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.100803 0.001800 NO RMS Displacement 0.021468 0.001200 NO Predicted change in Energy=-4.840347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986655 0.636277 -0.005047 2 1 0 -1.182911 0.028693 -0.409594 3 6 0 -1.986553 1.975105 -0.005412 4 1 0 -1.182711 2.582338 -0.410293 5 6 0 -3.209782 0.010104 0.631657 6 1 0 -3.183872 -1.082422 0.608458 7 6 0 -3.310895 2.083277 2.091963 8 1 0 -4.220953 2.482113 2.549583 9 1 0 -2.467879 2.473855 2.668936 10 6 0 -3.310730 0.529566 2.092439 11 1 0 -2.467324 0.139571 2.669238 12 1 0 -4.220459 0.130785 2.550771 13 6 0 -3.209594 2.601853 0.630890 14 1 0 -3.183481 3.694360 0.607046 15 8 0 -5.688751 2.450010 0.407312 16 8 0 -5.688955 0.162068 0.407662 17 6 0 -4.433457 2.082607 -0.168141 18 1 0 -4.415901 2.498019 -1.180006 19 6 0 -4.433520 0.529074 -0.167720 20 1 0 -4.415858 0.113099 -1.179350 21 6 0 -6.295108 1.306174 0.970789 22 1 0 -7.362122 1.306232 0.715906 23 1 0 -6.174907 1.306361 2.066561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085736 0.000000 3 C 1.338828 2.144231 0.000000 4 H 2.144225 2.553644 1.085736 0.000000 5 C 1.514439 2.278762 2.400703 3.436723 0.000000 6 H 2.182577 2.504966 3.340491 4.298019 1.093079 7 C 2.871388 3.873941 2.482854 3.322576 2.537866 8 H 3.863331 4.899560 3.431850 4.242855 3.288120 9 H 3.280008 4.136098 2.762710 3.338424 3.281920 10 C 2.482742 3.322447 2.871238 3.873758 1.553678 11 H 2.762166 3.337846 3.279342 4.135318 2.172498 12 H 3.431852 4.242745 3.863409 4.899584 2.172334 13 C 2.400725 3.436743 1.514438 2.278749 2.591749 14 H 3.340497 4.298017 2.182562 2.504925 3.684432 15 O 4.143088 5.180030 3.755282 4.581527 3.485507 16 O 3.755293 4.581499 4.143128 5.180057 2.493905 17 C 2.846982 3.852650 2.454664 3.297835 2.536203 18 H 3.278391 4.140451 2.748607 3.324619 3.305536 19 C 2.454608 3.297779 2.846927 3.852596 1.551085 20 H 2.748405 3.324395 3.278219 4.140269 2.178296 21 C 4.468085 5.447199 4.468118 5.447255 3.363635 22 H 5.464820 6.409486 5.464836 6.409516 4.350744 23 H 4.720384 5.716975 4.720445 5.717075 3.539943 6 7 8 9 10 6 H 0.000000 7 C 3.498367 0.000000 8 H 4.189202 1.093934 0.000000 9 H 4.171969 1.093675 1.757151 0.000000 10 C 2.194721 1.553712 2.202255 2.196134 0.000000 11 H 2.500705 2.196100 2.928658 2.334284 1.093676 12 H 2.513756 2.202280 2.351328 2.928391 1.093939 13 C 3.684433 1.553679 2.172226 2.172592 2.537859 14 H 4.776782 2.194721 2.513830 2.500622 3.498358 15 O 4.335084 2.937132 2.597073 3.935674 3.490379 16 O 2.804374 3.490427 3.482163 4.564324 2.937598 17 C 3.490269 2.523533 2.755138 3.473554 2.963558 18 H 4.187608 3.478337 3.734714 4.313900 3.975564 19 C 2.181969 2.963444 3.353100 3.961381 2.523683 20 H 2.478572 3.975429 4.422121 4.917022 3.478414 21 C 3.939094 3.281226 2.859640 4.346822 3.281422 22 H 4.814040 4.348537 3.822566 5.397341 4.348774 23 H 4.096173 2.967627 2.331017 3.932932 2.967759 11 12 13 14 15 11 H 0.000000 12 H 1.757156 0.000000 13 C 3.281564 3.288460 0.000000 14 H 4.171576 4.189566 1.093079 0.000000 15 O 4.564213 3.482687 2.493845 2.804404 0.000000 16 O 3.936260 2.598148 3.485629 4.335233 2.287942 17 C 3.961287 3.353724 1.551098 2.181995 1.428949 18 H 4.916901 4.422747 2.178371 2.478638 2.035197 19 C 3.473611 2.755762 2.536175 3.490258 2.365643 20 H 4.313829 3.735278 3.305441 4.187529 3.098210 21 C 4.347140 2.860428 3.363734 3.939285 1.411926 22 H 5.397746 3.823408 4.350787 4.814151 2.050276 23 H 3.933293 2.331588 3.540131 4.096505 2.073015 16 17 18 19 20 16 O 0.000000 17 C 2.365649 0.000000 18 H 3.098068 1.093959 0.000000 19 C 1.428942 1.553534 2.213996 0.000000 20 H 2.035137 2.214005 2.384920 1.093957 0.000000 21 C 1.411918 2.316410 3.094807 2.316376 3.094852 22 H 2.050272 3.156166 3.700684 3.156182 3.700816 23 H 2.073042 2.937533 3.879993 2.937451 3.879957 21 22 23 21 C 0.000000 22 H 1.097035 0.000000 23 H 1.102345 1.798263 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 -2.021104 0.669538 -0.663392 2 1 0 -2.825442 1.277020 -1.066911 3 6 0 -2.021128 -0.669291 -0.663576 4 1 0 -2.825493 -1.276624 -1.067265 5 6 0 -0.797136 1.295868 -0.028461 6 1 0 -0.823142 2.388389 -0.051772 7 6 0 -0.693886 -0.777102 1.431983 8 1 0 0.216825 -1.175823 1.888401 9 1 0 -1.536082 -1.167651 2.010172 10 6 0 -0.694142 0.776609 1.432250 11 1 0 -1.536774 1.166633 2.010161 12 1 0 0.216196 1.175505 1.889273 13 6 0 -0.797173 -1.295881 -0.028878 14 1 0 -0.823256 -2.388393 -0.052539 15 8 0 1.681664 -1.143924 -0.255899 16 8 0 1.681734 1.144019 -0.255857 17 6 0 0.425555 -0.776672 -0.829668 18 1 0 0.406628 -1.192221 -1.841451 19 6 0 0.425528 0.776862 -0.829456 20 1 0 0.406445 1.192699 -1.841117 21 6 0 2.288731 0.000024 0.306587 22 1 0 3.355393 -0.000006 0.050232 23 1 0 2.170042 -0.000022 1.402524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136793 1.1832586 1.0838701 Standard basis: 6-31G(d,p) (6D, 7F) 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 677.2279562886 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= 6.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000694 -0.000026 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601629352 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222127 -0.000625159 -0.000061337 2 1 0.000375584 0.000132433 -0.000130916 3 6 -0.000220719 0.000627560 -0.000062166 4 1 0.000375408 -0.000132567 -0.000131136 5 6 0.000512483 0.000691809 -0.000343308 6 1 -0.000172731 -0.000131195 0.000047501 7 6 0.000013312 0.000202652 0.000354897 8 1 -0.000086633 0.000056234 -0.000127315 9 1 0.000092880 0.000071343 -0.000149138 10 6 0.000012417 -0.000202742 0.000356177 11 1 0.000088737 -0.000074131 -0.000144553 12 1 -0.000090450 -0.000053158 -0.000133107 13 6 0.000508062 -0.000691425 -0.000343787 14 1 -0.000175092 0.000131229 0.000047832 15 8 0.000043402 0.000672884 -0.000130013 16 8 0.000043768 -0.000668779 -0.000116470 17 6 -0.001125528 0.001137070 0.000747910 18 1 0.000939868 -0.000671316 -0.000359271 19 6 -0.001130713 -0.001145800 0.000737603 20 1 0.000941165 0.000674801 -0.000361844 21 6 -0.000026744 0.000001529 -0.000788906 22 1 -0.000247168 -0.000001360 0.000772325 23 1 -0.000449181 -0.000001912 0.000319021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145800 RMS 0.000469722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650634 RMS 0.000195345 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-03 DEPred=-4.84D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2322D-01 Trust test= 9.76D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00342 0.00363 0.01060 0.01362 Eigenvalues --- 0.01960 0.02273 0.02393 0.02586 0.03378 Eigenvalues --- 0.03495 0.03941 0.03981 0.04244 0.04362 Eigenvalues --- 0.04451 0.04797 0.05605 0.06127 0.06606 Eigenvalues --- 0.06855 0.06904 0.07884 0.08009 0.08216 Eigenvalues --- 0.08788 0.08794 0.09526 0.09919 0.10051 Eigenvalues --- 0.10246 0.10785 0.10970 0.11170 0.12243 Eigenvalues --- 0.16854 0.17471 0.19440 0.19522 0.21869 Eigenvalues --- 0.22510 0.24059 0.24561 0.25137 0.25298 Eigenvalues --- 0.26497 0.27917 0.28697 0.29671 0.31115 Eigenvalues --- 0.31258 0.31291 0.31444 0.31516 0.31652 Eigenvalues --- 0.32080 0.32146 0.32465 0.33903 0.37432 Eigenvalues --- 0.37512 0.37658 0.52195 RFO step: Lambda=-7.23773510D-05 EMin= 3.28800311D-03 Quartic linear search produced a step of 0.05672. Iteration 1 RMS(Cart)= 0.00380903 RMS(Int)= 0.00003664 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 0.00025 0.00081 -0.00014 0.00067 2.05242 R2 2.53002 0.00011 -0.00034 0.00119 0.00084 2.53086 R3 2.86187 0.00005 -0.00036 -0.00004 -0.00040 2.86148 R4 2.05174 0.00025 0.00081 -0.00014 0.00067 2.05242 R5 2.86187 0.00005 -0.00035 -0.00004 -0.00039 2.86148 R6 2.06562 0.00013 -0.00151 0.00215 0.00065 2.06627 R7 2.93603 0.00009 0.00032 0.00020 0.00051 2.93653 R8 2.93113 0.00011 -0.00029 0.00045 0.00018 2.93130 R9 2.06723 0.00004 -0.00116 0.00141 0.00024 2.06748 R10 2.06675 0.00002 -0.00106 0.00107 0.00000 2.06675 R11 2.93609 0.00038 0.00102 -0.00033 0.00067 2.93676 R12 2.93603 0.00009 0.00032 0.00020 0.00051 2.93654 R13 2.06675 0.00002 -0.00106 0.00107 0.00000 2.06675 R14 2.06724 0.00004 -0.00116 0.00139 0.00023 2.06747 R15 2.06562 0.00013 -0.00151 0.00215 0.00065 2.06627 R16 2.93115 0.00011 -0.00028 0.00042 0.00015 2.93130 R17 2.70032 0.00032 -0.00159 -0.00042 -0.00201 2.69831 R18 2.66815 0.00065 -0.00286 0.00554 0.00270 2.67086 R19 2.70031 0.00033 -0.00159 -0.00041 -0.00200 2.69831 R20 2.66814 0.00065 -0.00285 0.00555 0.00272 2.67085 R21 2.06728 0.00009 -0.00138 0.00190 0.00052 2.06780 R22 2.93575 0.00038 -0.00044 0.00263 0.00221 2.93796 R23 2.06728 0.00009 -0.00138 0.00191 0.00052 2.06780 R24 2.07310 0.00006 -0.00026 0.00016 -0.00010 2.07300 R25 2.08313 0.00027 0.00034 0.00049 0.00083 2.08396 A1 2.16452 -0.00033 -0.00220 -0.00065 -0.00284 2.16167 A2 2.12134 0.00035 0.00234 0.00091 0.00326 2.12459 A3 1.99725 -0.00002 -0.00015 -0.00029 -0.00044 1.99681 A4 2.16451 -0.00033 -0.00220 -0.00064 -0.00283 2.16168 A5 1.99728 -0.00002 -0.00014 -0.00031 -0.00047 1.99681 A6 2.12132 0.00035 0.00234 0.00093 0.00327 2.12459 A7 1.96621 -0.00007 -0.00048 0.00165 0.00116 1.96738 A8 1.88548 0.00005 0.00066 0.00038 0.00105 1.88653 A9 1.85687 0.00011 0.00065 -0.00085 -0.00020 1.85666 A10 1.93443 0.00003 0.00018 -0.00157 -0.00140 1.93302 A11 1.92003 -0.00011 -0.00045 -0.00104 -0.00149 1.91854 A12 1.89803 0.00000 -0.00054 0.00152 0.00099 1.89902 A13 1.86539 0.00005 0.00036 0.00100 0.00136 1.86675 A14 1.94394 0.00009 0.00044 0.00002 0.00045 1.94439 A15 1.90281 -0.00006 -0.00023 -0.00110 -0.00133 1.90147 A16 1.93572 0.00007 0.00037 0.00057 0.00093 1.93666 A17 1.90356 -0.00008 -0.00046 -0.00048 -0.00093 1.90262 A18 1.91140 -0.00007 -0.00048 -0.00003 -0.00051 1.91089 A19 1.91141 -0.00007 -0.00048 -0.00004 -0.00052 1.91089 A20 1.90343 -0.00008 -0.00046 -0.00035 -0.00081 1.90262 A21 1.90295 -0.00006 -0.00023 -0.00124 -0.00147 1.90147 A22 1.93567 0.00007 0.00037 0.00061 0.00098 1.93665 A23 1.94397 0.00009 0.00044 -0.00001 0.00042 1.94440 A24 1.86539 0.00005 0.00036 0.00100 0.00136 1.86675 A25 1.88561 0.00005 0.00066 0.00026 0.00093 1.88653 A26 1.96619 -0.00007 -0.00048 0.00167 0.00119 1.96738 A27 1.85692 0.00011 0.00065 -0.00090 -0.00025 1.85666 A28 1.93443 0.00002 0.00018 -0.00157 -0.00140 1.93303 A29 1.89785 0.00000 -0.00054 0.00169 0.00116 1.89901 A30 1.92005 -0.00010 -0.00045 -0.00106 -0.00151 1.91854 A31 1.90677 -0.00005 -0.00024 -0.00253 -0.00276 1.90400 A32 1.90674 -0.00005 -0.00023 -0.00252 -0.00274 1.90400 A33 1.98190 0.00020 0.00176 0.00387 0.00563 1.98752 A34 1.91421 -0.00021 -0.00209 -0.00290 -0.00512 1.90909 A35 1.91203 -0.00007 -0.00014 -0.00058 -0.00073 1.91130 A36 1.86393 0.00028 0.00278 0.00563 0.00846 1.87239 A37 1.83068 0.00008 -0.00031 0.00105 0.00073 1.83141 A38 1.96058 -0.00026 -0.00176 -0.00693 -0.00877 1.95180 A39 1.98199 0.00019 0.00176 0.00379 0.00554 1.98753 A40 1.91208 -0.00007 -0.00014 -0.00063 -0.00077 1.91130 A41 1.91412 -0.00021 -0.00209 -0.00281 -0.00504 1.90908 A42 1.83069 0.00008 -0.00033 0.00106 0.00071 1.83141 A43 1.86386 0.00028 0.00280 0.00568 0.00853 1.87239 A44 1.96059 -0.00026 -0.00176 -0.00694 -0.00879 1.95180 A45 1.88906 -0.00005 0.00106 -0.00068 0.00034 1.88941 A46 1.90174 0.00027 0.00163 0.00075 0.00232 1.90406 A47 1.92809 0.00009 0.00092 -0.00033 0.00058 1.92866 A48 1.90175 0.00027 0.00161 0.00077 0.00232 1.90406 A49 1.92814 0.00008 0.00089 -0.00035 0.00053 1.92866 A50 1.91454 -0.00064 -0.00580 -0.00014 -0.00594 1.90860 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12822 -0.00001 -0.00017 0.00198 0.00181 -3.12641 D3 3.12818 0.00001 0.00017 -0.00194 -0.00177 3.12641 D4 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00001 D5 -0.02181 -0.00008 -0.00048 -0.00125 -0.00172 -0.02354 D6 2.12082 -0.00006 -0.00009 -0.00189 -0.00199 2.11883 D7 -2.12695 0.00002 -0.00008 -0.00037 -0.00043 -2.12738 D8 3.13283 -0.00008 -0.00060 0.00065 0.00006 3.13289 D9 -1.00773 -0.00006 -0.00022 0.00001 -0.00021 -1.00793 D10 1.02769 0.00002 -0.00020 0.00153 0.00135 1.02904 D11 1.00768 0.00006 0.00022 0.00003 0.00026 1.00793 D12 -3.13280 0.00008 0.00060 -0.00067 -0.00009 -3.13288 D13 -1.02762 -0.00002 0.00020 -0.00160 -0.00142 -1.02904 D14 -2.12091 0.00006 0.00010 0.00197 0.00207 -2.11883 D15 0.02180 0.00008 0.00048 0.00126 0.00173 0.02353 D16 2.12698 -0.00002 0.00007 0.00033 0.00040 2.12737 D17 0.95607 0.00003 0.00004 -0.00004 0.00001 0.95608 D18 -1.16508 0.00004 0.00018 -0.00054 -0.00036 -1.16544 D19 3.08713 0.00006 0.00013 -0.00086 -0.00072 3.08641 D20 3.11799 -0.00001 0.00000 0.00126 0.00127 3.11926 D21 0.99685 0.00000 0.00014 0.00075 0.00089 0.99774 D22 -1.03413 0.00002 0.00009 0.00044 0.00053 -1.03360 D23 -1.05245 -0.00013 -0.00080 -0.00002 -0.00082 -1.05326 D24 3.10960 -0.00012 -0.00066 -0.00053 -0.00119 3.10840 D25 1.07861 -0.00009 -0.00070 -0.00085 -0.00155 1.07706 D26 -3.01424 -0.00017 -0.00043 -0.00446 -0.00490 -3.01913 D27 -0.97400 0.00001 0.00015 -0.00121 -0.00107 -0.97507 D28 1.18541 -0.00051 -0.00370 -0.01220 -0.01586 1.16956 D29 1.13433 -0.00009 0.00001 -0.00532 -0.00532 1.12902 D30 -3.10862 0.00009 0.00059 -0.00207 -0.00150 -3.11011 D31 -0.94920 -0.00043 -0.00326 -0.01306 -0.01628 -0.96548 D32 -0.98723 -0.00005 0.00042 -0.00371 -0.00329 -0.99052 D33 1.05301 0.00013 0.00100 -0.00046 0.00053 1.05354 D34 -3.07076 -0.00039 -0.00285 -0.01145 -0.01425 -3.08501 D35 2.10580 -0.00005 -0.00031 -0.00110 -0.00142 2.10438 D36 -2.07578 -0.00016 -0.00096 -0.00117 -0.00214 -2.07792 D37 -0.00052 0.00000 0.00001 0.00049 0.00050 -0.00002 D38 -2.10211 0.00011 0.00066 0.00054 0.00120 -2.10091 D39 -0.00050 0.00000 0.00001 0.00047 0.00048 -0.00002 D40 2.07476 0.00016 0.00098 0.00213 0.00312 2.07788 D41 -0.00032 0.00000 0.00001 0.00029 0.00030 -0.00002 D42 2.10129 -0.00010 -0.00064 0.00022 -0.00042 2.10087 D43 -2.10663 0.00006 0.00033 0.00188 0.00222 -2.10441 D44 -3.08652 -0.00006 -0.00015 0.00030 0.00014 -3.08638 D45 1.03469 -0.00002 -0.00010 -0.00095 -0.00106 1.03363 D46 -1.07797 0.00009 0.00069 0.00025 0.00094 -1.07703 D47 1.16569 -0.00004 -0.00020 -0.00002 -0.00022 1.16547 D48 -0.99629 0.00000 -0.00015 -0.00127 -0.00142 -0.99771 D49 -3.10895 0.00011 0.00064 -0.00007 0.00058 -3.10837 D50 -0.95559 -0.00003 -0.00006 -0.00040 -0.00047 -0.95605 D51 -3.11757 0.00001 -0.00001 -0.00165 -0.00167 -3.11924 D52 1.05296 0.00013 0.00078 -0.00045 0.00033 1.05329 D53 3.01401 0.00017 0.00044 0.00468 0.00513 3.01914 D54 -1.18555 0.00051 0.00369 0.01235 0.01601 -1.16954 D55 0.97388 -0.00001 -0.00015 0.00135 0.00121 0.97509 D56 0.98692 0.00005 -0.00041 0.00401 0.00360 0.99052 D57 3.07054 0.00039 0.00284 0.01168 0.01448 3.08503 D58 -1.05321 -0.00013 -0.00100 0.00068 -0.00032 -1.05353 D59 -1.13454 0.00009 0.00000 0.00552 0.00553 -1.12901 D60 0.94908 0.00043 0.00325 0.01320 0.01641 0.96549 D61 3.10851 -0.00009 -0.00059 0.00219 0.00161 3.11013 D62 -1.89138 -0.00008 -0.00061 0.00375 0.00314 -1.88824 D63 2.27971 -0.00013 -0.00086 0.00111 0.00017 2.27988 D64 0.19572 0.00000 -0.00002 0.00587 0.00586 0.20158 D65 -0.32664 0.00003 -0.00023 -0.00955 -0.00980 -0.33644 D66 -2.39235 -0.00042 -0.00352 -0.01051 -0.01408 -2.40643 D67 1.78644 0.00015 0.00202 -0.01061 -0.00858 1.77786 D68 1.89115 0.00008 0.00062 -0.00352 -0.00290 1.88825 D69 -0.19607 0.00001 0.00004 -0.00553 -0.00550 -0.20157 D70 -2.28005 0.00013 0.00089 -0.00079 0.00017 -2.27987 D71 0.32679 -0.00003 0.00022 0.00941 0.00965 0.33644 D72 2.39249 0.00042 0.00353 0.01036 0.01393 2.40642 D73 -1.78627 -0.00015 -0.00204 0.01046 0.00840 -1.77787 D74 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D75 2.13342 0.00024 0.00183 0.00471 0.00652 2.13994 D76 -2.13181 0.00050 0.00411 0.00866 0.01273 -2.11908 D77 -2.13315 -0.00024 -0.00183 -0.00499 -0.00681 -2.13996 D78 0.00021 0.00000 -0.00001 -0.00020 -0.00021 0.00000 D79 2.01816 0.00025 0.00227 0.00375 0.00599 2.02416 D80 2.13201 -0.00050 -0.00410 -0.00889 -0.01295 2.11906 D81 -2.01781 -0.00025 -0.00228 -0.00410 -0.00636 -2.02417 D82 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.019067 0.001800 NO RMS Displacement 0.003814 0.001200 NO Predicted change in Energy=-5.256882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988782 0.636126 -0.006358 2 1 0 -1.183343 0.030934 -0.412076 3 6 0 -1.988741 1.975400 -0.006738 4 1 0 -1.183265 2.580313 -0.412800 5 6 0 -3.210608 0.010595 0.632968 6 1 0 -3.186210 -1.082324 0.610589 7 6 0 -3.309458 2.083435 2.093975 8 1 0 -4.219423 2.482881 2.551554 9 1 0 -2.465199 2.474848 2.668563 10 6 0 -3.309491 0.529370 2.094422 11 1 0 -2.465233 0.138256 2.669216 12 1 0 -4.219459 0.130220 2.552247 13 6 0 -3.210532 2.601372 0.632227 14 1 0 -3.186066 3.694277 0.609224 15 8 0 -5.692953 2.451275 0.401782 16 8 0 -5.693027 0.160724 0.402452 17 6 0 -4.435534 2.083145 -0.165870 18 1 0 -4.405811 2.489744 -1.181322 19 6 0 -4.435585 0.528444 -0.165418 20 1 0 -4.405900 0.121251 -1.180633 21 6 0 -6.297343 1.306184 0.968399 22 1 0 -7.366524 1.306150 0.722992 23 1 0 -6.173891 1.306501 2.064251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086092 0.000000 3 C 1.339274 2.143342 0.000000 4 H 2.143342 2.549379 1.086093 0.000000 5 C 1.514228 2.280864 2.400551 3.436161 0.000000 6 H 2.183468 2.509316 3.341363 4.298143 1.093421 7 C 2.872332 3.874716 2.483740 3.324381 2.537908 8 H 3.863830 4.900299 3.431959 4.244425 3.287990 9 H 3.280712 4.135965 2.762914 3.339053 3.282045 10 C 2.483736 3.324376 2.872326 3.874708 1.553947 11 H 2.762893 3.339030 3.280682 4.135929 2.172138 12 H 3.431956 4.244417 3.863832 4.900300 2.171571 13 C 2.400552 3.436162 1.514229 2.280863 2.590776 14 H 3.341364 4.298143 2.183469 2.509315 3.683840 15 O 4.145145 5.182374 3.756931 4.584482 3.488896 16 O 3.756935 4.584491 4.145145 5.182374 2.497615 17 C 2.847086 3.853431 2.454329 3.299304 2.536542 18 H 3.264731 4.125747 2.736134 3.314157 3.296413 19 C 2.454331 3.299309 2.847088 3.853434 1.551179 20 H 2.736142 3.314168 3.264744 4.125764 2.174883 21 C 4.467978 5.448392 4.467975 5.448386 3.364371 22 H 5.468180 6.414537 5.468176 6.414531 4.354101 23 H 4.717199 5.715316 4.717193 5.715307 3.536804 6 7 8 9 10 6 H 0.000000 7 C 3.498236 0.000000 8 H 4.188743 1.094062 0.000000 9 H 4.172360 1.093677 1.758140 0.000000 10 C 2.194201 1.554065 2.202987 2.197123 0.000000 11 H 2.499513 2.197120 2.930579 2.336592 1.093677 12 H 2.511554 2.202990 2.352661 2.930570 1.094060 13 C 3.683840 1.553948 2.171571 2.172140 2.537912 14 H 4.776601 2.194202 2.511563 2.499506 3.498239 15 O 4.337474 2.946162 2.606494 3.944267 3.498519 16 O 2.805819 3.498495 3.490353 4.572669 2.946168 17 C 3.490543 2.524865 2.755156 3.474141 2.964980 18 H 4.178283 3.477736 3.737533 4.311358 3.971836 19 C 2.181215 2.964965 3.353877 3.962620 2.524869 20 H 2.478853 3.971827 4.420553 4.911420 3.477737 21 C 3.938547 3.286106 2.865091 4.352202 3.286127 22 H 4.815855 4.352419 3.825256 5.401304 4.352439 23 H 4.092170 2.968077 2.332655 3.935051 2.968102 11 12 13 14 15 11 H 0.000000 12 H 1.758140 0.000000 13 C 3.282032 3.288009 0.000000 14 H 4.172343 4.188763 1.093421 0.000000 15 O 4.572689 3.490412 2.497608 2.805809 0.000000 16 O 3.944284 2.606521 3.488888 4.337465 2.290551 17 C 3.962624 3.353917 1.551176 2.181212 1.427883 18 H 4.911413 4.420590 2.174882 2.478857 2.040694 19 C 3.474144 2.755175 2.536538 3.490540 2.366425 20 H 4.311358 3.737543 3.296416 4.178288 3.096700 21 C 4.352229 2.865147 3.364361 3.938532 1.413356 22 H 5.401334 3.825310 4.354091 4.815840 2.053126 23 H 3.935088 2.332719 3.536790 4.092148 2.074997 16 17 18 19 20 16 O 0.000000 17 C 2.366428 0.000000 18 H 3.096708 1.094235 0.000000 19 C 1.427884 1.554701 2.208992 0.000000 20 H 2.040689 2.208993 2.368493 1.094234 0.000000 21 C 1.413355 2.314426 3.098388 2.314425 3.098381 22 H 2.053128 3.159826 3.713909 3.159825 3.713902 23 H 2.074997 2.932320 3.880711 2.932320 3.880707 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102784 1.794812 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 -2.019168 0.669621 -0.667603 2 1 0 -2.824520 1.274664 -1.073717 3 6 0 -2.019162 -0.669653 -0.667584 4 1 0 -2.824507 -1.274715 -1.073681 5 6 0 -0.797535 1.295386 -0.028135 6 1 0 -0.821966 2.388298 -0.050846 7 6 0 -0.699003 -0.777015 1.433516 8 1 0 0.210853 -1.176293 1.891457 9 1 0 -1.543403 -1.168287 2.007993 10 6 0 -0.699026 0.777050 1.433499 11 1 0 -1.543451 1.168305 2.007951 12 1 0 0.210806 1.176369 1.891449 13 6 0 -0.797520 -1.295390 -0.028105 14 1 0 -0.821940 -2.388303 -0.050789 15 8 0 1.684958 -1.145274 -0.257929 16 8 0 1.684951 1.145277 -0.257942 17 6 0 0.427678 -0.777358 -0.826028 18 1 0 0.398242 -1.184260 -1.841367 19 6 0 0.427674 0.777344 -0.826038 20 1 0 0.398246 1.184232 -1.841383 21 6 0 2.289155 0.000007 0.308509 22 1 0 3.358402 0.000006 0.063387 23 1 0 2.165410 0.000012 1.404328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118496 1.1816273 1.0827605 Standard basis: 6-31G(d,p) (6D, 7F) 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 676.9763663275 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= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000662 0.000005 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678820 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008629 -0.000031235 -0.000011607 2 1 0.000007525 0.000004108 0.000000315 3 6 0.000008557 0.000031913 -0.000011839 4 1 0.000007576 -0.000004278 0.000000288 5 6 0.000003969 -0.000024962 0.000038318 6 1 0.000000617 0.000031851 0.000000330 7 6 -0.000003688 0.000028783 0.000034506 8 1 0.000015733 -0.000003855 -0.000012768 9 1 -0.000001982 0.000001741 -0.000008038 10 6 -0.000002430 -0.000028043 0.000033764 11 1 -0.000002076 -0.000002089 -0.000008053 12 1 0.000014613 0.000004116 -0.000012404 13 6 0.000005148 0.000024596 0.000038738 14 1 0.000000715 -0.000031809 0.000000491 15 8 -0.000165775 -0.000128330 0.000105936 16 8 -0.000165155 0.000128848 0.000106312 17 6 0.000147168 0.000019794 -0.000066734 18 1 -0.000079763 -0.000000056 0.000025269 19 6 0.000147527 -0.000021233 -0.000067398 20 1 -0.000079205 0.000000213 0.000024884 21 6 0.000106340 0.000000224 -0.000247498 22 1 0.000009606 -0.000000221 0.000035953 23 1 0.000016353 -0.000000076 0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247498 RMS 0.000062028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159804 RMS 0.000026233 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.95D-05 DEPred=-5.26D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.4853D-01 1.7844D-01 Trust test= 9.41D-01 RLast= 5.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00328 0.00342 0.00363 0.01059 0.01362 Eigenvalues --- 0.01960 0.02273 0.02393 0.02707 0.03377 Eigenvalues --- 0.03494 0.03955 0.03981 0.04238 0.04421 Eigenvalues --- 0.04451 0.04796 0.05656 0.06126 0.06580 Eigenvalues --- 0.06855 0.06901 0.07884 0.07945 0.08221 Eigenvalues --- 0.08787 0.08809 0.09525 0.09918 0.10051 Eigenvalues --- 0.10247 0.10785 0.10924 0.11170 0.12242 Eigenvalues --- 0.16851 0.17477 0.19440 0.19521 0.21869 Eigenvalues --- 0.22504 0.24058 0.24554 0.25136 0.25293 Eigenvalues --- 0.26489 0.28106 0.28695 0.29629 0.31113 Eigenvalues --- 0.31258 0.31291 0.31442 0.31516 0.31652 Eigenvalues --- 0.32080 0.32145 0.32462 0.33967 0.37400 Eigenvalues --- 0.37499 0.37658 0.52188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.47541668D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96669 0.03331 Iteration 1 RMS(Cart)= 0.00022806 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05242 0.00000 -0.00002 0.00003 0.00001 2.05243 R2 2.53086 0.00003 -0.00003 0.00008 0.00006 2.53092 R3 2.86148 0.00002 0.00001 0.00006 0.00007 2.86155 R4 2.05242 0.00000 -0.00002 0.00003 0.00001 2.05243 R5 2.86148 0.00002 0.00001 0.00006 0.00007 2.86155 R6 2.06627 -0.00003 -0.00002 -0.00008 -0.00010 2.06617 R7 2.93653 0.00001 -0.00002 0.00007 0.00005 2.93658 R8 2.93130 0.00005 -0.00001 0.00004 0.00003 2.93134 R9 2.06748 -0.00002 -0.00001 -0.00006 -0.00007 2.06741 R10 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R11 2.93676 0.00001 -0.00002 0.00010 0.00008 2.93684 R12 2.93654 0.00001 -0.00002 0.00007 0.00005 2.93658 R13 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R14 2.06747 -0.00002 -0.00001 -0.00006 -0.00006 2.06741 R15 2.06627 -0.00003 -0.00002 -0.00008 -0.00010 2.06617 R16 2.93130 0.00005 0.00000 0.00004 0.00004 2.93133 R17 2.69831 0.00008 0.00007 0.00043 0.00050 2.69881 R18 2.67086 -0.00016 -0.00009 -0.00057 -0.00066 2.67020 R19 2.69831 0.00008 0.00007 0.00043 0.00050 2.69880 R20 2.67085 -0.00016 -0.00009 -0.00056 -0.00065 2.67020 R21 2.06780 -0.00003 -0.00002 -0.00010 -0.00012 2.06769 R22 2.93796 0.00000 -0.00007 0.00017 0.00009 2.93805 R23 2.06780 -0.00003 -0.00002 -0.00010 -0.00012 2.06769 R24 2.07300 -0.00002 0.00000 0.00000 0.00000 2.07300 R25 2.08396 0.00000 -0.00003 0.00014 0.00011 2.08407 A1 2.16167 0.00000 0.00009 -0.00016 -0.00007 2.16161 A2 2.12459 0.00001 -0.00011 0.00019 0.00008 2.12467 A3 1.99681 -0.00001 0.00001 -0.00003 -0.00001 1.99680 A4 2.16168 0.00000 0.00009 -0.00016 -0.00007 2.16161 A5 1.99681 -0.00001 0.00002 -0.00003 -0.00001 1.99680 A6 2.12459 0.00001 -0.00011 0.00019 0.00008 2.12467 A7 1.96738 0.00000 -0.00004 0.00001 -0.00003 1.96735 A8 1.88653 0.00000 -0.00003 0.00002 -0.00001 1.88652 A9 1.85666 -0.00001 0.00001 -0.00005 -0.00004 1.85662 A10 1.93302 -0.00001 0.00005 -0.00007 -0.00003 1.93300 A11 1.91854 0.00000 0.00005 -0.00004 0.00001 1.91855 A12 1.89902 0.00002 -0.00003 0.00013 0.00009 1.89911 A13 1.86675 0.00000 -0.00005 0.00012 0.00007 1.86683 A14 1.94439 0.00000 -0.00001 0.00004 0.00002 1.94442 A15 1.90147 0.00000 0.00004 -0.00009 -0.00004 1.90143 A16 1.93666 0.00001 -0.00003 0.00008 0.00004 1.93670 A17 1.90262 0.00000 0.00003 -0.00012 -0.00009 1.90253 A18 1.91089 0.00000 0.00002 -0.00003 -0.00001 1.91088 A19 1.91089 0.00000 0.00002 -0.00003 -0.00001 1.91088 A20 1.90262 0.00000 0.00003 -0.00012 -0.00009 1.90253 A21 1.90147 0.00000 0.00005 -0.00009 -0.00004 1.90143 A22 1.93665 0.00001 -0.00003 0.00008 0.00005 1.93670 A23 1.94440 0.00000 -0.00001 0.00003 0.00002 1.94442 A24 1.86675 0.00000 -0.00005 0.00012 0.00007 1.86683 A25 1.88653 0.00000 -0.00003 0.00002 -0.00002 1.88652 A26 1.96738 0.00000 -0.00004 0.00001 -0.00003 1.96735 A27 1.85666 -0.00001 0.00001 -0.00005 -0.00004 1.85662 A28 1.93303 -0.00001 0.00005 -0.00007 -0.00003 1.93300 A29 1.89901 0.00002 -0.00004 0.00013 0.00010 1.89911 A30 1.91854 0.00000 0.00005 -0.00004 0.00002 1.91855 A31 1.90400 0.00001 0.00009 -0.00008 0.00001 1.90401 A32 1.90400 0.00001 0.00009 -0.00008 0.00001 1.90401 A33 1.98752 0.00004 -0.00019 0.00028 0.00009 1.98762 A34 1.90909 0.00002 0.00017 0.00037 0.00054 1.90963 A35 1.91130 0.00000 0.00002 -0.00003 -0.00001 1.91129 A36 1.87239 -0.00003 -0.00028 -0.00037 -0.00065 1.87174 A37 1.83141 -0.00004 -0.00002 -0.00018 -0.00020 1.83120 A38 1.95180 0.00001 0.00029 -0.00010 0.00019 1.95200 A39 1.98753 0.00004 -0.00018 0.00028 0.00009 1.98762 A40 1.91130 0.00000 0.00003 -0.00004 -0.00001 1.91129 A41 1.90908 0.00002 0.00017 0.00037 0.00054 1.90963 A42 1.83141 -0.00004 -0.00002 -0.00018 -0.00021 1.83120 A43 1.87239 -0.00003 -0.00028 -0.00036 -0.00065 1.87174 A44 1.95180 0.00001 0.00029 -0.00010 0.00019 1.95200 A45 1.88941 0.00006 -0.00001 0.00023 0.00022 1.88963 A46 1.90406 0.00000 -0.00008 0.00028 0.00020 1.90426 A47 1.92866 -0.00003 -0.00002 -0.00007 -0.00009 1.92857 A48 1.90406 0.00000 -0.00008 0.00027 0.00019 1.90426 A49 1.92866 -0.00003 -0.00002 -0.00007 -0.00009 1.92857 A50 1.90860 -0.00001 0.00020 -0.00062 -0.00042 1.90818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12641 0.00001 -0.00006 0.00025 0.00019 -3.12622 D3 3.12641 -0.00001 0.00006 -0.00025 -0.00019 3.12622 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.02354 0.00000 0.00006 -0.00021 -0.00016 -0.02369 D6 2.11883 -0.00001 0.00007 -0.00028 -0.00021 2.11861 D7 -2.12738 0.00001 0.00001 -0.00015 -0.00013 -2.12751 D8 3.13289 0.00001 0.00000 0.00003 0.00003 3.13291 D9 -1.00793 0.00000 0.00001 -0.00004 -0.00003 -1.00797 D10 1.02904 0.00001 -0.00005 0.00009 0.00005 1.02909 D11 1.00793 0.00000 -0.00001 0.00004 0.00003 1.00797 D12 -3.13288 -0.00001 0.00000 -0.00003 -0.00003 -3.13291 D13 -1.02904 -0.00001 0.00005 -0.00010 -0.00005 -1.02909 D14 -2.11883 0.00001 -0.00007 0.00029 0.00022 -2.11861 D15 0.02353 0.00000 -0.00006 0.00022 0.00016 0.02369 D16 2.12737 -0.00001 -0.00001 0.00015 0.00014 2.12751 D17 0.95608 0.00001 0.00000 0.00002 0.00002 0.95610 D18 -1.16544 0.00000 0.00001 0.00001 0.00002 -1.16542 D19 3.08641 0.00000 0.00002 -0.00002 0.00001 3.08641 D20 3.11926 0.00001 -0.00004 0.00000 -0.00004 3.11922 D21 0.99774 0.00000 -0.00003 -0.00001 -0.00004 0.99771 D22 -1.03360 0.00000 -0.00002 -0.00003 -0.00005 -1.03365 D23 -1.05326 0.00001 0.00003 0.00000 0.00002 -1.05324 D24 3.10840 0.00000 0.00004 -0.00001 0.00003 3.10843 D25 1.07706 0.00000 0.00005 -0.00004 0.00001 1.07707 D26 -3.01913 0.00002 0.00016 -0.00001 0.00016 -3.01897 D27 -0.97507 -0.00001 0.00004 -0.00009 -0.00005 -0.97513 D28 1.16956 0.00001 0.00053 0.00001 0.00053 1.17009 D29 1.12902 0.00002 0.00018 0.00003 0.00020 1.12922 D30 -3.11011 -0.00001 0.00005 -0.00006 -0.00001 -3.11012 D31 -0.96548 0.00001 0.00054 0.00004 0.00058 -0.96490 D32 -0.99052 0.00002 0.00011 0.00006 0.00017 -0.99035 D33 1.05354 -0.00001 -0.00002 -0.00002 -0.00004 1.05350 D34 -3.08501 0.00002 0.00047 0.00007 0.00055 -3.08447 D35 2.10438 -0.00001 0.00005 -0.00008 -0.00003 2.10435 D36 -2.07792 -0.00001 0.00007 -0.00019 -0.00011 -2.07803 D37 -0.00002 0.00000 -0.00002 0.00004 0.00002 0.00000 D38 -2.10091 0.00000 -0.00004 0.00015 0.00011 -2.10080 D39 -0.00002 0.00000 -0.00002 0.00004 0.00002 0.00000 D40 2.07788 0.00000 -0.00010 0.00026 0.00016 2.07804 D41 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D42 2.10087 0.00000 0.00001 -0.00008 -0.00007 2.10080 D43 -2.10441 0.00001 -0.00007 0.00014 0.00007 -2.10435 D44 -3.08638 0.00000 0.00000 -0.00003 -0.00004 -3.08641 D45 1.03363 0.00000 0.00004 -0.00001 0.00002 1.03365 D46 -1.07703 0.00000 -0.00003 -0.00001 -0.00004 -1.07708 D47 1.16547 0.00000 0.00001 -0.00006 -0.00005 1.16542 D48 -0.99771 0.00000 0.00005 -0.00004 0.00001 -0.99771 D49 -3.10837 0.00000 -0.00002 -0.00004 -0.00006 -3.10843 D50 -0.95605 -0.00001 0.00002 -0.00006 -0.00004 -0.95610 D51 -3.11924 -0.00001 0.00006 -0.00004 0.00002 -3.11922 D52 1.05329 -0.00001 -0.00001 -0.00004 -0.00005 1.05324 D53 3.01914 -0.00002 -0.00017 0.00001 -0.00016 3.01897 D54 -1.16954 -0.00001 -0.00053 -0.00001 -0.00055 -1.17009 D55 0.97509 0.00001 -0.00004 0.00008 0.00004 0.97513 D56 0.99052 -0.00002 -0.00012 -0.00005 -0.00017 0.99035 D57 3.08503 -0.00002 -0.00048 -0.00007 -0.00056 3.08447 D58 -1.05353 0.00001 0.00001 0.00002 0.00003 -1.05350 D59 -1.12901 -0.00002 -0.00018 -0.00002 -0.00021 -1.12922 D60 0.96549 -0.00001 -0.00055 -0.00005 -0.00059 0.96490 D61 3.11013 0.00001 -0.00005 0.00005 -0.00001 3.11012 D62 -1.88824 -0.00001 -0.00010 0.00042 0.00032 -1.88792 D63 2.27988 -0.00003 -0.00001 0.00004 0.00004 2.27992 D64 0.20158 -0.00001 -0.00020 0.00042 0.00023 0.20180 D65 -0.33644 0.00001 0.00033 -0.00079 -0.00046 -0.33690 D66 -2.40643 -0.00003 0.00047 -0.00140 -0.00093 -2.40736 D67 1.77786 -0.00001 0.00029 -0.00077 -0.00049 1.77738 D68 1.88825 0.00001 0.00010 -0.00043 -0.00033 1.88792 D69 -0.20157 0.00001 0.00018 -0.00041 -0.00023 -0.20180 D70 -2.27987 0.00003 -0.00001 -0.00003 -0.00004 -2.27991 D71 0.33644 -0.00001 -0.00032 0.00079 0.00046 0.33690 D72 2.40642 0.00003 -0.00046 0.00140 0.00094 2.40736 D73 -1.77787 0.00001 -0.00028 0.00077 0.00049 -1.77738 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.13994 0.00002 -0.00022 0.00021 -0.00001 2.13993 D76 -2.11908 -0.00003 -0.00042 -0.00038 -0.00080 -2.11988 D77 -2.13996 -0.00002 0.00023 -0.00021 0.00002 -2.13994 D78 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D79 2.02416 -0.00005 -0.00020 -0.00059 -0.00079 2.02337 D80 2.11906 0.00003 0.00043 0.00039 0.00082 2.11988 D81 -2.02417 0.00005 0.00021 0.00059 0.00080 -2.02337 D82 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001149 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.374902D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0861 -DE/DX = 0.0 ! ! R5 R(3,13) 1.5142 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5539 -DE/DX = 0.0 ! ! R8 R(5,19) 1.5512 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5541 -DE/DX = 0.0 ! ! R12 R(7,13) 1.5539 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0937 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5512 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4279 -DE/DX = 0.0001 ! ! R18 R(15,21) 1.4134 -DE/DX = -0.0002 ! ! R19 R(16,19) 1.4279 -DE/DX = 0.0001 ! ! R20 R(16,21) 1.4134 -DE/DX = -0.0002 ! ! R21 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R22 R(17,19) 1.5547 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0942 -DE/DX = 0.0 ! ! R24 R(21,22) 1.097 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8548 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7303 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.409 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8549 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.409 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.7302 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7224 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.0903 -DE/DX = 0.0 ! ! A9 A(1,5,19) 106.379 -DE/DX = 0.0 ! ! A10 A(6,5,10) 110.7542 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.9241 -DE/DX = 0.0 ! ! A12 A(10,5,19) 108.8056 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.957 -DE/DX = 0.0 ! ! A14 A(8,7,10) 111.4055 -DE/DX = 0.0 ! ! A15 A(8,7,13) 108.9463 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.9622 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.0124 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.4859 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.4857 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.0123 -DE/DX = 0.0 ! ! A21 A(5,10,12) 108.9465 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.962 -DE/DX = 0.0 ! ! A23 A(7,10,12) 111.4058 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.9571 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.0905 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.7224 -DE/DX = 0.0 ! ! A27 A(3,13,17) 106.379 -DE/DX = 0.0 ! ! A28 A(7,13,14) 110.7542 -DE/DX = 0.0 ! ! A29 A(7,13,17) 108.8055 -DE/DX = 0.0 ! ! A30 A(14,13,17) 109.9241 -DE/DX = 0.0 ! ! A31 A(17,15,21) 109.0913 -DE/DX = 0.0 ! ! A32 A(19,16,21) 109.0912 -DE/DX = 0.0 ! ! A33 A(13,17,15) 113.8767 -DE/DX = 0.0 ! ! A34 A(13,17,18) 109.3826 -DE/DX = 0.0 ! ! A35 A(13,17,19) 109.5095 -DE/DX = 0.0 ! ! A36 A(15,17,18) 107.2802 -DE/DX = 0.0 ! ! A37 A(15,17,19) 104.9319 -DE/DX = 0.0 ! ! A38 A(18,17,19) 111.83 -DE/DX = 0.0 ! ! A39 A(5,19,16) 113.877 -DE/DX = 0.0 ! ! A40 A(5,19,17) 109.5096 -DE/DX = 0.0 ! ! A41 A(5,19,20) 109.3825 -DE/DX = 0.0 ! ! A42 A(16,19,17) 104.932 -DE/DX = 0.0 ! ! A43 A(16,19,20) 107.2798 -DE/DX = 0.0 ! ! A44 A(17,19,20) 111.83 -DE/DX = 0.0 ! ! A45 A(15,21,16) 108.2551 -DE/DX = 0.0001 ! ! A46 A(15,21,22) 109.0946 -DE/DX = 0.0 ! ! A47 A(15,21,23) 110.5043 -DE/DX = 0.0 ! ! A48 A(16,21,22) 109.0948 -DE/DX = 0.0 ! ! A49 A(16,21,23) 110.5044 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3546 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -179.1301 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.1298 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -1.3485 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 121.3999 -DE/DX = 0.0 ! ! D7 D(2,1,5,19) -121.8899 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.5012 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7504 -DE/DX = 0.0 ! ! D10 D(3,1,5,19) 58.9598 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7504 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.501 -DE/DX = 0.0 ! ! D13 D(1,3,13,17) -58.9597 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -121.4003 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 1.3483 -DE/DX = 0.0 ! ! D16 D(4,3,13,17) 121.8896 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.7793 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.7747 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.838 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7204 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1665 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.2209 -DE/DX = 0.0 ! ! D23 D(19,5,10,7) -60.3476 -DE/DX = 0.0 ! ! D24 D(19,5,10,11) 178.0985 -DE/DX = 0.0 ! ! D25 D(19,5,10,12) 61.7111 -DE/DX = 0.0 ! ! D26 D(1,5,19,16) -172.9835 -DE/DX = 0.0 ! ! D27 D(1,5,19,17) -55.8677 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.0107 -DE/DX = 0.0 ! ! D29 D(6,5,19,16) 64.6879 -DE/DX = 0.0 ! ! D30 D(6,5,19,17) -178.1963 -DE/DX = 0.0 ! ! D31 D(6,5,19,20) -55.318 -DE/DX = 0.0 ! ! D32 D(10,5,19,16) -56.7524 -DE/DX = 0.0 ! ! D33 D(10,5,19,17) 60.3634 -DE/DX = 0.0 ! ! D34 D(10,5,19,20) -176.7583 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.572 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -119.0561 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) -0.0011 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.3732 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) -0.0013 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 119.0537 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) -0.0009 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.371 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.5741 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.8363 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.2224 -DE/DX = 0.0 ! ! D46 D(8,7,13,17) -61.7095 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.7765 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1648 -DE/DX = 0.0 ! ! D49 D(9,7,13,17) -178.0967 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.7779 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7192 -DE/DX = 0.0 ! ! D52 D(10,7,13,17) 60.3489 -DE/DX = 0.0 ! ! D53 D(3,13,17,15) 172.9838 -DE/DX = 0.0 ! ! D54 D(3,13,17,18) -67.0098 -DE/DX = 0.0 ! ! D55 D(3,13,17,19) 55.8684 -DE/DX = 0.0 ! ! D56 D(7,13,17,15) 56.7527 -DE/DX = 0.0 ! ! D57 D(7,13,17,18) 176.759 -DE/DX = 0.0 ! ! D58 D(7,13,17,19) -60.3627 -DE/DX = 0.0 ! ! D59 D(14,13,17,15) -64.6875 -DE/DX = 0.0 ! ! D60 D(14,13,17,18) 55.3188 -DE/DX = 0.0 ! ! D61 D(14,13,17,19) 178.197 -DE/DX = 0.0 ! ! D62 D(21,15,17,13) -108.188 -DE/DX = 0.0 ! ! D63 D(21,15,17,18) 130.6275 -DE/DX = 0.0 ! ! D64 D(21,15,17,19) 11.5495 -DE/DX = 0.0 ! ! D65 D(17,15,21,16) -19.2768 -DE/DX = 0.0 ! ! D66 D(17,15,21,22) -137.8781 -DE/DX = 0.0 ! ! D67 D(17,15,21,23) 101.8641 -DE/DX = 0.0 ! ! D68 D(21,16,19,5) 108.1887 -DE/DX = 0.0 ! ! D69 D(21,16,19,17) -11.5492 -DE/DX = 0.0 ! ! D70 D(21,16,19,20) -130.6271 -DE/DX = 0.0 ! ! D71 D(19,16,21,15) 19.2767 -DE/DX = 0.0 ! ! D72 D(19,16,21,22) 137.8778 -DE/DX = 0.0 ! ! D73 D(19,16,21,23) -101.8642 -DE/DX = 0.0 ! ! D74 D(13,17,19,5) -0.0006 -DE/DX = 0.0 ! ! D75 D(13,17,19,16) 122.6098 -DE/DX = 0.0 ! ! D76 D(13,17,19,20) -121.4143 -DE/DX = 0.0 ! ! D77 D(15,17,19,5) -122.6105 -DE/DX = 0.0 ! ! D78 D(15,17,19,16) -0.0002 -DE/DX = 0.0 ! ! D79 D(15,17,19,20) 115.9757 -DE/DX = 0.0 ! ! D80 D(18,17,19,5) 121.4132 -DE/DX = 0.0 ! ! D81 D(18,17,19,16) -115.9764 -DE/DX = 0.0 ! ! D82 D(18,17,19,20) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988782 0.636126 -0.006358 2 1 0 -1.183343 0.030934 -0.412076 3 6 0 -1.988741 1.975400 -0.006738 4 1 0 -1.183265 2.580313 -0.412800 5 6 0 -3.210608 0.010595 0.632968 6 1 0 -3.186210 -1.082324 0.610589 7 6 0 -3.309458 2.083435 2.093975 8 1 0 -4.219423 2.482881 2.551554 9 1 0 -2.465199 2.474848 2.668563 10 6 0 -3.309491 0.529370 2.094422 11 1 0 -2.465233 0.138256 2.669216 12 1 0 -4.219459 0.130220 2.552247 13 6 0 -3.210532 2.601372 0.632227 14 1 0 -3.186066 3.694277 0.609224 15 8 0 -5.692953 2.451275 0.401782 16 8 0 -5.693027 0.160724 0.402452 17 6 0 -4.435534 2.083145 -0.165870 18 1 0 -4.405811 2.489744 -1.181322 19 6 0 -4.435585 0.528444 -0.165418 20 1 0 -4.405900 0.121251 -1.180633 21 6 0 -6.297343 1.306184 0.968399 22 1 0 -7.366524 1.306150 0.722992 23 1 0 -6.173891 1.306501 2.064251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086092 0.000000 3 C 1.339274 2.143342 0.000000 4 H 2.143342 2.549379 1.086093 0.000000 5 C 1.514228 2.280864 2.400551 3.436161 0.000000 6 H 2.183468 2.509316 3.341363 4.298143 1.093421 7 C 2.872332 3.874716 2.483740 3.324381 2.537908 8 H 3.863830 4.900299 3.431959 4.244425 3.287990 9 H 3.280712 4.135965 2.762914 3.339053 3.282045 10 C 2.483736 3.324376 2.872326 3.874708 1.553947 11 H 2.762893 3.339030 3.280682 4.135929 2.172138 12 H 3.431956 4.244417 3.863832 4.900300 2.171571 13 C 2.400552 3.436162 1.514229 2.280863 2.590776 14 H 3.341364 4.298143 2.183469 2.509315 3.683840 15 O 4.145145 5.182374 3.756931 4.584482 3.488896 16 O 3.756935 4.584491 4.145145 5.182374 2.497615 17 C 2.847086 3.853431 2.454329 3.299304 2.536542 18 H 3.264731 4.125747 2.736134 3.314157 3.296413 19 C 2.454331 3.299309 2.847088 3.853434 1.551179 20 H 2.736142 3.314168 3.264744 4.125764 2.174883 21 C 4.467978 5.448392 4.467975 5.448386 3.364371 22 H 5.468180 6.414537 5.468176 6.414531 4.354101 23 H 4.717199 5.715316 4.717193 5.715307 3.536804 6 7 8 9 10 6 H 0.000000 7 C 3.498236 0.000000 8 H 4.188743 1.094062 0.000000 9 H 4.172360 1.093677 1.758140 0.000000 10 C 2.194201 1.554065 2.202987 2.197123 0.000000 11 H 2.499513 2.197120 2.930579 2.336592 1.093677 12 H 2.511554 2.202990 2.352661 2.930570 1.094060 13 C 3.683840 1.553948 2.171571 2.172140 2.537912 14 H 4.776601 2.194202 2.511563 2.499506 3.498239 15 O 4.337474 2.946162 2.606494 3.944267 3.498519 16 O 2.805819 3.498495 3.490353 4.572669 2.946168 17 C 3.490543 2.524865 2.755156 3.474141 2.964980 18 H 4.178283 3.477736 3.737533 4.311358 3.971836 19 C 2.181215 2.964965 3.353877 3.962620 2.524869 20 H 2.478853 3.971827 4.420553 4.911420 3.477737 21 C 3.938547 3.286106 2.865091 4.352202 3.286127 22 H 4.815855 4.352419 3.825256 5.401304 4.352439 23 H 4.092170 2.968077 2.332655 3.935051 2.968102 11 12 13 14 15 11 H 0.000000 12 H 1.758140 0.000000 13 C 3.282032 3.288009 0.000000 14 H 4.172343 4.188763 1.093421 0.000000 15 O 4.572689 3.490412 2.497608 2.805809 0.000000 16 O 3.944284 2.606521 3.488888 4.337465 2.290551 17 C 3.962624 3.353917 1.551176 2.181212 1.427883 18 H 4.911413 4.420590 2.174882 2.478857 2.040694 19 C 3.474144 2.755175 2.536538 3.490540 2.366425 20 H 4.311358 3.737543 3.296416 4.178288 3.096700 21 C 4.352229 2.865147 3.364361 3.938532 1.413356 22 H 5.401334 3.825310 4.354091 4.815840 2.053126 23 H 3.935088 2.332719 3.536790 4.092148 2.074997 16 17 18 19 20 16 O 0.000000 17 C 2.366428 0.000000 18 H 3.096708 1.094235 0.000000 19 C 1.427884 1.554701 2.208992 0.000000 20 H 2.040689 2.208993 2.368493 1.094234 0.000000 21 C 1.413355 2.314426 3.098388 2.314425 3.098381 22 H 2.053128 3.159826 3.713909 3.159825 3.713902 23 H 2.074997 2.932320 3.880711 2.932320 3.880707 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102784 1.794812 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 -2.019168 0.669621 -0.667603 2 1 0 -2.824520 1.274664 -1.073717 3 6 0 -2.019162 -0.669653 -0.667584 4 1 0 -2.824507 -1.274715 -1.073681 5 6 0 -0.797535 1.295386 -0.028135 6 1 0 -0.821966 2.388298 -0.050846 7 6 0 -0.699003 -0.777015 1.433516 8 1 0 0.210853 -1.176293 1.891457 9 1 0 -1.543403 -1.168287 2.007993 10 6 0 -0.699026 0.777050 1.433499 11 1 0 -1.543451 1.168305 2.007951 12 1 0 0.210806 1.176369 1.891449 13 6 0 -0.797520 -1.295390 -0.028105 14 1 0 -0.821940 -2.388303 -0.050789 15 8 0 1.684958 -1.145274 -0.257929 16 8 0 1.684951 1.145277 -0.257942 17 6 0 0.427678 -0.777358 -0.826028 18 1 0 0.398242 -1.184260 -1.841367 19 6 0 0.427674 0.777344 -0.826038 20 1 0 0.398246 1.184232 -1.841383 21 6 0 2.289155 0.000007 0.308509 22 1 0 3.358402 0.000006 0.063387 23 1 0 2.165410 0.000012 1.404328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118496 1.1816273 1.0827605 ********************************************************************** 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 -- -19.15239 -19.15238 -10.27722 -10.23827 -10.23808 Alpha occ. eigenvalues -- -10.19224 -10.19221 -10.18542 -10.18458 -10.18277 Alpha occ. eigenvalues -- -10.18258 -1.08228 -0.99204 -0.86302 -0.75244 Alpha occ. eigenvalues -- -0.74970 -0.74147 -0.64162 -0.61830 -0.59225 Alpha occ. eigenvalues -- -0.58761 -0.52743 -0.50928 -0.49718 -0.48503 Alpha occ. eigenvalues -- -0.44768 -0.43757 -0.43322 -0.40489 -0.40466 Alpha occ. eigenvalues -- -0.39466 -0.38548 -0.37625 -0.35210 -0.33604 Alpha occ. eigenvalues -- -0.32343 -0.30676 -0.29971 -0.26224 -0.26154 Alpha occ. eigenvalues -- -0.23805 Alpha virt. eigenvalues -- 0.01112 0.08126 0.10137 0.10917 0.12959 Alpha virt. eigenvalues -- 0.13593 0.14003 0.14503 0.15455 0.17169 Alpha virt. eigenvalues -- 0.17255 0.17586 0.20118 0.20552 0.20992 Alpha virt. eigenvalues -- 0.21940 0.22310 0.22755 0.23928 0.24596 Alpha virt. eigenvalues -- 0.25436 0.27883 0.31574 0.34384 0.39712 Alpha virt. eigenvalues -- 0.41996 0.48321 0.49670 0.51051 0.53441 Alpha virt. eigenvalues -- 0.54951 0.55026 0.56221 0.59401 0.59481 Alpha virt. eigenvalues -- 0.60473 0.61874 0.63375 0.63601 0.65990 Alpha virt. eigenvalues -- 0.66940 0.67608 0.70484 0.70612 0.76043 Alpha virt. eigenvalues -- 0.77797 0.79643 0.79675 0.81045 0.81876 Alpha virt. eigenvalues -- 0.82733 0.83068 0.83540 0.84274 0.84856 Alpha virt. eigenvalues -- 0.86535 0.88161 0.89965 0.90831 0.91636 Alpha virt. eigenvalues -- 0.92270 0.92600 0.94590 1.01302 1.02077 Alpha virt. eigenvalues -- 1.07887 1.08457 1.09635 1.13820 1.14075 Alpha virt. eigenvalues -- 1.17912 1.20660 1.23639 1.28393 1.29163 Alpha virt. eigenvalues -- 1.34664 1.37276 1.42626 1.42940 1.50378 Alpha virt. eigenvalues -- 1.51875 1.55135 1.56689 1.57236 1.62380 Alpha virt. eigenvalues -- 1.64457 1.67317 1.68773 1.70464 1.71759 Alpha virt. eigenvalues -- 1.73098 1.76981 1.78706 1.79610 1.84606 Alpha virt. eigenvalues -- 1.87177 1.88325 1.88697 1.93942 1.94050 Alpha virt. eigenvalues -- 1.95167 1.95902 1.96083 1.97924 1.98117 Alpha virt. eigenvalues -- 2.00583 2.00673 2.02369 2.03716 2.04422 Alpha virt. eigenvalues -- 2.08593 2.11765 2.12033 2.15552 2.15898 Alpha virt. eigenvalues -- 2.20576 2.24609 2.26414 2.27917 2.29875 Alpha virt. eigenvalues -- 2.31476 2.32706 2.36004 2.36068 2.37796 Alpha virt. eigenvalues -- 2.40039 2.40841 2.45026 2.45732 2.47647 Alpha virt. eigenvalues -- 2.49140 2.49754 2.52995 2.55169 2.56431 Alpha virt. eigenvalues -- 2.56561 2.58301 2.60762 2.60896 2.62753 Alpha virt. eigenvalues -- 2.64462 2.68530 2.70267 2.71876 2.76345 Alpha virt. eigenvalues -- 2.76409 2.77050 2.78398 2.82284 2.83767 Alpha virt. eigenvalues -- 2.83810 2.84611 2.86082 2.90888 2.93540 Alpha virt. eigenvalues -- 2.94172 2.97361 3.00027 3.02916 3.14029 Alpha virt. eigenvalues -- 3.18753 3.25633 3.26998 3.27838 3.35152 Alpha virt. eigenvalues -- 3.36469 3.41409 3.41721 3.43820 3.45491 Alpha virt. eigenvalues -- 3.45970 3.56260 3.67893 4.06190 4.30974 Alpha virt. eigenvalues -- 4.31573 4.39725 4.42138 4.58445 4.63808 Alpha virt. eigenvalues -- 4.69968 4.75830 4.85252 5.20892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934080 0.377216 0.646561 -0.046144 0.344769 -0.034956 2 H 0.377216 0.626344 -0.046144 -0.007133 -0.040705 -0.006562 3 C 0.646561 -0.046144 4.934080 0.377216 -0.054266 0.007102 4 H -0.046144 -0.007133 0.377216 0.626344 0.005386 -0.000136 5 C 0.344769 -0.040705 -0.054266 0.005386 5.038071 0.380723 6 H -0.034956 -0.006562 0.007102 -0.000136 0.380723 0.643244 7 C -0.032396 -0.000112 -0.028464 0.003218 -0.041337 0.005255 8 H 0.000977 0.000020 0.004992 -0.000193 0.001438 -0.000144 9 H 0.002061 -0.000003 -0.005010 0.000558 0.001601 -0.000152 10 C -0.028464 0.003218 -0.032396 -0.000112 0.345227 -0.039752 11 H -0.005010 0.000558 0.002062 -0.000003 -0.030012 -0.002838 12 H 0.004992 -0.000193 0.000977 0.000020 -0.033042 -0.001535 13 C -0.054265 0.005386 0.344768 -0.040705 0.008137 -0.000136 14 H 0.007102 -0.000136 -0.034956 -0.006562 -0.000136 -0.000001 15 O 0.000865 0.000003 0.002464 -0.000053 -0.000947 -0.000078 16 O 0.002464 -0.000053 0.000865 0.000003 -0.044909 0.000747 17 C -0.017455 0.000041 -0.034652 0.002042 -0.049504 0.005671 18 H 0.001697 0.000012 0.001921 0.000389 0.003115 -0.000175 19 C -0.034651 0.002042 -0.017455 0.000041 0.343484 -0.036864 20 H 0.001921 0.000389 0.001698 0.000012 -0.062503 -0.005634 21 C -0.000103 0.000000 -0.000103 0.000000 0.000858 -0.000339 22 H 0.000015 0.000000 0.000015 0.000000 -0.000403 -0.000002 23 H -0.000114 0.000000 -0.000114 0.000000 0.002628 0.000082 7 8 9 10 11 12 1 C -0.032396 0.000977 0.002061 -0.028464 -0.005010 0.004992 2 H -0.000112 0.000020 -0.000003 0.003218 0.000558 -0.000193 3 C -0.028464 0.004992 -0.005010 -0.032396 0.002062 0.000977 4 H 0.003218 -0.000193 0.000558 -0.000112 -0.000003 0.000020 5 C -0.041337 0.001438 0.001601 0.345227 -0.030012 -0.033042 6 H 0.005255 -0.000144 -0.000152 -0.039752 -0.002838 -0.001535 7 C 4.975746 0.371762 0.377264 0.359881 -0.030657 -0.032795 8 H 0.371762 0.623554 -0.036292 -0.032796 0.004408 -0.011469 9 H 0.377264 -0.036292 0.627801 -0.030657 -0.012165 0.004407 10 C 0.359881 -0.032796 -0.030657 4.975743 0.377263 0.371762 11 H -0.030657 0.004408 -0.012165 0.377263 0.627802 -0.036292 12 H -0.032795 -0.011469 0.004407 0.371762 -0.036292 0.623553 13 C 0.345226 -0.033043 -0.030012 -0.041337 0.001601 0.001438 14 H -0.039752 -0.001535 -0.002839 0.005255 -0.000152 -0.000144 15 O -0.002373 0.009772 0.000156 0.000927 -0.000018 -0.000394 16 O 0.000928 -0.000394 -0.000018 -0.002372 0.000156 0.009771 17 C -0.026448 -0.010719 0.004410 -0.024455 0.000251 0.002652 18 H 0.005981 0.000281 -0.000173 0.000159 0.000010 -0.000040 19 C -0.024456 0.002652 0.000251 -0.026448 0.004410 -0.010719 20 H 0.000159 -0.000040 0.000010 0.005981 -0.000173 0.000281 21 C 0.000735 -0.000850 0.000002 0.000735 0.000002 -0.000850 22 H 0.000131 0.000121 -0.000002 0.000131 -0.000002 0.000121 23 H -0.001229 -0.000434 0.000022 -0.001229 0.000022 -0.000434 13 14 15 16 17 18 1 C -0.054265 0.007102 0.000865 0.002464 -0.017455 0.001697 2 H 0.005386 -0.000136 0.000003 -0.000053 0.000041 0.000012 3 C 0.344768 -0.034956 0.002464 0.000865 -0.034652 0.001921 4 H -0.040705 -0.006562 -0.000053 0.000003 0.002042 0.000389 5 C 0.008137 -0.000136 -0.000947 -0.044909 -0.049504 0.003115 6 H -0.000136 -0.000001 -0.000078 0.000747 0.005671 -0.000175 7 C 0.345226 -0.039752 -0.002373 0.000928 -0.026448 0.005981 8 H -0.033043 -0.001535 0.009772 -0.000394 -0.010719 0.000281 9 H -0.030012 -0.002839 0.000156 -0.000018 0.004410 -0.000173 10 C -0.041337 0.005255 0.000927 -0.002372 -0.024455 0.000159 11 H 0.001601 -0.000152 -0.000018 0.000156 0.000251 0.000010 12 H 0.001438 -0.000144 -0.000394 0.009771 0.002652 -0.000040 13 C 5.038070 0.380723 -0.044909 -0.000947 0.343485 -0.062504 14 H 0.380723 0.643244 0.000747 -0.000078 -0.036865 -0.005634 15 O -0.044909 0.000747 8.277298 -0.048681 0.219734 -0.041421 16 O -0.000947 -0.000078 -0.048681 8.277297 -0.030754 0.002678 17 C 0.343485 -0.036865 0.219734 -0.030754 4.852193 0.385631 18 H -0.062504 -0.005634 -0.041421 0.002678 0.385631 0.647082 19 C -0.049504 0.005671 -0.030754 0.219735 0.328102 -0.036618 20 H 0.003115 -0.000175 0.002678 -0.041422 -0.036618 -0.007011 21 C 0.000858 -0.000339 0.263690 0.263690 -0.055895 0.005457 22 H -0.000403 -0.000002 -0.033045 -0.033045 0.002683 0.000230 23 H 0.002628 0.000082 -0.053218 -0.053218 0.001888 -0.000611 19 20 21 22 23 1 C -0.034651 0.001921 -0.000103 0.000015 -0.000114 2 H 0.002042 0.000389 0.000000 0.000000 0.000000 3 C -0.017455 0.001698 -0.000103 0.000015 -0.000114 4 H 0.000041 0.000012 0.000000 0.000000 0.000000 5 C 0.343484 -0.062503 0.000858 -0.000403 0.002628 6 H -0.036864 -0.005634 -0.000339 -0.000002 0.000082 7 C -0.024456 0.000159 0.000735 0.000131 -0.001229 8 H 0.002652 -0.000040 -0.000850 0.000121 -0.000434 9 H 0.000251 0.000010 0.000002 -0.000002 0.000022 10 C -0.026448 0.005981 0.000735 0.000131 -0.001229 11 H 0.004410 -0.000173 0.000002 -0.000002 0.000022 12 H -0.010719 0.000281 -0.000850 0.000121 -0.000434 13 C -0.049504 0.003115 0.000858 -0.000403 0.002628 14 H 0.005671 -0.000175 -0.000339 -0.000002 0.000082 15 O -0.030754 0.002678 0.263690 -0.033045 -0.053218 16 O 0.219735 -0.041422 0.263690 -0.033045 -0.053218 17 C 0.328102 -0.036618 -0.055895 0.002683 0.001888 18 H -0.036618 -0.007011 0.005457 0.000230 -0.000611 19 C 4.852195 0.385631 -0.055895 0.002683 0.001888 20 H 0.385631 0.647082 0.005457 0.000230 -0.000610 21 C -0.055895 0.005457 4.518821 0.382817 0.362867 22 H 0.002683 0.000230 0.382817 0.651082 -0.074866 23 H 0.001888 -0.000610 0.362867 -0.074866 0.735047 Mulliken charges: 1 1 C -0.071161 2 H 0.085812 3 C -0.071160 4 H 0.085812 5 C -0.117672 6 H 0.086483 7 C -0.186267 8 H 0.107933 9 H 0.098779 10 C -0.186265 11 H 0.098779 12 H 0.107933 13 C -0.117671 14 H 0.086483 15 O -0.522443 16 O -0.522442 17 C 0.174580 18 H 0.099545 19 C 0.174579 20 H 0.099545 21 C 0.308384 22 H 0.101511 23 H 0.078922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014651 3 C 0.014652 5 C -0.031189 7 C 0.020445 10 C 0.020447 13 C -0.031188 15 O -0.522443 16 O -0.522442 17 C 0.274125 19 C 0.274125 21 C 0.488817 Electronic spatial extent (au): = 1323.2387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3767 Y= 0.0000 Z= 0.1228 Tot= 1.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4802 YY= -66.7155 ZZ= -63.4749 XY= 0.0000 XZ= 2.2567 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4100 YY= -1.8253 ZZ= 1.4153 XY= 0.0000 XZ= 2.2567 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2964 YYY= -0.0001 ZZZ= -2.8131 XYY= -8.7298 XXY= 0.0001 XXZ= 1.6984 XZZ= 5.9448 YZZ= 0.0000 YYZ= -2.1582 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4436 YYYY= -446.5777 ZZZZ= -383.2535 XXXY= 0.0003 XXXZ= 18.4070 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.8448 ZZZY= -0.0002 XXYY= -234.4216 XXZZ= -209.8371 YYZZ= -135.9637 XXYZ= 0.0000 YYXZ= 4.0478 ZZXY= -0.0001 N-N= 6.769763663275D+02 E-N=-2.519199157288D+03 KE= 4.960458008651D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|YW14115| 13-Dec-2017|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|C,-1.9887819712,0.6361 26359,-0.0063583709|H,-1.1833426648,0.0309342762,-0.4120762054|C,-1.98 87405418,1.9754002823,-0.0067380793|H,-1.1832648799,2.5803131778,-0.41 28000752|C,-3.2106083988,0.0105952692,0.6329684465|H,-3.1862101755,-1. 0823243716,0.6105893639|C,-3.3094583164,2.0834349357,2.0939754097|H,-4 .2194226563,2.4828811797,2.5515543772|H,-2.4651988519,2.4748482121,2.6 685625603|C,-3.3094906475,0.529370422,2.0944219301|H,-2.4652334533,0.1 38256068,2.6692159812|H,-4.2194593878,0.1302199918,2.5522467709|C,-3.2 105316239,2.6013716214,0.6322266703|H,-3.1860662939,3.6942767003,0.609 2244473|O,-5.6929526776,2.4512748686,0.4017822146|O,-5.6930269292,0.16 07240548,0.4024520188|C,-4.4355337974,2.0831448156,-0.1658695315|H,-4. 4058114001,2.4897441357,-1.1813217602|C,-4.4355852663,0.528443587,-0.1 654175267|H,-4.4058995556,0.1212514933,-1.1806328686|C,-6.2973429544,1 .3061843046,0.9683992619|H,-7.3665236815,1.3061495504,0.7229915128|H,- 6.1738908646,1.3065009966,2.0642514524||Version=EM64W-G09RevD.01|State =1-A|HF=-500.6016788|RMSD=7.130e-009|RMSF=6.203e-005|Dipole=0.541629,- 0.0000029,0.0484392|Quadrupole=0.3057247,-1.3570495,1.0513248,-0.00053 35,-1.6780318,0.0007627|PG=C01 [X(C9H12O2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 14 minutes 43.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:28:45 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo product 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9887819712,0.636126359,-0.0063583709 H,0,-1.1833426648,0.0309342762,-0.4120762054 C,0,-1.9887405418,1.9754002823,-0.0067380793 H,0,-1.1832648799,2.5803131778,-0.4128000752 C,0,-3.2106083988,0.0105952692,0.6329684465 H,0,-3.1862101755,-1.0823243716,0.6105893639 C,0,-3.3094583164,2.0834349357,2.0939754097 H,0,-4.2194226563,2.4828811797,2.5515543772 H,0,-2.4651988519,2.4748482121,2.6685625603 C,0,-3.3094906475,0.529370422,2.0944219301 H,0,-2.4652334533,0.138256068,2.6692159812 H,0,-4.2194593878,0.1302199918,2.5522467709 C,0,-3.2105316239,2.6013716214,0.6322266703 H,0,-3.1860662939,3.6942767003,0.6092244473 O,0,-5.6929526776,2.4512748686,0.4017822146 O,0,-5.6930269292,0.1607240548,0.4024520188 C,0,-4.4355337974,2.0831448156,-0.1658695315 H,0,-4.4058114001,2.4897441357,-1.1813217602 C,0,-4.4355852663,0.528443587,-0.1654175267 H,0,-4.4058995556,0.1212514933,-1.1806328686 C,0,-6.2973429544,1.3061843046,0.9683992619 H,0,-7.3665236815,1.3061495504,0.7229915128 H,0,-6.1738908646,1.3065009966,2.0642514524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5142 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0861 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.5142 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5539 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.5539 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4134 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4134 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.5547 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0942 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8548 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7303 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.409 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8549 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 114.409 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 121.7302 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.7224 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 108.0903 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 106.379 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 110.7542 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.9241 calculate D2E/DX2 analytically ! ! A12 A(10,5,19) 108.8056 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.957 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 111.4055 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 108.9463 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.9622 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 109.0124 calculate D2E/DX2 analytically ! ! A18 A(10,7,13) 109.4859 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 109.4857 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 109.0123 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 108.9465 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 110.962 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 111.4058 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.9571 calculate D2E/DX2 analytically ! ! A25 A(3,13,7) 108.0905 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 112.7224 calculate D2E/DX2 analytically ! ! A27 A(3,13,17) 106.379 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 110.7542 calculate D2E/DX2 analytically ! ! A29 A(7,13,17) 108.8055 calculate D2E/DX2 analytically ! ! A30 A(14,13,17) 109.9241 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 109.0913 calculate D2E/DX2 analytically ! ! A32 A(19,16,21) 109.0912 calculate D2E/DX2 analytically ! ! A33 A(13,17,15) 113.8767 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 109.3826 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 109.5095 calculate D2E/DX2 analytically ! ! A36 A(15,17,18) 107.2802 calculate D2E/DX2 analytically ! ! A37 A(15,17,19) 104.9319 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 111.83 calculate D2E/DX2 analytically ! ! A39 A(5,19,16) 113.877 calculate D2E/DX2 analytically ! ! A40 A(5,19,17) 109.5096 calculate D2E/DX2 analytically ! ! A41 A(5,19,20) 109.3825 calculate D2E/DX2 analytically ! ! A42 A(16,19,17) 104.932 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 107.2798 calculate D2E/DX2 analytically ! ! A44 A(17,19,20) 111.83 calculate D2E/DX2 analytically ! ! A45 A(15,21,16) 108.2551 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 109.0946 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 110.5043 calculate D2E/DX2 analytically ! ! A48 A(16,21,22) 109.0948 calculate D2E/DX2 analytically ! ! A49 A(16,21,23) 110.5044 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3546 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -179.1301 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.1298 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,13) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -1.3485 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 121.3999 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,19) -121.8899 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.5012 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) -57.7504 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,19) 58.9598 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,7) 57.7504 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) -179.501 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,17) -58.9597 calculate D2E/DX2 analytically ! ! D14 D(4,3,13,7) -121.4003 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,14) 1.3483 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,17) 121.8896 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,7) 54.7793 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,11) -66.7747 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,12) 176.838 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,7) 178.7204 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 57.1665 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,12) -59.2209 calculate D2E/DX2 analytically ! ! D23 D(19,5,10,7) -60.3476 calculate D2E/DX2 analytically ! ! D24 D(19,5,10,11) 178.0985 calculate D2E/DX2 analytically ! ! D25 D(19,5,10,12) 61.7111 calculate D2E/DX2 analytically ! ! D26 D(1,5,19,16) -172.9835 calculate D2E/DX2 analytically ! ! D27 D(1,5,19,17) -55.8677 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 67.0107 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,16) 64.6879 calculate D2E/DX2 analytically ! ! D30 D(6,5,19,17) -178.1963 calculate D2E/DX2 analytically ! ! D31 D(6,5,19,20) -55.318 calculate D2E/DX2 analytically ! ! D32 D(10,5,19,16) -56.7524 calculate D2E/DX2 analytically ! ! D33 D(10,5,19,17) 60.3634 calculate D2E/DX2 analytically ! ! D34 D(10,5,19,20) -176.7583 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,5) 120.572 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -119.0561 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) -0.0011 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,5) -120.3732 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,11) -0.0013 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,12) 119.0537 calculate D2E/DX2 analytically ! ! D41 D(13,7,10,5) -0.0009 calculate D2E/DX2 analytically ! ! D42 D(13,7,10,11) 120.371 calculate D2E/DX2 analytically ! ! D43 D(13,7,10,12) -120.5741 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,3) -176.8363 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 59.2224 calculate D2E/DX2 analytically ! ! D46 D(8,7,13,17) -61.7095 calculate D2E/DX2 analytically ! ! D47 D(9,7,13,3) 66.7765 calculate D2E/DX2 analytically ! ! D48 D(9,7,13,14) -57.1648 calculate D2E/DX2 analytically ! ! D49 D(9,7,13,17) -178.0967 calculate D2E/DX2 analytically ! ! D50 D(10,7,13,3) -54.7779 calculate D2E/DX2 analytically ! ! D51 D(10,7,13,14) -178.7192 calculate D2E/DX2 analytically ! ! D52 D(10,7,13,17) 60.3489 calculate D2E/DX2 analytically ! ! D53 D(3,13,17,15) 172.9838 calculate D2E/DX2 analytically ! ! D54 D(3,13,17,18) -67.0098 calculate D2E/DX2 analytically ! ! D55 D(3,13,17,19) 55.8684 calculate D2E/DX2 analytically ! ! D56 D(7,13,17,15) 56.7527 calculate D2E/DX2 analytically ! ! D57 D(7,13,17,18) 176.759 calculate D2E/DX2 analytically ! ! D58 D(7,13,17,19) -60.3627 calculate D2E/DX2 analytically ! ! D59 D(14,13,17,15) -64.6875 calculate D2E/DX2 analytically ! ! D60 D(14,13,17,18) 55.3188 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,19) 178.197 calculate D2E/DX2 analytically ! ! D62 D(21,15,17,13) -108.188 calculate D2E/DX2 analytically ! ! D63 D(21,15,17,18) 130.6275 calculate D2E/DX2 analytically ! ! D64 D(21,15,17,19) 11.5495 calculate D2E/DX2 analytically ! ! D65 D(17,15,21,16) -19.2768 calculate D2E/DX2 analytically ! ! D66 D(17,15,21,22) -137.8781 calculate D2E/DX2 analytically ! ! D67 D(17,15,21,23) 101.8641 calculate D2E/DX2 analytically ! ! D68 D(21,16,19,5) 108.1887 calculate D2E/DX2 analytically ! ! D69 D(21,16,19,17) -11.5492 calculate D2E/DX2 analytically ! ! D70 D(21,16,19,20) -130.6271 calculate D2E/DX2 analytically ! ! D71 D(19,16,21,15) 19.2767 calculate D2E/DX2 analytically ! ! D72 D(19,16,21,22) 137.8778 calculate D2E/DX2 analytically ! ! D73 D(19,16,21,23) -101.8642 calculate D2E/DX2 analytically ! ! D74 D(13,17,19,5) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(13,17,19,16) 122.6098 calculate D2E/DX2 analytically ! ! D76 D(13,17,19,20) -121.4143 calculate D2E/DX2 analytically ! ! D77 D(15,17,19,5) -122.6105 calculate D2E/DX2 analytically ! ! D78 D(15,17,19,16) -0.0002 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 115.9757 calculate D2E/DX2 analytically ! ! D80 D(18,17,19,5) 121.4132 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,16) -115.9764 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,20) -0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988782 0.636126 -0.006358 2 1 0 -1.183343 0.030934 -0.412076 3 6 0 -1.988741 1.975400 -0.006738 4 1 0 -1.183265 2.580313 -0.412800 5 6 0 -3.210608 0.010595 0.632968 6 1 0 -3.186210 -1.082324 0.610589 7 6 0 -3.309458 2.083435 2.093975 8 1 0 -4.219423 2.482881 2.551554 9 1 0 -2.465199 2.474848 2.668563 10 6 0 -3.309491 0.529370 2.094422 11 1 0 -2.465233 0.138256 2.669216 12 1 0 -4.219459 0.130220 2.552247 13 6 0 -3.210532 2.601372 0.632227 14 1 0 -3.186066 3.694277 0.609224 15 8 0 -5.692953 2.451275 0.401782 16 8 0 -5.693027 0.160724 0.402452 17 6 0 -4.435534 2.083145 -0.165870 18 1 0 -4.405811 2.489744 -1.181322 19 6 0 -4.435585 0.528444 -0.165418 20 1 0 -4.405900 0.121251 -1.180633 21 6 0 -6.297343 1.306184 0.968399 22 1 0 -7.366524 1.306150 0.722992 23 1 0 -6.173891 1.306501 2.064251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086092 0.000000 3 C 1.339274 2.143342 0.000000 4 H 2.143342 2.549379 1.086093 0.000000 5 C 1.514228 2.280864 2.400551 3.436161 0.000000 6 H 2.183468 2.509316 3.341363 4.298143 1.093421 7 C 2.872332 3.874716 2.483740 3.324381 2.537908 8 H 3.863830 4.900299 3.431959 4.244425 3.287990 9 H 3.280712 4.135965 2.762914 3.339053 3.282045 10 C 2.483736 3.324376 2.872326 3.874708 1.553947 11 H 2.762893 3.339030 3.280682 4.135929 2.172138 12 H 3.431956 4.244417 3.863832 4.900300 2.171571 13 C 2.400552 3.436162 1.514229 2.280863 2.590776 14 H 3.341364 4.298143 2.183469 2.509315 3.683840 15 O 4.145145 5.182374 3.756931 4.584482 3.488896 16 O 3.756935 4.584491 4.145145 5.182374 2.497615 17 C 2.847086 3.853431 2.454329 3.299304 2.536542 18 H 3.264731 4.125747 2.736134 3.314157 3.296413 19 C 2.454331 3.299309 2.847088 3.853434 1.551179 20 H 2.736142 3.314168 3.264744 4.125764 2.174883 21 C 4.467978 5.448392 4.467975 5.448386 3.364371 22 H 5.468180 6.414537 5.468176 6.414531 4.354101 23 H 4.717199 5.715316 4.717193 5.715307 3.536804 6 7 8 9 10 6 H 0.000000 7 C 3.498236 0.000000 8 H 4.188743 1.094062 0.000000 9 H 4.172360 1.093677 1.758140 0.000000 10 C 2.194201 1.554065 2.202987 2.197123 0.000000 11 H 2.499513 2.197120 2.930579 2.336592 1.093677 12 H 2.511554 2.202990 2.352661 2.930570 1.094060 13 C 3.683840 1.553948 2.171571 2.172140 2.537912 14 H 4.776601 2.194202 2.511563 2.499506 3.498239 15 O 4.337474 2.946162 2.606494 3.944267 3.498519 16 O 2.805819 3.498495 3.490353 4.572669 2.946168 17 C 3.490543 2.524865 2.755156 3.474141 2.964980 18 H 4.178283 3.477736 3.737533 4.311358 3.971836 19 C 2.181215 2.964965 3.353877 3.962620 2.524869 20 H 2.478853 3.971827 4.420553 4.911420 3.477737 21 C 3.938547 3.286106 2.865091 4.352202 3.286127 22 H 4.815855 4.352419 3.825256 5.401304 4.352439 23 H 4.092170 2.968077 2.332655 3.935051 2.968102 11 12 13 14 15 11 H 0.000000 12 H 1.758140 0.000000 13 C 3.282032 3.288009 0.000000 14 H 4.172343 4.188763 1.093421 0.000000 15 O 4.572689 3.490412 2.497608 2.805809 0.000000 16 O 3.944284 2.606521 3.488888 4.337465 2.290551 17 C 3.962624 3.353917 1.551176 2.181212 1.427883 18 H 4.911413 4.420590 2.174882 2.478857 2.040694 19 C 3.474144 2.755175 2.536538 3.490540 2.366425 20 H 4.311358 3.737543 3.296416 4.178288 3.096700 21 C 4.352229 2.865147 3.364361 3.938532 1.413356 22 H 5.401334 3.825310 4.354091 4.815840 2.053126 23 H 3.935088 2.332719 3.536790 4.092148 2.074997 16 17 18 19 20 16 O 0.000000 17 C 2.366428 0.000000 18 H 3.096708 1.094235 0.000000 19 C 1.427884 1.554701 2.208992 0.000000 20 H 2.040689 2.208993 2.368493 1.094234 0.000000 21 C 1.413355 2.314426 3.098388 2.314425 3.098381 22 H 2.053128 3.159826 3.713909 3.159825 3.713902 23 H 2.074997 2.932320 3.880711 2.932320 3.880707 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102784 1.794812 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 -2.019168 0.669621 -0.667603 2 1 0 -2.824520 1.274664 -1.073717 3 6 0 -2.019162 -0.669653 -0.667584 4 1 0 -2.824507 -1.274715 -1.073681 5 6 0 -0.797535 1.295386 -0.028135 6 1 0 -0.821966 2.388298 -0.050846 7 6 0 -0.699003 -0.777015 1.433516 8 1 0 0.210853 -1.176293 1.891457 9 1 0 -1.543403 -1.168287 2.007993 10 6 0 -0.699026 0.777050 1.433499 11 1 0 -1.543451 1.168305 2.007951 12 1 0 0.210806 1.176369 1.891449 13 6 0 -0.797520 -1.295390 -0.028105 14 1 0 -0.821940 -2.388303 -0.050789 15 8 0 1.684958 -1.145274 -0.257929 16 8 0 1.684951 1.145277 -0.257942 17 6 0 0.427678 -0.777358 -0.826028 18 1 0 0.398242 -1.184260 -1.841367 19 6 0 0.427674 0.777344 -0.826038 20 1 0 0.398246 1.184232 -1.841383 21 6 0 2.289155 0.000007 0.308509 22 1 0 3.358402 0.000006 0.063387 23 1 0 2.165410 0.000012 1.404328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118496 1.1816273 1.0827605 Standard basis: 6-31G(d,p) (6D, 7F) 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 676.9763663275 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= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678820 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 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. Keep R1 ints in memory in canonical form, NReq=329008707. 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= 7.66D+01 3.95D+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= 1.51D+01 9.06D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.79D-07 8.21D-05. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.44D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-13 6.41D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.33 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 -- -19.15239 -19.15238 -10.27722 -10.23826 -10.23808 Alpha occ. eigenvalues -- -10.19224 -10.19221 -10.18542 -10.18458 -10.18277 Alpha occ. eigenvalues -- -10.18258 -1.08228 -0.99204 -0.86302 -0.75244 Alpha occ. eigenvalues -- -0.74970 -0.74147 -0.64162 -0.61830 -0.59225 Alpha occ. eigenvalues -- -0.58761 -0.52743 -0.50928 -0.49718 -0.48503 Alpha occ. eigenvalues -- -0.44768 -0.43757 -0.43322 -0.40489 -0.40466 Alpha occ. eigenvalues -- -0.39466 -0.38548 -0.37625 -0.35210 -0.33604 Alpha occ. eigenvalues -- -0.32343 -0.30676 -0.29971 -0.26224 -0.26154 Alpha occ. eigenvalues -- -0.23805 Alpha virt. eigenvalues -- 0.01112 0.08126 0.10137 0.10917 0.12959 Alpha virt. eigenvalues -- 0.13593 0.14003 0.14503 0.15455 0.17169 Alpha virt. eigenvalues -- 0.17255 0.17586 0.20118 0.20552 0.20992 Alpha virt. eigenvalues -- 0.21940 0.22310 0.22755 0.23928 0.24596 Alpha virt. eigenvalues -- 0.25436 0.27883 0.31574 0.34384 0.39712 Alpha virt. eigenvalues -- 0.41996 0.48321 0.49670 0.51051 0.53441 Alpha virt. eigenvalues -- 0.54951 0.55026 0.56221 0.59401 0.59481 Alpha virt. eigenvalues -- 0.60473 0.61874 0.63375 0.63601 0.65990 Alpha virt. eigenvalues -- 0.66940 0.67608 0.70484 0.70612 0.76043 Alpha virt. eigenvalues -- 0.77797 0.79643 0.79675 0.81045 0.81876 Alpha virt. eigenvalues -- 0.82733 0.83068 0.83540 0.84274 0.84856 Alpha virt. eigenvalues -- 0.86535 0.88161 0.89965 0.90831 0.91636 Alpha virt. eigenvalues -- 0.92270 0.92600 0.94590 1.01302 1.02077 Alpha virt. eigenvalues -- 1.07887 1.08457 1.09635 1.13820 1.14075 Alpha virt. eigenvalues -- 1.17912 1.20660 1.23639 1.28393 1.29163 Alpha virt. eigenvalues -- 1.34664 1.37276 1.42626 1.42940 1.50378 Alpha virt. eigenvalues -- 1.51875 1.55135 1.56689 1.57236 1.62380 Alpha virt. eigenvalues -- 1.64457 1.67317 1.68773 1.70464 1.71759 Alpha virt. eigenvalues -- 1.73098 1.76981 1.78706 1.79610 1.84606 Alpha virt. eigenvalues -- 1.87177 1.88325 1.88697 1.93942 1.94050 Alpha virt. eigenvalues -- 1.95167 1.95902 1.96083 1.97924 1.98117 Alpha virt. eigenvalues -- 2.00583 2.00673 2.02369 2.03716 2.04422 Alpha virt. eigenvalues -- 2.08593 2.11765 2.12033 2.15552 2.15898 Alpha virt. eigenvalues -- 2.20576 2.24609 2.26414 2.27917 2.29875 Alpha virt. eigenvalues -- 2.31477 2.32706 2.36004 2.36068 2.37796 Alpha virt. eigenvalues -- 2.40039 2.40841 2.45026 2.45732 2.47647 Alpha virt. eigenvalues -- 2.49140 2.49754 2.52995 2.55169 2.56431 Alpha virt. eigenvalues -- 2.56561 2.58301 2.60762 2.60896 2.62753 Alpha virt. eigenvalues -- 2.64462 2.68530 2.70267 2.71876 2.76345 Alpha virt. eigenvalues -- 2.76409 2.77050 2.78398 2.82284 2.83767 Alpha virt. eigenvalues -- 2.83810 2.84611 2.86082 2.90888 2.93540 Alpha virt. eigenvalues -- 2.94172 2.97361 3.00027 3.02916 3.14029 Alpha virt. eigenvalues -- 3.18753 3.25633 3.26998 3.27838 3.35152 Alpha virt. eigenvalues -- 3.36469 3.41409 3.41721 3.43820 3.45491 Alpha virt. eigenvalues -- 3.45970 3.56260 3.67893 4.06190 4.30974 Alpha virt. eigenvalues -- 4.31573 4.39725 4.42138 4.58445 4.63808 Alpha virt. eigenvalues -- 4.69968 4.75830 4.85252 5.20892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934079 0.377216 0.646561 -0.046144 0.344769 -0.034956 2 H 0.377216 0.626344 -0.046144 -0.007133 -0.040705 -0.006562 3 C 0.646561 -0.046144 4.934081 0.377216 -0.054266 0.007102 4 H -0.046144 -0.007133 0.377216 0.626344 0.005386 -0.000136 5 C 0.344769 -0.040705 -0.054266 0.005386 5.038071 0.380723 6 H -0.034956 -0.006562 0.007102 -0.000136 0.380723 0.643244 7 C -0.032396 -0.000112 -0.028464 0.003218 -0.041337 0.005255 8 H 0.000977 0.000020 0.004992 -0.000193 0.001438 -0.000144 9 H 0.002061 -0.000003 -0.005010 0.000558 0.001601 -0.000152 10 C -0.028464 0.003218 -0.032396 -0.000112 0.345227 -0.039752 11 H -0.005010 0.000558 0.002062 -0.000003 -0.030012 -0.002838 12 H 0.004992 -0.000193 0.000977 0.000020 -0.033042 -0.001535 13 C -0.054265 0.005386 0.344768 -0.040705 0.008137 -0.000136 14 H 0.007102 -0.000136 -0.034956 -0.006562 -0.000136 -0.000001 15 O 0.000865 0.000003 0.002464 -0.000053 -0.000947 -0.000078 16 O 0.002464 -0.000053 0.000865 0.000003 -0.044909 0.000747 17 C -0.017455 0.000041 -0.034652 0.002042 -0.049504 0.005671 18 H 0.001697 0.000012 0.001921 0.000389 0.003115 -0.000175 19 C -0.034651 0.002042 -0.017455 0.000041 0.343484 -0.036864 20 H 0.001921 0.000389 0.001698 0.000012 -0.062503 -0.005634 21 C -0.000103 0.000000 -0.000103 0.000000 0.000858 -0.000339 22 H 0.000015 0.000000 0.000015 0.000000 -0.000403 -0.000002 23 H -0.000114 0.000000 -0.000114 0.000000 0.002628 0.000082 7 8 9 10 11 12 1 C -0.032396 0.000977 0.002061 -0.028464 -0.005010 0.004992 2 H -0.000112 0.000020 -0.000003 0.003218 0.000558 -0.000193 3 C -0.028464 0.004992 -0.005010 -0.032396 0.002062 0.000977 4 H 0.003218 -0.000193 0.000558 -0.000112 -0.000003 0.000020 5 C -0.041337 0.001438 0.001601 0.345227 -0.030012 -0.033042 6 H 0.005255 -0.000144 -0.000152 -0.039752 -0.002838 -0.001535 7 C 4.975746 0.371762 0.377264 0.359881 -0.030657 -0.032795 8 H 0.371762 0.623554 -0.036292 -0.032796 0.004408 -0.011469 9 H 0.377264 -0.036292 0.627801 -0.030657 -0.012165 0.004407 10 C 0.359881 -0.032796 -0.030657 4.975743 0.377263 0.371762 11 H -0.030657 0.004408 -0.012165 0.377263 0.627802 -0.036292 12 H -0.032795 -0.011469 0.004407 0.371762 -0.036292 0.623553 13 C 0.345226 -0.033043 -0.030012 -0.041337 0.001601 0.001438 14 H -0.039752 -0.001535 -0.002839 0.005255 -0.000152 -0.000144 15 O -0.002373 0.009772 0.000156 0.000927 -0.000018 -0.000394 16 O 0.000928 -0.000394 -0.000018 -0.002373 0.000156 0.009771 17 C -0.026448 -0.010719 0.004410 -0.024455 0.000251 0.002652 18 H 0.005981 0.000281 -0.000173 0.000159 0.000010 -0.000040 19 C -0.024456 0.002652 0.000251 -0.026448 0.004410 -0.010719 20 H 0.000159 -0.000040 0.000010 0.005981 -0.000173 0.000281 21 C 0.000735 -0.000850 0.000002 0.000735 0.000002 -0.000850 22 H 0.000131 0.000121 -0.000002 0.000131 -0.000002 0.000121 23 H -0.001229 -0.000434 0.000022 -0.001229 0.000022 -0.000434 13 14 15 16 17 18 1 C -0.054265 0.007102 0.000865 0.002464 -0.017455 0.001697 2 H 0.005386 -0.000136 0.000003 -0.000053 0.000041 0.000012 3 C 0.344768 -0.034956 0.002464 0.000865 -0.034652 0.001921 4 H -0.040705 -0.006562 -0.000053 0.000003 0.002042 0.000389 5 C 0.008137 -0.000136 -0.000947 -0.044909 -0.049504 0.003115 6 H -0.000136 -0.000001 -0.000078 0.000747 0.005671 -0.000175 7 C 0.345226 -0.039752 -0.002373 0.000928 -0.026448 0.005981 8 H -0.033043 -0.001535 0.009772 -0.000394 -0.010719 0.000281 9 H -0.030012 -0.002839 0.000156 -0.000018 0.004410 -0.000173 10 C -0.041337 0.005255 0.000927 -0.002373 -0.024455 0.000159 11 H 0.001601 -0.000152 -0.000018 0.000156 0.000251 0.000010 12 H 0.001438 -0.000144 -0.000394 0.009771 0.002652 -0.000040 13 C 5.038070 0.380723 -0.044909 -0.000947 0.343485 -0.062504 14 H 0.380723 0.643244 0.000747 -0.000078 -0.036865 -0.005634 15 O -0.044909 0.000747 8.277297 -0.048681 0.219734 -0.041421 16 O -0.000947 -0.000078 -0.048681 8.277297 -0.030754 0.002678 17 C 0.343485 -0.036865 0.219734 -0.030754 4.852192 0.385631 18 H -0.062504 -0.005634 -0.041421 0.002678 0.385631 0.647082 19 C -0.049504 0.005671 -0.030754 0.219735 0.328102 -0.036618 20 H 0.003115 -0.000175 0.002678 -0.041422 -0.036618 -0.007011 21 C 0.000858 -0.000339 0.263690 0.263690 -0.055895 0.005457 22 H -0.000403 -0.000002 -0.033045 -0.033045 0.002683 0.000230 23 H 0.002628 0.000082 -0.053218 -0.053218 0.001888 -0.000611 19 20 21 22 23 1 C -0.034651 0.001921 -0.000103 0.000015 -0.000114 2 H 0.002042 0.000389 0.000000 0.000000 0.000000 3 C -0.017455 0.001698 -0.000103 0.000015 -0.000114 4 H 0.000041 0.000012 0.000000 0.000000 0.000000 5 C 0.343484 -0.062503 0.000858 -0.000403 0.002628 6 H -0.036864 -0.005634 -0.000339 -0.000002 0.000082 7 C -0.024456 0.000159 0.000735 0.000131 -0.001229 8 H 0.002652 -0.000040 -0.000850 0.000121 -0.000434 9 H 0.000251 0.000010 0.000002 -0.000002 0.000022 10 C -0.026448 0.005981 0.000735 0.000131 -0.001229 11 H 0.004410 -0.000173 0.000002 -0.000002 0.000022 12 H -0.010719 0.000281 -0.000850 0.000121 -0.000434 13 C -0.049504 0.003115 0.000858 -0.000403 0.002628 14 H 0.005671 -0.000175 -0.000339 -0.000002 0.000082 15 O -0.030754 0.002678 0.263690 -0.033045 -0.053218 16 O 0.219735 -0.041422 0.263690 -0.033045 -0.053218 17 C 0.328102 -0.036618 -0.055895 0.002683 0.001888 18 H -0.036618 -0.007011 0.005457 0.000230 -0.000611 19 C 4.852194 0.385631 -0.055895 0.002683 0.001888 20 H 0.385631 0.647083 0.005457 0.000230 -0.000610 21 C -0.055895 0.005457 4.518820 0.382817 0.362867 22 H 0.002683 0.000230 0.382817 0.651082 -0.074866 23 H 0.001888 -0.000610 0.362867 -0.074866 0.735047 Mulliken charges: 1 1 C -0.071160 2 H 0.085812 3 C -0.071161 4 H 0.085812 5 C -0.117672 6 H 0.086483 7 C -0.186267 8 H 0.107933 9 H 0.098779 10 C -0.186265 11 H 0.098779 12 H 0.107933 13 C -0.117671 14 H 0.086483 15 O -0.522442 16 O -0.522443 17 C 0.174580 18 H 0.099545 19 C 0.174580 20 H 0.099545 21 C 0.308384 22 H 0.101511 23 H 0.078922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014652 3 C 0.014651 5 C -0.031189 7 C 0.020445 10 C 0.020447 13 C -0.031188 15 O -0.522442 16 O -0.522443 17 C 0.274125 19 C 0.274125 21 C 0.488817 APT charges: 1 1 C -0.030702 2 H 0.008604 3 C -0.030703 4 H 0.008604 5 C 0.043275 6 H -0.043856 7 C 0.069602 8 H -0.021580 9 H -0.038036 10 C 0.069602 11 H -0.038036 12 H -0.021580 13 C 0.043274 14 H -0.043856 15 O -0.688501 16 O -0.688500 17 C 0.436656 18 H -0.063967 19 C 0.436656 20 H -0.063968 21 C 0.832362 22 H -0.073038 23 H -0.102313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022098 3 C -0.022099 5 C -0.000581 7 C 0.009986 10 C 0.009986 13 C -0.000582 15 O -0.688501 16 O -0.688500 17 C 0.372689 19 C 0.372688 21 C 0.657012 Electronic spatial extent (au): = 1323.2387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3767 Y= 0.0000 Z= 0.1228 Tot= 1.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4802 YY= -66.7155 ZZ= -63.4749 XY= 0.0000 XZ= 2.2567 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4100 YY= -1.8253 ZZ= 1.4153 XY= 0.0000 XZ= 2.2567 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2964 YYY= -0.0001 ZZZ= -2.8131 XYY= -8.7298 XXY= 0.0001 XXZ= 1.6984 XZZ= 5.9448 YZZ= 0.0000 YYZ= -2.1582 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4438 YYYY= -446.5777 ZZZZ= -383.2536 XXXY= 0.0002 XXXZ= 18.4070 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.8448 ZZZY= -0.0002 XXYY= -234.4216 XXZZ= -209.8371 YYZZ= -135.9637 XXYZ= 0.0000 YYXZ= 4.0478 ZZXY= -0.0001 N-N= 6.769763663275D+02 E-N=-2.519199148497D+03 KE= 4.960457986798D+02 Exact polarizability: 97.028 0.000 88.189 6.498 0.000 79.783 Approx polarizability: 133.139 0.000 144.631 10.760 0.000 115.944 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 --- -8.3213 -2.0396 -0.0006 0.0002 0.0004 4.5660 Low frequencies --- 109.7567 160.9598 236.0762 Diagonal vibrational polarizability: 12.0863068 3.4601071 9.7477248 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.7518 160.9588 236.0754 Red. masses -- 5.2839 2.3058 4.1819 Frc consts -- 0.0375 0.0352 0.1373 IR Inten -- 0.0529 7.9381 4.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 2 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 3 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 4 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 5 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 7 6 0.07 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 8 1 0.12 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 9 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 10 6 -0.07 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 11 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 12 1 -0.12 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 13 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 14 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 15 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 16 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 17 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 18 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 19 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 20 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 21 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 23 1 0.00 -0.43 0.00 0.66 0.00 -0.13 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 249.0065 349.7125 367.0132 Red. masses -- 1.8074 2.4562 4.5000 Frc consts -- 0.0660 0.1770 0.3571 IR Inten -- 0.0806 1.2727 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 2 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.23 -0.02 3 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 4 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 5 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 6 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 7 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 8 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 9 1 0.40 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 10 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 11 1 -0.40 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 13 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 14 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 15 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 16 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 17 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 18 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 19 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 20 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 21 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 396.9456 488.9902 583.6884 Red. masses -- 4.5367 4.1436 4.1052 Frc consts -- 0.4212 0.5837 0.8240 IR Inten -- 0.4163 1.9226 0.3529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 3 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 4 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 5 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.01 6 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 7 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 8 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 9 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 10 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 13 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.01 14 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 15 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 16 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 17 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 18 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.01 19 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 20 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 -0.01 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 620.5008 638.2354 717.3047 Red. masses -- 3.7075 5.9088 1.5310 Frc consts -- 0.8410 1.4181 0.4641 IR Inten -- 0.3780 3.9898 36.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 0.14 0.01 0.07 0.04 0.00 -0.12 2 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 -0.30 0.02 0.59 3 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 0.04 0.00 -0.12 4 1 -0.31 0.02 0.33 -0.03 0.19 0.13 -0.30 -0.02 0.59 5 6 0.02 -0.03 0.13 -0.03 0.29 -0.01 0.02 -0.03 -0.02 6 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 0.03 -0.03 -0.03 7 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 0.00 0.01 0.05 8 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 0.06 0.01 -0.05 9 1 -0.07 0.09 -0.24 0.07 0.07 -0.03 0.06 -0.06 0.09 10 6 0.01 0.11 0.14 -0.01 0.05 -0.22 0.00 -0.01 0.05 11 1 0.07 0.09 0.24 0.07 -0.07 -0.03 0.06 0.06 0.09 12 1 0.07 0.04 0.08 0.04 -0.09 -0.21 0.06 -0.01 -0.05 13 6 -0.02 -0.03 -0.13 -0.03 -0.29 -0.01 0.02 0.03 -0.02 14 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 0.03 0.03 -0.03 15 8 0.04 -0.02 0.02 0.02 0.00 -0.03 -0.01 -0.01 -0.01 16 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 -0.01 0.01 -0.01 17 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 -0.02 0.01 0.06 18 1 0.20 0.07 -0.17 -0.10 0.19 0.12 -0.05 0.06 0.04 19 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 -0.02 -0.01 0.06 20 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 -0.05 -0.06 0.04 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 23 1 0.00 0.04 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 13 14 15 A A A Frequencies -- 742.7636 792.6306 795.6133 Red. masses -- 9.8430 5.0914 3.8409 Frc consts -- 3.1995 1.8846 1.4325 IR Inten -- 0.2098 5.0288 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 1 0.02 0.01 0.04 0.15 -0.03 0.05 -0.16 -0.15 0.11 3 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 4 1 0.02 -0.01 0.04 -0.15 -0.03 -0.05 -0.16 0.15 0.11 5 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 6 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.19 0.20 -0.04 7 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.15 8 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 0.07 0.03 0.05 9 1 -0.02 0.00 -0.07 0.10 -0.06 0.19 0.08 -0.14 0.28 10 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.15 11 1 -0.02 0.00 -0.07 -0.10 -0.06 -0.19 0.08 0.14 0.28 12 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 0.07 -0.03 0.05 13 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 14 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.19 -0.20 -0.04 15 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.02 16 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.02 17 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 18 1 -0.03 0.05 0.05 0.00 0.15 0.18 0.17 -0.25 -0.13 19 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 20 1 -0.03 -0.05 0.05 0.00 0.15 -0.18 0.17 0.25 -0.13 21 6 0.18 0.00 0.16 0.00 -0.05 0.00 0.04 0.00 0.04 22 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.45 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 828.4098 833.3606 867.4326 Red. masses -- 1.5161 2.6229 2.2082 Frc consts -- 0.6130 1.0733 0.9790 IR Inten -- 7.9779 4.6448 6.8920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.06 0.03 0.04 -0.03 0.00 0.03 2 1 -0.08 0.01 -0.01 0.14 0.20 0.13 0.07 -0.01 -0.20 3 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 -0.03 0.00 0.03 4 1 -0.08 -0.01 -0.01 -0.14 0.20 -0.13 0.07 0.01 -0.20 5 6 0.01 0.05 -0.02 0.00 -0.11 0.03 0.04 0.03 -0.10 6 1 -0.01 0.05 -0.07 -0.03 -0.11 0.14 0.19 0.02 -0.38 7 6 0.10 -0.05 0.04 0.02 0.01 0.18 -0.03 -0.13 0.08 8 1 -0.19 -0.34 0.34 0.02 0.16 0.32 0.10 0.02 -0.04 9 1 -0.23 0.29 -0.22 -0.01 0.16 0.24 0.09 -0.31 0.14 10 6 0.10 0.05 0.04 -0.02 0.01 -0.18 -0.03 0.13 0.08 11 1 -0.23 -0.29 -0.22 0.01 0.16 -0.24 0.09 0.31 0.14 12 1 -0.19 0.34 0.34 -0.02 0.16 -0.32 0.10 -0.02 -0.04 13 6 0.01 -0.05 -0.02 0.00 -0.11 -0.03 0.04 -0.03 -0.10 14 1 -0.01 -0.05 -0.07 0.03 -0.11 -0.14 0.19 -0.02 -0.38 15 8 0.01 0.00 0.00 0.03 -0.04 0.03 -0.02 -0.02 -0.01 16 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 -0.02 0.02 -0.01 17 6 -0.02 0.00 0.03 0.06 0.06 -0.09 0.02 0.10 0.06 18 1 0.01 0.07 0.00 0.15 0.24 -0.16 0.01 0.29 -0.02 19 6 -0.02 0.00 0.03 -0.06 0.06 0.09 0.02 -0.10 0.06 20 1 0.01 -0.07 0.00 -0.15 0.24 0.16 0.01 -0.29 -0.02 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 949.5822 960.2408 966.0282 Red. masses -- 2.3759 2.4331 1.4010 Frc consts -- 1.2623 1.3218 0.7703 IR Inten -- 16.2114 0.2122 1.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.06 0.14 -0.04 0.06 -0.09 0.00 0.07 2 1 0.32 0.23 -0.10 0.14 -0.05 0.10 0.20 -0.07 -0.61 3 6 -0.08 0.02 -0.06 0.14 0.04 0.06 0.09 0.00 -0.07 4 1 -0.32 0.23 0.10 0.14 0.05 0.10 -0.20 -0.07 0.61 5 6 -0.09 -0.05 0.02 -0.13 -0.11 -0.05 0.02 -0.02 0.02 6 1 -0.26 -0.05 0.02 -0.41 -0.12 -0.24 0.09 -0.01 0.06 7 6 0.06 0.01 -0.03 0.01 -0.08 0.01 -0.04 0.01 0.01 8 1 -0.03 0.06 0.20 -0.06 -0.36 -0.11 0.03 0.02 -0.12 9 1 -0.04 -0.01 -0.19 -0.08 0.07 -0.04 0.05 0.02 0.16 10 6 -0.06 0.01 0.03 0.01 0.08 0.01 0.04 0.01 -0.01 11 1 0.04 -0.01 0.19 -0.08 -0.07 -0.04 -0.05 0.02 -0.16 12 1 0.03 0.06 -0.20 -0.06 0.36 -0.11 -0.03 0.02 0.12 13 6 0.09 -0.05 -0.02 -0.13 0.11 -0.05 -0.02 -0.02 -0.02 14 1 0.26 -0.05 -0.02 -0.41 0.12 -0.24 -0.09 -0.01 -0.06 15 8 0.01 0.07 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 16 8 -0.01 0.07 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 17 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.03 0.01 0.00 18 1 0.07 -0.19 0.20 -0.02 -0.02 0.01 0.06 0.03 -0.01 19 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.03 0.01 0.00 20 1 -0.07 -0.19 -0.20 -0.02 0.02 0.01 -0.06 0.03 0.01 21 6 0.00 -0.16 0.00 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 0.00 -0.28 0.00 0.04 0.00 0.02 0.00 -0.05 0.00 23 1 0.00 -0.07 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 984.7565 997.7675 1022.8332 Red. masses -- 2.5628 4.8881 4.5446 Frc consts -- 1.4643 2.8671 2.8013 IR Inten -- 36.0627 15.4589 10.6521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 1 -0.32 -0.10 0.25 0.04 0.04 -0.02 0.07 -0.13 0.05 3 6 0.04 0.02 0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 4 1 0.32 -0.10 -0.25 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 5 6 0.04 -0.08 0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 6 1 0.19 -0.07 0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 7 6 -0.06 0.03 -0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 8 1 0.03 0.05 -0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 9 1 0.08 0.06 0.20 0.00 0.06 0.04 -0.02 -0.10 0.07 10 6 0.06 0.03 0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 11 1 -0.08 0.06 -0.20 0.00 -0.06 0.04 0.02 -0.10 -0.07 12 1 -0.03 0.05 0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 13 6 -0.04 -0.08 -0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 14 1 -0.19 -0.07 -0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 15 8 0.03 0.08 0.02 -0.05 0.15 0.00 0.00 0.09 0.01 16 8 -0.03 0.08 -0.02 -0.05 -0.15 0.00 0.00 0.09 -0.01 17 6 0.08 0.04 0.04 0.25 -0.09 0.12 0.13 -0.08 -0.11 18 1 0.26 0.00 0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 19 6 -0.08 0.04 -0.04 0.25 0.09 0.12 -0.13 -0.08 0.11 20 1 -0.26 0.00 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 21 6 0.00 -0.20 0.00 -0.25 0.00 -0.22 0.00 -0.14 0.00 22 1 0.00 -0.28 0.00 -0.26 0.00 -0.25 0.00 -0.30 0.00 23 1 0.00 -0.12 0.00 -0.21 0.00 -0.21 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 1025.8064 1048.6330 1062.8843 Red. masses -- 2.4553 2.1328 3.0422 Frc consts -- 1.5222 1.3818 2.0249 IR Inten -- 8.2615 0.9995 9.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.05 -0.02 0.02 2 1 -0.06 -0.19 -0.06 -0.11 -0.18 -0.04 -0.09 -0.17 -0.11 3 6 0.04 0.01 0.03 0.00 -0.04 0.03 0.05 -0.02 -0.02 4 1 -0.06 0.19 -0.06 0.11 -0.18 0.04 0.09 -0.17 0.11 5 6 -0.08 0.05 -0.07 0.01 0.06 0.16 0.10 0.00 -0.02 6 1 -0.05 0.04 0.00 0.02 0.06 0.54 0.35 0.00 0.00 7 6 0.01 0.18 0.06 0.02 0.02 0.07 0.12 0.00 -0.01 8 1 -0.03 0.15 0.10 0.02 0.11 0.14 -0.07 -0.08 0.29 9 1 -0.01 0.36 0.15 -0.01 0.12 0.09 -0.12 0.06 -0.32 10 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 11 1 -0.01 -0.36 0.15 0.01 0.12 -0.09 0.12 0.06 0.32 12 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.29 13 6 -0.08 -0.05 -0.07 -0.01 0.06 -0.16 -0.10 0.00 0.02 14 1 -0.05 -0.04 0.00 -0.02 0.06 -0.54 -0.35 0.00 0.00 15 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 0.04 0.06 16 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 0.04 -0.06 17 6 0.05 0.10 -0.01 -0.06 -0.05 0.07 -0.16 0.05 -0.06 18 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 0.02 0.06 -0.06 19 6 0.05 -0.10 -0.01 0.06 -0.05 -0.07 0.16 0.05 0.06 20 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 -0.02 0.06 0.06 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 22 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.07 0.00 23 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.11 0.00 28 29 30 A A A Frequencies -- 1088.7157 1113.3352 1133.4213 Red. masses -- 2.7685 2.8904 2.0449 Frc consts -- 1.9334 2.1108 1.5478 IR Inten -- 24.0362 12.7501 119.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 2 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.26 -0.07 3 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 4 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.26 -0.07 5 6 -0.06 0.03 0.16 0.09 0.00 0.00 -0.02 -0.01 -0.01 6 1 0.26 0.04 0.25 0.40 0.00 -0.04 0.29 -0.01 -0.16 7 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 8 1 -0.04 -0.34 -0.22 -0.06 -0.09 0.26 -0.01 -0.06 -0.06 9 1 -0.02 0.10 0.08 -0.10 0.12 -0.26 -0.02 0.14 0.07 10 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 11 1 -0.02 -0.10 0.08 0.10 0.12 0.26 -0.02 -0.14 0.07 12 1 -0.04 0.34 -0.22 0.06 -0.09 -0.26 -0.01 0.06 -0.06 13 6 -0.06 -0.03 0.16 -0.09 0.00 0.00 -0.02 0.01 -0.01 14 1 0.26 -0.04 0.25 -0.40 0.00 0.04 0.29 0.01 -0.16 15 8 -0.04 -0.01 0.00 -0.07 -0.04 -0.05 0.08 0.03 0.08 16 8 -0.04 0.01 0.00 0.07 -0.04 0.05 0.08 -0.03 0.08 17 6 0.11 0.13 -0.06 0.16 0.04 0.13 -0.08 0.04 -0.02 18 1 0.00 0.18 -0.08 0.13 0.22 0.05 -0.03 -0.28 0.12 19 6 0.11 -0.13 -0.06 -0.16 0.04 -0.13 -0.08 -0.04 -0.02 20 1 0.00 -0.18 -0.08 -0.13 0.22 -0.05 -0.03 0.28 0.12 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 -0.18 22 1 0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 0.24 23 1 -0.10 0.00 -0.03 0.00 -0.12 0.00 -0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1149.7876 1163.0947 1186.1321 Red. masses -- 1.3086 1.0836 2.1007 Frc consts -- 1.0193 0.8637 1.7413 IR Inten -- 27.3584 7.8409 119.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 1 0.21 0.40 0.14 0.17 0.32 0.09 -0.06 -0.10 -0.05 3 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 1 0.21 -0.40 0.14 0.17 -0.32 0.09 -0.06 0.10 -0.05 5 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 6 1 -0.25 0.02 0.03 0.13 0.02 -0.31 -0.01 -0.01 -0.09 7 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.11 0.08 -0.01 0.02 -0.01 0.00 0.04 0.04 9 1 0.00 -0.07 -0.05 0.01 0.33 0.25 0.01 0.04 0.04 10 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.07 -0.05 0.01 -0.33 0.25 0.01 -0.04 0.04 12 1 0.01 -0.11 0.08 -0.01 -0.02 -0.01 0.00 -0.04 0.04 13 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 14 1 -0.25 -0.02 0.03 0.13 -0.02 -0.31 -0.01 0.01 -0.09 15 8 0.02 0.02 0.05 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 16 8 0.02 -0.02 0.05 -0.01 0.01 -0.01 -0.11 0.00 -0.02 17 6 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.05 -0.05 0.04 18 1 0.04 0.23 -0.11 -0.06 -0.21 0.09 -0.07 -0.19 0.09 19 6 -0.02 -0.04 -0.03 0.02 -0.01 -0.01 0.05 0.05 0.04 20 1 0.04 -0.23 -0.11 -0.06 0.21 0.09 -0.07 0.19 0.09 21 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.21 0.00 -0.03 22 1 0.12 0.00 0.28 -0.04 0.00 -0.08 0.36 0.00 0.61 23 1 -0.31 0.00 -0.13 0.08 0.00 0.04 -0.48 0.00 -0.12 34 35 36 A A A Frequencies -- 1201.8060 1212.3356 1260.4997 Red. masses -- 1.2943 1.0616 1.1808 Frc consts -- 1.1014 0.9193 1.1054 IR Inten -- 3.4086 0.0181 0.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 1 0.14 0.22 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 3 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 4 1 0.14 -0.22 0.02 0.00 0.00 0.00 0.02 0.02 0.01 5 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 6 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 7 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 8 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.14 9 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.40 0.10 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 11 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.40 -0.10 12 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.14 13 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 14 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 15 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 17 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 18 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 0.05 -0.14 0.03 19 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 20 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.05 -0.14 -0.03 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.05 0.00 0.70 0.00 0.00 -0.04 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.70 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1281.8863 1296.3969 1317.7400 Red. masses -- 1.4948 1.6526 1.2650 Frc consts -- 1.4472 1.6364 1.2942 IR Inten -- 3.3262 0.5914 0.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 2 1 -0.08 -0.15 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 3 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 4 1 -0.08 0.15 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 5 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 6 1 -0.27 -0.03 -0.08 0.04 0.02 0.52 -0.32 -0.02 -0.14 7 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 8 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.22 0.15 9 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 10 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 11 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 12 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.22 -0.15 13 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 14 1 -0.27 0.03 -0.08 -0.04 0.02 -0.52 0.32 -0.02 0.14 15 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 16 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.03 17 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 18 1 -0.20 0.29 -0.16 -0.11 -0.24 0.05 0.34 -0.27 0.09 19 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 20 1 -0.20 -0.29 -0.16 0.11 -0.24 -0.05 -0.34 -0.27 -0.09 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1329.4516 1338.1272 1364.3278 Red. masses -- 1.3071 1.3152 1.6683 Frc consts -- 1.3612 1.3875 1.8297 IR Inten -- 0.6874 0.0047 0.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 1 0.13 0.22 0.07 0.06 0.14 0.04 -0.03 -0.02 -0.03 3 6 0.02 -0.04 0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 4 1 -0.13 0.22 -0.07 -0.06 0.14 -0.04 -0.03 0.02 -0.03 5 6 -0.05 -0.01 0.01 0.04 -0.01 -0.05 0.08 0.06 0.01 6 1 0.34 0.00 -0.04 -0.13 0.00 0.36 -0.47 0.05 -0.03 7 6 0.00 0.02 0.03 0.00 0.07 0.05 -0.01 0.06 0.02 8 1 0.01 -0.16 -0.13 0.00 -0.18 -0.17 -0.01 -0.20 -0.21 9 1 -0.02 -0.05 -0.05 -0.03 -0.36 -0.29 0.00 -0.11 -0.09 10 6 0.00 0.02 -0.03 0.00 0.07 -0.05 -0.01 -0.06 0.02 11 1 0.02 -0.05 0.05 0.03 -0.36 0.29 0.00 0.11 -0.09 12 1 -0.01 -0.16 0.13 0.00 -0.18 0.17 -0.01 0.20 -0.21 13 6 0.05 -0.01 -0.01 -0.04 -0.01 0.05 0.08 -0.06 0.01 14 1 -0.34 0.00 0.04 0.13 0.00 -0.36 -0.47 -0.05 -0.03 15 8 -0.02 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 16 8 0.02 -0.02 0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 17 6 -0.01 0.07 -0.03 0.01 -0.03 0.00 0.01 0.12 0.00 18 1 0.12 -0.43 0.17 0.07 0.14 -0.06 -0.02 -0.33 0.19 19 6 0.01 0.07 0.03 -0.01 -0.03 0.00 0.01 -0.12 0.00 20 1 -0.12 -0.43 -0.17 -0.07 0.14 0.06 -0.02 0.33 0.19 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.12 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 23 1 0.00 0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.9570 1386.3661 1386.9741 Red. masses -- 1.2568 1.4663 1.3190 Frc consts -- 1.3898 1.6604 1.4950 IR Inten -- 7.9366 0.1617 1.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.02 0.03 -0.01 -0.01 -0.01 2 1 -0.01 -0.03 0.00 -0.08 -0.21 -0.04 -0.02 -0.02 0.00 3 6 0.00 0.01 0.00 -0.06 0.02 -0.03 -0.01 0.01 -0.01 4 1 -0.01 0.03 0.00 0.08 -0.21 0.04 -0.02 0.02 0.00 5 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 6 1 -0.07 -0.03 0.22 0.12 0.01 0.18 0.08 -0.01 -0.43 7 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.06 0.01 8 1 0.01 0.11 0.08 -0.01 -0.08 -0.09 0.01 -0.14 -0.19 9 1 0.02 0.19 0.20 0.02 0.10 0.08 -0.03 -0.11 -0.15 10 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 -0.06 0.01 11 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 -0.03 0.11 -0.15 12 1 0.01 -0.11 0.08 0.01 -0.08 0.09 0.01 0.14 -0.19 13 6 0.03 0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 14 1 -0.07 0.03 0.22 -0.12 0.01 -0.18 0.08 0.01 -0.43 15 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 16 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 17 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 18 1 0.57 -0.10 0.06 0.54 0.15 -0.05 0.42 0.14 -0.09 19 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 20 1 0.57 0.10 0.06 -0.54 0.15 0.05 0.42 -0.14 -0.09 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.02 0.00 0.21 0.00 0.02 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1402.3124 1448.3279 1506.1055 Red. masses -- 1.5354 1.2772 1.0743 Frc consts -- 1.7790 1.5785 1.4357 IR Inten -- 0.7660 8.1112 1.1141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.21 0.46 0.11 0.01 0.02 0.00 0.01 0.02 0.00 3 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.21 0.46 -0.11 -0.01 0.02 0.00 -0.01 0.02 0.00 5 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 0.01 6 1 -0.06 0.05 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.01 7 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 8 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 9 1 0.00 0.15 0.10 0.00 -0.01 -0.01 0.32 -0.24 0.28 10 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 11 1 0.00 0.15 -0.10 0.00 -0.01 0.01 -0.32 -0.24 -0.28 12 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 13 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 14 1 0.06 0.05 0.03 0.05 0.00 -0.01 0.00 0.01 0.01 15 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 17 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.31 0.18 -0.07 -0.18 0.08 -0.02 0.01 0.00 0.00 19 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.31 0.18 0.07 0.18 0.08 0.02 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1524.2372 1574.4637 1685.9006 Red. masses -- 1.0984 1.0935 5.7918 Frc consts -- 1.5035 1.5972 9.6990 IR Inten -- 6.5152 4.1452 1.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 6 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 7 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 8 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.03 -0.01 0.06 9 1 -0.32 0.24 -0.27 -0.05 0.04 -0.05 0.04 0.00 0.05 10 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 11 1 -0.32 -0.24 -0.27 -0.05 -0.04 -0.05 0.04 0.00 0.05 12 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.03 0.01 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 14 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 0.03 0.00 19 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 20 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 -0.03 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2970.9551 3056.3381 3062.8662 Red. masses -- 1.0690 1.0967 1.0615 Frc consts -- 5.5592 6.0357 5.8674 IR Inten -- 102.5502 87.5007 18.2664 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 -0.16 0.19 9 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.39 -0.17 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 11 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.39 -0.17 -0.25 12 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 -0.16 -0.19 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.00 -0.05 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.03 -0.08 0.00 -0.05 0.12 21 6 0.00 0.00 0.07 0.08 0.00 -0.04 0.00 0.00 0.00 22 1 -0.20 0.00 0.07 -0.94 0.00 0.23 0.00 0.00 0.00 23 1 0.14 0.00 -0.96 -0.01 0.00 0.18 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.4947 3072.3548 3080.1808 Red. masses -- 1.0865 1.0624 1.0873 Frc consts -- 6.0197 5.9084 6.0777 IR Inten -- 1.6582 32.5959 74.8365 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 0.21 -0.01 7 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 8 1 0.09 -0.04 0.04 -0.40 0.16 -0.19 0.06 -0.03 0.03 9 1 -0.09 -0.04 0.06 0.38 0.16 -0.24 -0.07 -0.03 0.05 10 6 0.00 0.01 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 11 1 0.09 -0.04 -0.06 0.38 -0.16 -0.24 -0.07 0.03 0.05 12 1 -0.09 -0.04 -0.04 -0.40 -0.16 -0.19 0.06 0.03 0.03 13 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 14 1 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.21 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.01 0.25 0.63 0.00 0.02 0.05 0.01 0.25 0.61 19 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 20 1 -0.01 0.25 -0.63 0.00 -0.02 0.05 0.01 -0.25 0.61 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.11 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.1583 3096.8966 3099.3286 Red. masses -- 1.0862 1.0876 1.1067 Frc consts -- 6.1231 6.1459 6.2634 IR Inten -- 75.0657 1.7769 0.1396 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 1 0.04 -0.03 0.02 0.03 -0.03 0.01 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 1 -0.04 -0.03 -0.02 0.03 0.03 0.01 0.00 0.00 0.00 5 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 6 1 -0.02 0.69 -0.01 -0.02 0.64 -0.01 0.00 0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.07 0.00 0.00 8 1 -0.07 0.03 -0.03 0.10 -0.04 0.05 0.43 -0.18 0.22 9 1 0.04 0.02 -0.03 -0.09 -0.04 0.06 0.37 0.17 -0.26 10 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.07 0.00 0.00 11 1 -0.04 0.02 0.03 -0.09 0.04 0.06 -0.37 0.17 0.26 12 1 0.07 0.03 0.03 0.10 0.04 0.05 -0.43 -0.18 -0.22 13 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 14 1 0.02 0.69 0.01 -0.02 -0.64 -0.01 0.00 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 18 1 0.00 0.04 0.10 0.00 -0.09 -0.21 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 20 1 0.00 0.04 -0.10 0.00 0.09 -0.21 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3117.9666 3181.2298 3203.7598 Red. masses -- 1.1058 1.0857 1.1022 Frc consts -- 6.3341 6.4736 6.6654 IR Inten -- 39.7053 6.8557 29.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 2 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 3 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 4 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 5 6 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 0.05 0.00 0.00 -0.04 0.00 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 0.21 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 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.055741527.335441666.79624 X 0.99994 0.00000 0.01129 Y 0.00000 1.00000 0.00000 Z -0.01129 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09655 0.05671 0.05196 Rotational constants (GHZ): 2.01185 1.18163 1.08276 Zero-point vibrational energy 524084.9 (Joules/Mol) 125.25930 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.91 231.58 339.66 358.26 503.16 (Kelvin) 528.05 571.12 703.55 839.80 892.76 918.28 1032.04 1068.67 1140.42 1144.71 1191.90 1199.02 1248.04 1366.24 1381.57 1389.90 1416.84 1435.56 1471.63 1475.90 1508.75 1529.25 1566.42 1601.84 1630.74 1654.29 1673.43 1706.58 1729.13 1744.28 1813.58 1844.35 1865.22 1895.93 1912.78 1925.26 1962.96 1971.06 1994.67 1995.54 2017.61 2083.82 2166.95 2193.03 2265.30 2425.63 4274.54 4397.38 4406.78 4412.00 4420.43 4431.69 4450.36 4455.74 4459.24 4486.05 4577.07 4609.49 Zero-point correction= 0.199613 (Hartree/Particle) Thermal correction to Energy= 0.207674 Thermal correction to Enthalpy= 0.208618 Thermal correction to Gibbs Free Energy= 0.166893 Sum of electronic and zero-point Energies= -500.402065 Sum of electronic and thermal Energies= -500.394005 Sum of electronic and thermal Enthalpies= -500.393061 Sum of electronic and thermal Free Energies= -500.434786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.317 33.893 87.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.540 27.931 17.636 Vibration 1 0.606 1.941 3.273 Vibration 2 0.622 1.890 2.538 Vibration 3 0.655 1.786 1.832 Vibration 4 0.662 1.764 1.738 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171732D-76 -76.765148 -176.758285 Total V=0 0.112318D+16 15.050449 34.654940 Vib (Bot) 0.430634D-90 -90.365892 -208.075155 Vib (Bot) 1 0.186623D+01 0.270966 0.623922 Vib (Bot) 2 0.125564D+01 0.098864 0.227643 Vib (Bot) 3 0.832061D+00 -0.079845 -0.183850 Vib (Bot) 4 0.784170D+00 -0.105590 -0.243129 Vib (Bot) 5 0.527673D+00 -0.277635 -0.639278 Vib (Bot) 6 0.497065D+00 -0.303587 -0.699035 Vib (Bot) 7 0.450021D+00 -0.346767 -0.798460 Vib (Bot) 8 0.339377D+00 -0.469318 -1.080644 Vib (Bot) 9 0.260103D+00 -0.584855 -1.346679 Vib (Bot) 10 0.235557D+00 -0.627903 -1.445801 Vib (V=0) 0.281647D+02 1.449705 3.338070 Vib (V=0) 1 0.243205D+01 0.385973 0.888736 Vib (V=0) 2 0.185153D+01 0.267530 0.616011 Vib (V=0) 3 0.147073D+01 0.167534 0.385762 Vib (V=0) 4 0.143001D+01 0.155340 0.357683 Vib (V=0) 5 0.122694D+01 0.088823 0.204522 Vib (V=0) 6 0.120503D+01 0.080999 0.186508 Vib (V=0) 7 0.117270D+01 0.069185 0.159305 Vib (V=0) 8 0.110430D+01 0.043087 0.099210 Vib (V=0) 9 0.106361D+01 0.026781 0.061666 Vib (V=0) 10 0.105271D+01 0.022308 0.051367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540959D+06 5.733165 13.201099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008609 -0.000031344 -0.000011577 2 1 0.000007506 0.000004141 0.000000319 3 6 0.000008577 0.000031854 -0.000011847 4 1 0.000007637 -0.000004219 0.000000252 5 6 0.000003980 -0.000024937 0.000038269 6 1 0.000000619 0.000031876 0.000000332 7 6 -0.000003771 0.000028741 0.000034521 8 1 0.000015770 -0.000003861 -0.000012790 9 1 -0.000001941 0.000001761 -0.000008018 10 6 -0.000002484 -0.000028034 0.000033748 11 1 -0.000002059 -0.000002090 -0.000008039 12 1 0.000014652 0.000004134 -0.000012418 13 6 0.000005045 0.000024584 0.000038769 14 1 0.000000726 -0.000031771 0.000000487 15 8 -0.000165758 -0.000128381 0.000105950 16 8 -0.000165137 0.000128863 0.000106318 17 6 0.000147097 0.000019776 -0.000066707 18 1 -0.000079748 -0.000000049 0.000025262 19 6 0.000147585 -0.000021240 -0.000067396 20 1 -0.000079216 0.000000221 0.000024901 21 6 0.000106342 0.000000291 -0.000247509 22 1 0.000009625 -0.000000228 0.000035960 23 1 0.000016344 -0.000000089 0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247509 RMS 0.000062029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159808 RMS 0.000026234 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00337 0.00351 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02283 0.02426 0.02736 0.03415 Eigenvalues --- 0.03798 0.03985 0.04028 0.04253 0.04458 Eigenvalues --- 0.04536 0.04885 0.05621 0.06026 0.06483 Eigenvalues --- 0.06742 0.06797 0.07854 0.08196 0.08428 Eigenvalues --- 0.08586 0.08812 0.09468 0.09771 0.10095 Eigenvalues --- 0.10657 0.11026 0.11113 0.11412 0.12513 Eigenvalues --- 0.17343 0.17932 0.19549 0.19735 0.22064 Eigenvalues --- 0.22906 0.23673 0.24692 0.25445 0.26772 Eigenvalues --- 0.27036 0.29423 0.29942 0.31644 0.31876 Eigenvalues --- 0.33311 0.33346 0.33660 0.33805 0.33863 Eigenvalues --- 0.33906 0.34087 0.34332 0.34852 0.35896 Eigenvalues --- 0.35992 0.39310 0.53236 Angle between quadratic step and forces= 54.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022761 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05242 0.00000 0.00000 0.00001 0.00001 2.05242 R2 2.53086 0.00003 0.00000 0.00005 0.00005 2.53091 R3 2.86148 0.00002 0.00000 0.00007 0.00007 2.86155 R4 2.05242 0.00000 0.00000 0.00001 0.00001 2.05242 R5 2.86148 0.00002 0.00000 0.00007 0.00007 2.86155 R6 2.06627 -0.00003 0.00000 -0.00010 -0.00010 2.06617 R7 2.93653 0.00001 0.00000 0.00004 0.00004 2.93658 R8 2.93130 0.00005 0.00000 0.00003 0.00003 2.93134 R9 2.06748 -0.00002 0.00000 -0.00006 -0.00006 2.06741 R10 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R11 2.93676 0.00001 0.00000 0.00008 0.00008 2.93684 R12 2.93654 0.00001 0.00000 0.00004 0.00004 2.93658 R13 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R14 2.06747 -0.00002 0.00000 -0.00006 -0.00006 2.06741 R15 2.06627 -0.00003 0.00000 -0.00010 -0.00010 2.06617 R16 2.93130 0.00005 0.00000 0.00004 0.00004 2.93134 R17 2.69831 0.00008 0.00000 0.00045 0.00045 2.69876 R18 2.67086 -0.00016 0.00000 -0.00059 -0.00059 2.67026 R19 2.69831 0.00008 0.00000 0.00045 0.00045 2.69876 R20 2.67085 -0.00016 0.00000 -0.00059 -0.00059 2.67026 R21 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R22 2.93796 0.00000 0.00000 0.00011 0.00011 2.93807 R23 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R24 2.07300 -0.00002 0.00000 -0.00001 -0.00001 2.07299 R25 2.08396 0.00000 0.00000 0.00011 0.00011 2.08407 A1 2.16167 0.00000 0.00000 -0.00005 -0.00005 2.16162 A2 2.12459 0.00001 0.00000 0.00006 0.00006 2.12466 A3 1.99681 -0.00001 0.00000 -0.00001 -0.00001 1.99680 A4 2.16168 0.00000 0.00000 -0.00005 -0.00005 2.16162 A5 1.99681 -0.00001 0.00000 -0.00001 -0.00001 1.99680 A6 2.12459 0.00001 0.00000 0.00006 0.00006 2.12465 A7 1.96738 0.00000 0.00000 -0.00003 -0.00003 1.96734 A8 1.88653 0.00000 0.00000 -0.00001 -0.00001 1.88652 A9 1.85666 -0.00001 0.00000 -0.00004 -0.00004 1.85663 A10 1.93302 -0.00001 0.00000 -0.00002 -0.00002 1.93300 A11 1.91854 0.00000 0.00000 0.00002 0.00002 1.91856 A12 1.89902 0.00002 0.00000 0.00009 0.00009 1.89911 A13 1.86675 0.00000 0.00000 0.00007 0.00007 1.86682 A14 1.94439 0.00000 0.00000 0.00002 0.00002 1.94441 A15 1.90147 0.00000 0.00000 -0.00003 -0.00003 1.90144 A16 1.93666 0.00001 0.00000 0.00004 0.00004 1.93670 A17 1.90262 0.00000 0.00000 -0.00008 -0.00008 1.90254 A18 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A19 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A20 1.90262 0.00000 0.00000 -0.00008 -0.00008 1.90254 A21 1.90147 0.00000 0.00000 -0.00004 -0.00004 1.90144 A22 1.93665 0.00001 0.00000 0.00005 0.00005 1.93670 A23 1.94440 0.00000 0.00000 0.00001 0.00001 1.94441 A24 1.86675 0.00000 0.00000 0.00007 0.00007 1.86682 A25 1.88653 0.00000 0.00000 -0.00001 -0.00001 1.88652 A26 1.96738 0.00000 0.00000 -0.00003 -0.00003 1.96734 A27 1.85666 -0.00001 0.00000 -0.00004 -0.00004 1.85663 A28 1.93303 -0.00001 0.00000 -0.00003 -0.00003 1.93300 A29 1.89901 0.00002 0.00000 0.00009 0.00009 1.89911 A30 1.91854 0.00000 0.00000 0.00002 0.00002 1.91856 A31 1.90400 0.00001 0.00000 0.00000 0.00000 1.90400 A32 1.90400 0.00001 0.00000 0.00000 0.00000 1.90400 A33 1.98752 0.00004 0.00000 0.00010 0.00010 1.98762 A34 1.90909 0.00002 0.00000 0.00053 0.00053 1.90962 A35 1.91130 0.00000 0.00000 -0.00001 -0.00001 1.91129 A36 1.87239 -0.00003 0.00000 -0.00065 -0.00065 1.87174 A37 1.83141 -0.00004 0.00000 -0.00019 -0.00019 1.83122 A38 1.95180 0.00001 0.00000 0.00019 0.00019 1.95199 A39 1.98753 0.00004 0.00000 0.00010 0.00010 1.98762 A40 1.91130 0.00000 0.00000 -0.00002 -0.00002 1.91129 A41 1.90908 0.00002 0.00000 0.00054 0.00054 1.90962 A42 1.83141 -0.00004 0.00000 -0.00019 -0.00019 1.83122 A43 1.87239 -0.00003 0.00000 -0.00065 -0.00065 1.87174 A44 1.95180 0.00001 0.00000 0.00019 0.00019 1.95199 A45 1.88941 0.00006 0.00000 0.00020 0.00020 1.88961 A46 1.90406 0.00000 0.00000 0.00019 0.00019 1.90425 A47 1.92866 -0.00003 0.00000 -0.00011 -0.00011 1.92855 A48 1.90406 0.00000 0.00000 0.00018 0.00018 1.90425 A49 1.92866 -0.00003 0.00000 -0.00011 -0.00011 1.92855 A50 1.90860 -0.00001 0.00000 -0.00033 -0.00033 1.90827 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12641 0.00001 0.00000 0.00018 0.00018 -3.12623 D3 3.12641 -0.00001 0.00000 -0.00018 -0.00018 3.12623 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.02354 0.00000 0.00000 -0.00014 -0.00014 -0.02368 D6 2.11883 -0.00001 0.00000 -0.00021 -0.00021 2.11862 D7 -2.12738 0.00001 0.00000 -0.00012 -0.00012 -2.12750 D8 3.13289 0.00001 0.00000 0.00003 0.00003 3.13292 D9 -1.00793 0.00000 0.00000 -0.00003 -0.00003 -1.00797 D10 1.02904 0.00001 0.00000 0.00005 0.00005 1.02909 D11 1.00793 0.00000 0.00000 0.00003 0.00003 1.00797 D12 -3.13288 -0.00001 0.00000 -0.00003 -0.00003 -3.13292 D13 -1.02904 -0.00001 0.00000 -0.00005 -0.00005 -1.02909 D14 -2.11883 0.00001 0.00000 0.00021 0.00021 -2.11862 D15 0.02353 0.00000 0.00000 0.00015 0.00015 0.02368 D16 2.12737 -0.00001 0.00000 0.00013 0.00013 2.12750 D17 0.95608 0.00001 0.00000 0.00002 0.00002 0.95610 D18 -1.16544 0.00000 0.00000 0.00002 0.00002 -1.16542 D19 3.08641 0.00000 0.00000 0.00001 0.00001 3.08641 D20 3.11926 0.00001 0.00000 -0.00005 -0.00005 3.11921 D21 0.99774 0.00000 0.00000 -0.00005 -0.00005 0.99769 D22 -1.03360 0.00000 0.00000 -0.00006 -0.00006 -1.03366 D23 -1.05326 0.00001 0.00000 0.00002 0.00002 -1.05324 D24 3.10840 0.00000 0.00000 0.00002 0.00002 3.10842 D25 1.07706 0.00000 0.00000 0.00001 0.00001 1.07707 D26 -3.01913 0.00002 0.00000 0.00014 0.00014 -3.01899 D27 -0.97507 -0.00001 0.00000 -0.00005 -0.00005 -0.97513 D28 1.16956 0.00001 0.00000 0.00052 0.00052 1.17007 D29 1.12902 0.00002 0.00000 0.00019 0.00019 1.12921 D30 -3.11011 -0.00001 0.00000 0.00000 0.00000 -3.11011 D31 -0.96548 0.00001 0.00000 0.00057 0.00057 -0.96491 D32 -0.99052 0.00002 0.00000 0.00015 0.00015 -0.99037 D33 1.05354 -0.00001 0.00000 -0.00004 -0.00004 1.05350 D34 -3.08501 0.00002 0.00000 0.00053 0.00053 -3.08448 D35 2.10438 -0.00001 0.00000 -0.00002 -0.00002 2.10436 D36 -2.07792 -0.00001 0.00000 -0.00010 -0.00010 -2.07802 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 -2.10091 0.00000 0.00000 0.00010 0.00010 -2.10081 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D40 2.07788 0.00000 0.00000 0.00014 0.00014 2.07802 D41 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D42 2.10087 0.00000 0.00000 -0.00006 -0.00006 2.10081 D43 -2.10441 0.00001 0.00000 0.00006 0.00006 -2.10436 D44 -3.08638 0.00000 0.00000 -0.00004 -0.00004 -3.08641 D45 1.03363 0.00000 0.00000 0.00003 0.00003 1.03366 D46 -1.07703 0.00000 0.00000 -0.00004 -0.00004 -1.07707 D47 1.16547 0.00000 0.00000 -0.00005 -0.00005 1.16542 D48 -0.99771 0.00000 0.00000 0.00002 0.00002 -0.99769 D49 -3.10837 0.00000 0.00000 -0.00005 -0.00005 -3.10842 D50 -0.95605 -0.00001 0.00000 -0.00004 -0.00004 -0.95610 D51 -3.11924 -0.00001 0.00000 0.00003 0.00003 -3.11921 D52 1.05329 -0.00001 0.00000 -0.00004 -0.00004 1.05324 D53 3.01914 -0.00002 0.00000 -0.00014 -0.00014 3.01899 D54 -1.16954 -0.00001 0.00000 -0.00053 -0.00053 -1.17007 D55 0.97509 0.00001 0.00000 0.00004 0.00004 0.97513 D56 0.99052 -0.00002 0.00000 -0.00016 -0.00016 0.99037 D57 3.08503 -0.00002 0.00000 -0.00054 -0.00054 3.08448 D58 -1.05353 0.00001 0.00000 0.00003 0.00003 -1.05350 D59 -1.12901 -0.00002 0.00000 -0.00020 -0.00020 -1.12921 D60 0.96549 -0.00001 0.00000 -0.00058 -0.00058 0.96491 D61 3.11013 0.00001 0.00000 -0.00001 -0.00001 3.11011 D62 -1.88824 -0.00001 0.00000 0.00032 0.00032 -1.88791 D63 2.27988 -0.00003 0.00000 0.00005 0.00005 2.27993 D64 0.20158 -0.00001 0.00000 0.00024 0.00024 0.20181 D65 -0.33644 0.00001 0.00000 -0.00048 -0.00048 -0.33692 D66 -2.40643 -0.00003 0.00000 -0.00091 -0.00091 -2.40734 D67 1.77786 -0.00001 0.00000 -0.00056 -0.00056 1.77731 D68 1.88825 0.00001 0.00000 -0.00033 -0.00033 1.88791 D69 -0.20157 0.00001 0.00000 -0.00024 -0.00024 -0.20181 D70 -2.27987 0.00003 0.00000 -0.00005 -0.00005 -2.27993 D71 0.33644 -0.00001 0.00000 0.00048 0.00048 0.33692 D72 2.40642 0.00003 0.00000 0.00092 0.00092 2.40734 D73 -1.77787 0.00001 0.00000 0.00056 0.00056 -1.77731 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.13994 0.00002 0.00000 0.00000 0.00000 2.13995 D76 -2.11908 -0.00003 0.00000 -0.00078 -0.00078 -2.11986 D77 -2.13996 -0.00002 0.00000 0.00001 0.00001 -2.13995 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02416 -0.00005 0.00000 -0.00078 -0.00078 2.02338 D80 2.11906 0.00003 0.00000 0.00080 0.00080 2.11986 D81 -2.02417 0.00005 0.00000 0.00079 0.00079 -2.02338 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.195082D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0861 -DE/DX = 0.0 ! ! R5 R(3,13) 1.5142 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5539 -DE/DX = 0.0 ! ! R8 R(5,19) 1.5512 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5541 -DE/DX = 0.0 ! ! R12 R(7,13) 1.5539 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0937 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5512 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4279 -DE/DX = 0.0001 ! ! R18 R(15,21) 1.4134 -DE/DX = -0.0002 ! ! R19 R(16,19) 1.4279 -DE/DX = 0.0001 ! ! R20 R(16,21) 1.4134 -DE/DX = -0.0002 ! ! R21 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R22 R(17,19) 1.5547 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0942 -DE/DX = 0.0 ! ! R24 R(21,22) 1.097 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8548 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7303 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.409 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8549 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.409 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.7302 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7224 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.0903 -DE/DX = 0.0 ! ! A9 A(1,5,19) 106.379 -DE/DX = 0.0 ! ! A10 A(6,5,10) 110.7542 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.9241 -DE/DX = 0.0 ! ! A12 A(10,5,19) 108.8056 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.957 -DE/DX = 0.0 ! ! A14 A(8,7,10) 111.4055 -DE/DX = 0.0 ! ! A15 A(8,7,13) 108.9463 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.9622 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.0124 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.4859 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.4857 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.0123 -DE/DX = 0.0 ! ! A21 A(5,10,12) 108.9465 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.962 -DE/DX = 0.0 ! ! A23 A(7,10,12) 111.4058 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.9571 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.0905 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.7224 -DE/DX = 0.0 ! ! A27 A(3,13,17) 106.379 -DE/DX = 0.0 ! ! A28 A(7,13,14) 110.7542 -DE/DX = 0.0 ! ! A29 A(7,13,17) 108.8055 -DE/DX = 0.0 ! ! A30 A(14,13,17) 109.9241 -DE/DX = 0.0 ! ! A31 A(17,15,21) 109.0913 -DE/DX = 0.0 ! ! A32 A(19,16,21) 109.0912 -DE/DX = 0.0 ! ! A33 A(13,17,15) 113.8767 -DE/DX = 0.0 ! ! A34 A(13,17,18) 109.3826 -DE/DX = 0.0 ! ! A35 A(13,17,19) 109.5095 -DE/DX = 0.0 ! ! A36 A(15,17,18) 107.2802 -DE/DX = 0.0 ! ! A37 A(15,17,19) 104.9319 -DE/DX = 0.0 ! ! A38 A(18,17,19) 111.83 -DE/DX = 0.0 ! ! A39 A(5,19,16) 113.877 -DE/DX = 0.0 ! ! A40 A(5,19,17) 109.5096 -DE/DX = 0.0 ! ! A41 A(5,19,20) 109.3825 -DE/DX = 0.0 ! ! A42 A(16,19,17) 104.932 -DE/DX = 0.0 ! ! A43 A(16,19,20) 107.2798 -DE/DX = 0.0 ! ! A44 A(17,19,20) 111.83 -DE/DX = 0.0 ! ! A45 A(15,21,16) 108.2551 -DE/DX = 0.0001 ! ! A46 A(15,21,22) 109.0946 -DE/DX = 0.0 ! ! A47 A(15,21,23) 110.5043 -DE/DX = 0.0 ! ! A48 A(16,21,22) 109.0948 -DE/DX = 0.0 ! ! A49 A(16,21,23) 110.5044 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3546 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -179.1301 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.1298 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -1.3485 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 121.3999 -DE/DX = 0.0 ! ! D7 D(2,1,5,19) -121.8899 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.5012 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7504 -DE/DX = 0.0 ! ! D10 D(3,1,5,19) 58.9598 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7504 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.501 -DE/DX = 0.0 ! ! D13 D(1,3,13,17) -58.9597 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -121.4003 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 1.3483 -DE/DX = 0.0 ! ! D16 D(4,3,13,17) 121.8896 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.7793 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.7747 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.838 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7204 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1665 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.2209 -DE/DX = 0.0 ! ! D23 D(19,5,10,7) -60.3476 -DE/DX = 0.0 ! ! D24 D(19,5,10,11) 178.0985 -DE/DX = 0.0 ! ! D25 D(19,5,10,12) 61.7111 -DE/DX = 0.0 ! ! D26 D(1,5,19,16) -172.9835 -DE/DX = 0.0 ! ! D27 D(1,5,19,17) -55.8677 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.0107 -DE/DX = 0.0 ! ! D29 D(6,5,19,16) 64.6879 -DE/DX = 0.0 ! ! D30 D(6,5,19,17) -178.1963 -DE/DX = 0.0 ! ! D31 D(6,5,19,20) -55.318 -DE/DX = 0.0 ! ! D32 D(10,5,19,16) -56.7524 -DE/DX = 0.0 ! ! D33 D(10,5,19,17) 60.3634 -DE/DX = 0.0 ! ! D34 D(10,5,19,20) -176.7583 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.572 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -119.0561 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) -0.0011 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.3732 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) -0.0013 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 119.0537 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) -0.0009 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.371 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.5741 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.8363 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.2224 -DE/DX = 0.0 ! ! D46 D(8,7,13,17) -61.7095 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.7765 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1648 -DE/DX = 0.0 ! ! D49 D(9,7,13,17) -178.0967 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.7779 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7192 -DE/DX = 0.0 ! ! D52 D(10,7,13,17) 60.3489 -DE/DX = 0.0 ! ! D53 D(3,13,17,15) 172.9838 -DE/DX = 0.0 ! ! D54 D(3,13,17,18) -67.0098 -DE/DX = 0.0 ! ! D55 D(3,13,17,19) 55.8684 -DE/DX = 0.0 ! ! D56 D(7,13,17,15) 56.7527 -DE/DX = 0.0 ! ! D57 D(7,13,17,18) 176.759 -DE/DX = 0.0 ! ! D58 D(7,13,17,19) -60.3627 -DE/DX = 0.0 ! ! D59 D(14,13,17,15) -64.6875 -DE/DX = 0.0 ! ! D60 D(14,13,17,18) 55.3188 -DE/DX = 0.0 ! ! D61 D(14,13,17,19) 178.197 -DE/DX = 0.0 ! ! D62 D(21,15,17,13) -108.188 -DE/DX = 0.0 ! ! D63 D(21,15,17,18) 130.6275 -DE/DX = 0.0 ! ! D64 D(21,15,17,19) 11.5495 -DE/DX = 0.0 ! ! D65 D(17,15,21,16) -19.2768 -DE/DX = 0.0 ! ! D66 D(17,15,21,22) -137.8781 -DE/DX = 0.0 ! ! D67 D(17,15,21,23) 101.8641 -DE/DX = 0.0 ! ! D68 D(21,16,19,5) 108.1887 -DE/DX = 0.0 ! ! D69 D(21,16,19,17) -11.5492 -DE/DX = 0.0 ! ! D70 D(21,16,19,20) -130.6271 -DE/DX = 0.0 ! ! D71 D(19,16,21,15) 19.2767 -DE/DX = 0.0 ! ! D72 D(19,16,21,22) 137.8778 -DE/DX = 0.0 ! ! D73 D(19,16,21,23) -101.8642 -DE/DX = 0.0 ! ! D74 D(13,17,19,5) -0.0006 -DE/DX = 0.0 ! ! D75 D(13,17,19,16) 122.6098 -DE/DX = 0.0 ! ! D76 D(13,17,19,20) -121.4143 -DE/DX = 0.0 ! ! D77 D(15,17,19,5) -122.6105 -DE/DX = 0.0 ! ! D78 D(15,17,19,16) -0.0002 -DE/DX = 0.0 ! ! D79 D(15,17,19,20) 115.9757 -DE/DX = 0.0 ! ! D80 D(18,17,19,5) 121.4132 -DE/DX = 0.0 ! ! D81 D(18,17,19,16) -115.9764 -DE/DX = 0.0 ! ! 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PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 12 minutes 19.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:41:05 2017.