Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023221/Gau-25195.inp" -scrdir="/home/scan-user-1/run/10023221/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100391.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -0.62871 0.70739 -0.95119 O -1.76363 1.16436 -0.25057 C -2.39749 0.00564 0.35361 C -0.62769 -0.7174 -0.93981 H -2.19323 0.01304 1.43239 H -3.45389 0.00591 0.05765 O -1.7682 -1.1618 -0.23582 H -0.36996 -1.39947 -1.73032 H -0.36038 1.38159 -1.74366 C 0.62955 0.70225 1.45915 C 0.62065 -0.68228 1.46639 C 0.96783 -1.35007 0.27017 C 2.08152 -0.78155 -0.57769 C 2.08971 0.76216 -0.58764 C 0.98805 1.35378 0.25878 H 0.81731 -2.42526 0.1957 H 0.22105 -1.24195 2.30628 H 0.23576 1.27504 2.29325 H 0.84444 2.42813 0.16828 H 3.06172 1.12566 -0.19178 H 2.03558 1.14007 -1.62544 H 3.04695 -1.15021 -0.1711 H 2.0288 -1.17262 -1.61068 Add virtual bond connecting atoms C12 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4099 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4248 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1203 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.098 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4513 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.412 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0754 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3846 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4121 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4133 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5108 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5438 calculate D2E/DX2 analytically ! ! R20 R(13,22) 1.1105 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1058 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.51 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1107 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1058 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.7067 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.3561 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 103.3804 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 129.282 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 107.442 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 92.2447 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4244 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 108.7932 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 107.9285 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 106.4737 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 116.3711 calculate D2E/DX2 analytically ! ! A12 A(5,3,7) 108.8924 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 107.9478 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 108.549 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 128.9408 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.8431 calculate D2E/DX2 analytically ! ! A17 A(7,4,8) 111.1263 calculate D2E/DX2 analytically ! ! A18 A(7,4,12) 103.3907 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 92.8874 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 107.4294 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 117.8695 calculate D2E/DX2 analytically ! ! A22 A(11,10,18) 121.4119 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 120.1138 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 117.8066 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 121.4642 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.113 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 99.1309 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 97.0853 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 98.8094 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 118.5738 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.3921 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 115.8087 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.5714 calculate D2E/DX2 analytically ! ! A34 A(12,13,22) 108.0868 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 110.8567 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 109.2509 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.3571 calculate D2E/DX2 analytically ! ! A38 A(22,13,23) 105.4299 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.6006 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 109.2449 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 110.337 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 108.0875 calculate D2E/DX2 analytically ! ! A43 A(15,14,21) 110.8827 calculate D2E/DX2 analytically ! ! A44 A(20,14,21) 105.3959 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 98.6763 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 96.7184 calculate D2E/DX2 analytically ! ! A47 A(1,15,19) 98.7988 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 118.7479 calculate D2E/DX2 analytically ! ! A49 A(10,15,19) 119.5354 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 115.893 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 7.0771 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 155.3034 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -106.8663 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 0.2802 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 139.7384 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -111.1049 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,7) -140.4057 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,8) -0.9475 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,12) 108.2092 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,7) 111.533 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) -109.0088 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 0.1479 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.8215 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) 178.3432 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,19) -64.0641 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,10) -57.0318 calculate D2E/DX2 analytically ! ! D17 D(4,1,15,14) 63.4898 calculate D2E/DX2 analytically ! ! D18 D(4,1,15,19) -178.9175 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) 170.3993 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) -69.0791 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,19) 48.5136 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,5) 105.687 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,6) -127.2105 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,7) -11.5258 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,4) 11.6962 calculate D2E/DX2 analytically ! ! D26 D(5,3,7,4) -105.4508 calculate D2E/DX2 analytically ! ! D27 D(6,3,7,4) 127.3679 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,3) -7.5288 calculate D2E/DX2 analytically ! ! D29 D(8,4,7,3) -154.7091 calculate D2E/DX2 analytically ! ! D30 D(12,4,7,3) 106.8089 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,11) 56.8066 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,13) -63.7331 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,16) 178.6719 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,11) -58.0382 calculate D2E/DX2 analytically ! ! D35 D(7,4,12,13) -178.5778 calculate D2E/DX2 analytically ! ! D36 D(7,4,12,16) 63.8272 calculate D2E/DX2 analytically ! ! D37 D(8,4,12,11) -170.5564 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,13) 68.904 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,16) -48.691 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.1608 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -171.1681 calculate D2E/DX2 analytically ! ! D42 D(18,10,11,12) 170.9293 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,17) -0.078 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) 64.4233 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -38.209 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,19) 169.7491 calculate D2E/DX2 analytically ! ! D47 D(18,10,15,1) -106.7872 calculate D2E/DX2 analytically ! ! D48 D(18,10,15,14) 150.5805 calculate D2E/DX2 analytically ! ! D49 D(18,10,15,19) -1.4614 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) -64.6855 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 38.5994 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,16) -170.2643 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) 106.4483 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -150.2668 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,16) 0.8695 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) 67.661 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,22) -171.5837 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) -56.4996 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -36.8037 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,22) 83.9516 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -160.9644 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,14) 171.0485 calculate D2E/DX2 analytically ! ! D63 D(16,12,13,22) -68.1962 calculate D2E/DX2 analytically ! ! D64 D(16,12,13,23) 46.8879 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.3438 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.4448 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,21) -124.1325 calculate D2E/DX2 analytically ! ! D68 D(22,13,14,15) -119.7417 calculate D2E/DX2 analytically ! ! D69 D(22,13,14,20) 0.3594 calculate D2E/DX2 analytically ! ! D70 D(22,13,14,21) 115.7821 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 124.7798 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.1191 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,21) 0.3036 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) -67.5473 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 36.2137 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) -170.7497 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) 171.6862 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -84.5529 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,19) 68.4837 calculate D2E/DX2 analytically ! ! D80 D(21,14,15,1) 56.6284 calculate D2E/DX2 analytically ! ! D81 D(21,14,15,10) 160.3893 calculate D2E/DX2 analytically ! ! D82 D(21,14,15,19) -46.5741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628713 0.707394 -0.951187 2 8 0 -1.763630 1.164364 -0.250568 3 6 0 -2.397486 0.005644 0.353606 4 6 0 -0.627687 -0.717396 -0.939810 5 1 0 -2.193234 0.013042 1.432386 6 1 0 -3.453894 0.005908 0.057646 7 8 0 -1.768198 -1.161803 -0.235823 8 1 0 -0.369963 -1.399473 -1.730320 9 1 0 -0.360376 1.381592 -1.743664 10 6 0 0.629545 0.702251 1.459154 11 6 0 0.620653 -0.682283 1.466385 12 6 0 0.967830 -1.350069 0.270168 13 6 0 2.081516 -0.781548 -0.577688 14 6 0 2.089709 0.762156 -0.587644 15 6 0 0.988047 1.353784 0.258776 16 1 0 0.817310 -2.425260 0.195701 17 1 0 0.221046 -1.241951 2.306284 18 1 0 0.235762 1.275039 2.293253 19 1 0 0.844441 2.428131 0.168278 20 1 0 3.061721 1.125656 -0.191780 21 1 0 2.035577 1.140071 -1.625440 22 1 0 3.046954 -1.150213 -0.171097 23 1 0 2.028796 -1.172618 -1.610679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409867 0.000000 3 C 2.307270 1.452388 0.000000 4 C 1.424836 2.303572 2.308224 0.000000 5 H 2.934497 2.083851 1.097971 2.934585 0.000000 6 H 3.080824 2.072199 1.097083 3.083104 1.865268 7 O 2.303056 2.326218 1.451331 1.412041 2.084188 8 H 2.261170 3.271885 3.229234 1.075433 3.914361 9 H 1.074508 2.060496 3.231345 2.263490 3.914025 10 C 2.719004 2.977244 3.297031 3.057950 2.905823 11 C 3.055613 3.470279 3.289481 2.710970 2.898723 12 C 2.876423 3.748922 3.629087 2.099999 3.633338 13 C 3.114770 4.321889 4.642030 2.734050 4.790121 14 C 2.743170 3.888909 4.646846 3.114055 4.794298 15 C 2.120317 2.804824 3.645313 2.887385 3.646299 16 H 3.635912 4.443626 4.033502 2.508825 4.066704 17 H 3.890135 4.033210 3.496592 3.395973 2.857876 18 H 3.405280 3.237413 3.508217 3.894617 2.869451 19 H 2.526721 2.928237 4.051281 3.645457 4.081433 20 H 3.790903 4.825864 5.599537 4.191434 5.611629 21 H 2.782134 4.040401 4.985539 3.318621 5.338852 22 H 4.191631 5.339036 5.590460 3.779052 5.602133 23 H 3.321405 4.657669 4.983843 2.777444 5.337750 6 7 8 9 10 6 H 0.000000 7 O 2.071532 0.000000 8 H 3.831781 2.060357 0.000000 9 H 3.834981 3.274814 2.781114 0.000000 10 C 4.373053 3.478048 3.948291 3.420452 0.000000 11 C 4.365786 2.972215 3.422660 3.940357 1.384581 12 C 4.629847 2.788785 2.407090 3.644396 2.395859 13 C 5.627122 3.883525 2.778514 3.464320 2.908368 14 C 5.632037 4.325372 3.468189 2.779029 2.514965 15 C 4.646296 3.764265 3.658021 2.414287 1.412065 16 H 4.916586 2.909878 2.484233 4.431727 3.378298 17 H 4.485388 3.228904 4.082680 4.860361 2.159727 18 H 4.496909 4.043548 4.869195 4.082087 1.085759 19 H 4.935087 4.458341 4.441847 2.490452 2.165918 20 H 6.615836 5.344392 4.529883 3.766244 2.969905 21 H 5.852640 4.658150 3.499558 2.410996 3.418089 22 H 6.606812 4.815601 3.764124 4.526909 3.454447 23 H 5.850822 4.038256 2.412431 3.499974 3.859652 11 12 13 14 15 11 C 0.000000 12 C 1.413296 0.000000 13 C 2.514400 1.510752 0.000000 14 C 2.909221 2.540856 1.543758 0.000000 15 C 2.395593 2.703953 2.540667 1.510003 0.000000 16 H 2.165936 1.088227 2.213173 3.520263 3.783425 17 H 1.085516 2.171438 3.462747 3.985369 3.393880 18 H 2.159389 3.394111 3.984804 3.464064 2.170537 19 H 3.377845 3.781587 3.519781 2.213048 1.087674 20 H 3.460776 3.275208 2.178796 1.110697 2.134284 21 H 3.857767 3.306692 2.189181 1.105790 2.166394 22 H 2.964328 2.134810 1.110541 2.178758 3.270151 23 H 3.419301 2.166731 1.105796 2.189443 3.310699 16 17 18 19 20 16 H 0.000000 17 H 2.492050 0.000000 18 H 4.293033 2.517067 0.000000 19 H 4.853544 4.292924 2.493117 0.000000 20 H 4.218593 4.462659 3.766132 2.596616 0.000000 21 H 4.184772 4.942166 4.314360 2.509049 1.763111 22 H 2.594532 3.759201 4.456194 4.215541 2.276011 23 H 2.509944 4.314553 4.944358 4.187216 2.891759 21 22 23 21 H 0.000000 22 H 2.895410 0.000000 23 H 2.312746 1.763390 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628713 -0.707394 -0.951187 2 8 0 1.763630 -1.164364 -0.250568 3 6 0 2.397486 -0.005644 0.353606 4 6 0 0.627687 0.717396 -0.939810 5 1 0 2.193234 -0.013042 1.432386 6 1 0 3.453894 -0.005908 0.057646 7 8 0 1.768198 1.161803 -0.235823 8 1 0 0.369963 1.399473 -1.730320 9 1 0 0.360376 -1.381592 -1.743664 10 6 0 -0.629545 -0.702251 1.459154 11 6 0 -0.620653 0.682283 1.466385 12 6 0 -0.967830 1.350069 0.270168 13 6 0 -2.081516 0.781548 -0.577688 14 6 0 -2.089709 -0.762156 -0.587644 15 6 0 -0.988047 -1.353784 0.258776 16 1 0 -0.817310 2.425260 0.195701 17 1 0 -0.221046 1.241951 2.306284 18 1 0 -0.235762 -1.275039 2.293253 19 1 0 -0.844441 -2.428131 0.168278 20 1 0 -3.061721 -1.125656 -0.191780 21 1 0 -2.035577 -1.140071 -1.625440 22 1 0 -3.046954 1.150213 -0.171097 23 1 0 -2.028796 1.172618 -1.610679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485148 1.0736133 0.9906577 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5334321301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.752007829630E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=7.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=2.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.54D-05 Max=4.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.38D-06 Max=7.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.41D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.06D-07 Max=7.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.15D-07 Max=1.42D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.82D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16302 -1.08463 -1.05678 -0.96341 -0.95291 Alpha occ. eigenvalues -- -0.93977 -0.86457 -0.79970 -0.78340 -0.76713 Alpha occ. eigenvalues -- -0.65672 -0.63440 -0.62021 -0.60473 -0.58421 Alpha occ. eigenvalues -- -0.56735 -0.54977 -0.52700 -0.50062 -0.49941 Alpha occ. eigenvalues -- -0.49403 -0.48843 -0.46382 -0.45953 -0.44419 Alpha occ. eigenvalues -- -0.42763 -0.42456 -0.38878 -0.30807 -0.30047 Alpha virt. eigenvalues -- 0.01469 0.01759 0.06118 0.08411 0.08934 Alpha virt. eigenvalues -- 0.11534 0.14425 0.14929 0.15942 0.16641 Alpha virt. eigenvalues -- 0.17469 0.18529 0.18628 0.18649 0.19281 Alpha virt. eigenvalues -- 0.19531 0.20665 0.20895 0.21212 0.21769 Alpha virt. eigenvalues -- 0.21841 0.22765 0.22987 0.23637 0.23764 Alpha virt. eigenvalues -- 0.24018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.984775 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.429186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.983582 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870541 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.431703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834226 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833673 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171102 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.175663 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089457 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.267087 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.265676 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.094366 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869277 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856530 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.869046 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858644 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870048 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858508 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869933 Mulliken charges: 1 1 C 0.015225 2 O -0.429186 3 C 0.213684 4 C 0.016418 5 H 0.126227 6 H 0.129459 7 O -0.431703 8 H 0.165774 9 H 0.166327 10 C -0.171102 11 C -0.175663 12 C -0.089457 13 C -0.267087 14 C -0.265676 15 C -0.094366 16 H 0.130723 17 H 0.143470 18 H 0.143111 19 H 0.130954 20 H 0.141356 21 H 0.129952 22 H 0.141492 23 H 0.130067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181552 2 O -0.429186 3 C 0.469371 4 C 0.182192 7 O -0.431703 10 C -0.027991 11 C -0.032192 12 C 0.041266 13 C 0.004472 14 C 0.005631 15 C 0.036588 APT charges: 1 1 C 0.015225 2 O -0.429186 3 C 0.213684 4 C 0.016418 5 H 0.126227 6 H 0.129459 7 O -0.431703 8 H 0.165774 9 H 0.166327 10 C -0.171102 11 C -0.175663 12 C -0.089457 13 C -0.267087 14 C -0.265676 15 C -0.094366 16 H 0.130723 17 H 0.143470 18 H 0.143111 19 H 0.130954 20 H 0.141356 21 H 0.129952 22 H 0.141492 23 H 0.130067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.181552 2 O -0.429186 3 C 0.469371 4 C 0.182192 7 O -0.431703 10 C -0.027991 11 C -0.032192 12 C 0.041266 13 C 0.004472 14 C 0.005631 15 C 0.036588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2116 Y= 0.0025 Z= -0.7244 Tot= 1.4116 N-N= 3.815334321301D+02 E-N=-6.869452367571D+02 KE=-3.749814297426D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.282 0.189 80.473 -8.080 0.251 68.229 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 0.018405042 0.007235338 0.013670999 2 8 -0.000051777 -0.000010866 0.000063197 3 6 0.000024096 0.000071052 -0.000036402 4 6 0.018358614 -0.007319468 0.013950001 5 1 -0.000005256 -0.000011562 0.000004497 6 1 -0.000009202 -0.000000886 -0.000002333 7 8 0.000011327 -0.000018313 0.000007372 8 1 -0.000013414 0.000000641 -0.000009436 9 1 -0.000027022 0.000058791 -0.000053273 10 6 0.000000972 0.000006750 -0.000022167 11 6 0.000006505 0.000030095 -0.000050143 12 6 -0.018443615 0.007302801 -0.013885980 13 6 0.000002131 0.000017405 -0.000069785 14 6 0.000059514 -0.000036212 -0.000055932 15 6 -0.018327364 -0.007366130 -0.013616510 16 1 0.000014092 0.000029185 -0.000001883 17 1 0.000003922 0.000009944 0.000017682 18 1 -0.000003398 -0.000011409 0.000006328 19 1 0.000005503 -0.000022452 -0.000007639 20 1 0.000011079 -0.000001886 0.000019078 21 1 -0.000054687 0.000035415 0.000017517 22 1 0.000032645 -0.000012677 0.000020570 23 1 0.000000293 0.000014441 0.000034244 ------------------------------------------------------------------- Cartesian Forces: Max 0.018443615 RMS 0.005804966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023633547 RMS 0.002689087 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11641 -0.00194 0.00136 0.00393 0.00489 Eigenvalues --- 0.01063 0.01220 0.01400 0.01705 0.02023 Eigenvalues --- 0.02300 0.02325 0.02454 0.02964 0.03052 Eigenvalues --- 0.03155 0.03326 0.03335 0.03905 0.04464 Eigenvalues --- 0.04504 0.04545 0.05626 0.05650 0.05864 Eigenvalues --- 0.06569 0.06681 0.06909 0.07090 0.07183 Eigenvalues --- 0.07753 0.08524 0.08910 0.09283 0.10292 Eigenvalues --- 0.10384 0.10522 0.11748 0.14531 0.19640 Eigenvalues --- 0.23713 0.24427 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26255 0.26314 0.26660 0.26846 Eigenvalues --- 0.26919 0.27584 0.28332 0.31316 0.32266 Eigenvalues --- 0.32526 0.33392 0.34051 0.37780 0.42309 Eigenvalues --- 0.44348 0.49134 0.57324 Eigenvectors required to have negative eigenvalues: R11 R4 R2 R15 R13 1 -0.59547 -0.59132 0.18165 0.16234 0.16093 R12 D7 D5 D29 D2 1 -0.14554 0.12439 -0.12437 0.10655 -0.10516 RFO step: Lambda0=6.644323036D-03 Lambda=-3.94495824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.02939025 RMS(Int)= 0.00141897 Iteration 2 RMS(Cart)= 0.00172662 RMS(Int)= 0.00074889 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00074889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66426 0.00002 0.00000 0.01689 0.01689 2.68115 R2 2.69255 0.00168 0.00000 -0.02646 -0.02669 2.66586 R3 2.03053 0.00007 0.00000 0.00510 0.00510 2.03563 R4 4.00682 -0.02348 0.00000 -0.15057 -0.15029 3.85653 R5 2.74462 0.00002 0.00000 -0.00530 -0.00572 2.73890 R6 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07486 R7 2.07319 0.00001 0.00000 -0.00014 -0.00014 2.07304 R8 2.74262 0.00009 0.00000 0.00807 0.00773 2.75035 R9 2.66837 -0.00003 0.00000 -0.01597 -0.01567 2.65270 R10 2.03227 0.00000 0.00000 -0.00905 -0.00905 2.02323 R11 3.96842 -0.02363 0.00000 0.20852 0.20779 4.17621 R12 2.61648 -0.00096 0.00000 0.02109 0.02149 2.63797 R13 2.66842 -0.00047 0.00000 -0.01424 -0.01431 2.65410 R14 2.05179 0.00000 0.00000 -0.00125 -0.00125 2.05053 R15 2.67074 -0.00044 0.00000 -0.03603 -0.03556 2.63518 R16 2.05133 0.00001 0.00000 0.00232 0.00232 2.05365 R17 2.85491 -0.00029 0.00000 -0.00768 -0.00745 2.84746 R18 2.05645 -0.00003 0.00000 -0.00358 -0.00358 2.05287 R19 2.91728 -0.00089 0.00000 -0.00108 -0.00074 2.91654 R20 2.09862 0.00004 0.00000 0.00165 0.00165 2.10027 R21 2.08965 -0.00004 0.00000 0.00027 0.00027 2.08992 R22 2.85349 -0.00033 0.00000 0.00658 0.00661 2.86010 R23 2.09891 0.00002 0.00000 -0.00031 -0.00031 2.09860 R24 2.08964 0.00000 0.00000 -0.00056 -0.00056 2.08908 R25 2.05541 -0.00002 0.00000 0.00576 0.00576 2.06116 A1 1.89729 -0.00027 0.00000 -0.00553 -0.00513 1.89216 A2 1.94353 0.00018 0.00000 -0.01100 -0.01124 1.93229 A3 1.80433 -0.00048 0.00000 -0.00654 -0.00636 1.79797 A4 2.25640 -0.00007 0.00000 -0.00295 -0.00333 2.25306 A5 1.87522 0.00119 0.00000 0.02992 0.02922 1.90443 A6 1.60997 -0.00057 0.00000 0.00322 0.00323 1.61320 A7 1.87491 0.00016 0.00000 -0.00320 -0.00339 1.87152 A8 1.89880 0.00011 0.00000 0.00418 0.00441 1.90321 A9 1.88371 -0.00017 0.00000 0.00248 0.00248 1.88618 A10 1.85832 0.00015 0.00000 -0.00010 -0.00061 1.85771 A11 2.03106 0.00000 0.00000 -0.00011 -0.00013 2.03092 A12 1.90053 0.00009 0.00000 -0.00691 -0.00681 1.89372 A13 1.88404 -0.00017 0.00000 0.00051 0.00062 1.88467 A14 1.89454 -0.00026 0.00000 0.01680 0.01546 1.91000 A15 2.25044 -0.00010 0.00000 0.05159 0.04726 2.29770 A16 1.88222 0.00120 0.00000 -0.02562 -0.02573 1.85649 A17 1.93952 0.00020 0.00000 0.01776 0.01341 1.95293 A18 1.80451 -0.00047 0.00000 -0.01867 -0.01825 1.78626 A19 1.62119 -0.00057 0.00000 -0.08307 -0.08044 1.54075 A20 1.87500 0.00016 0.00000 -0.00325 -0.00273 1.87226 A21 2.05721 -0.00047 0.00000 -0.00187 -0.00176 2.05545 A22 2.11904 0.00015 0.00000 -0.00779 -0.00792 2.11112 A23 2.09638 0.00026 0.00000 0.00641 0.00621 2.10259 A24 2.05611 -0.00044 0.00000 0.00554 0.00623 2.06234 A25 2.11995 0.00013 0.00000 -0.01514 -0.01553 2.10442 A26 2.09637 0.00024 0.00000 0.00783 0.00745 2.10382 A27 1.73016 -0.00043 0.00000 -0.04739 -0.04685 1.68331 A28 1.69446 -0.00047 0.00000 -0.04520 -0.04469 1.64977 A29 1.72455 0.00075 0.00000 -0.00720 -0.00695 1.71759 A30 2.06950 0.00078 0.00000 0.02606 0.02368 2.09318 A31 2.08379 -0.00034 0.00000 0.01772 0.01600 2.09979 A32 2.02124 -0.00036 0.00000 0.00502 0.00342 2.02466 A33 1.96474 -0.00047 0.00000 0.00302 0.00339 1.96813 A34 1.88647 0.00014 0.00000 -0.00486 -0.00482 1.88165 A35 1.93482 0.00015 0.00000 0.00285 0.00258 1.93739 A36 1.90679 0.00049 0.00000 -0.00081 -0.00110 1.90569 A37 1.92610 -0.00020 0.00000 0.00075 0.00080 1.92689 A38 1.84010 -0.00007 0.00000 -0.00144 -0.00138 1.83872 A39 1.96525 -0.00044 0.00000 0.00001 0.00019 1.96544 A40 1.90668 0.00049 0.00000 -0.00018 -0.00029 1.90639 A41 1.92574 -0.00018 0.00000 0.00108 0.00108 1.92682 A42 1.88648 0.00012 0.00000 -0.00322 -0.00341 1.88307 A43 1.93527 0.00012 0.00000 0.00174 0.00182 1.93709 A44 1.83951 -0.00006 0.00000 0.00046 0.00049 1.84000 A45 1.72223 -0.00045 0.00000 0.02415 0.02466 1.74688 A46 1.68805 -0.00050 0.00000 0.01382 0.01399 1.70205 A47 1.72436 0.00078 0.00000 -0.00866 -0.00903 1.71533 A48 2.07254 0.00080 0.00000 0.00040 -0.00073 2.07181 A49 2.08629 -0.00035 0.00000 -0.00473 -0.00450 2.08179 A50 2.02272 -0.00037 0.00000 -0.00972 -0.00951 2.01321 D1 0.12352 0.00016 0.00000 0.02128 0.02123 0.14475 D2 2.71056 -0.00006 0.00000 -0.00479 -0.00437 2.70618 D3 -1.86517 -0.00085 0.00000 -0.00723 -0.00671 -1.87188 D4 0.00489 0.00001 0.00000 -0.04064 -0.04089 -0.03600 D5 2.43889 -0.00019 0.00000 0.09677 0.09872 2.53761 D6 -1.93915 0.00009 0.00000 -0.01457 -0.01450 -1.95365 D7 -2.45054 0.00020 0.00000 -0.00464 -0.00542 -2.45596 D8 -0.01654 0.00001 0.00000 0.13278 0.13419 0.11766 D9 1.88861 0.00029 0.00000 0.02143 0.02097 1.90957 D10 1.94662 -0.00009 0.00000 -0.03627 -0.03646 1.91016 D11 -1.90256 -0.00029 0.00000 0.10115 0.10315 -1.79941 D12 0.00258 -0.00001 0.00000 -0.01020 -0.01007 -0.00749 D13 1.00918 -0.00028 0.00000 0.00696 0.00739 1.01657 D14 3.11268 0.00033 0.00000 0.01626 0.01637 3.12905 D15 -1.11813 -0.00001 0.00000 0.00762 0.00783 -1.11030 D16 -0.99539 -0.00024 0.00000 0.00398 0.00415 -0.99124 D17 1.10811 0.00036 0.00000 0.01327 0.01313 1.12124 D18 -3.12270 0.00003 0.00000 0.00463 0.00459 -3.11811 D19 2.97403 -0.00031 0.00000 -0.00449 -0.00428 2.96975 D20 -1.20566 0.00030 0.00000 0.00481 0.00470 -1.20096 D21 0.84672 -0.00004 0.00000 -0.00383 -0.00384 0.84288 D22 1.84459 -0.00006 0.00000 0.00038 0.00036 1.84495 D23 -2.22024 -0.00010 0.00000 0.00468 0.00482 -2.21542 D24 -0.20116 -0.00030 0.00000 0.00641 0.00643 -0.19473 D25 0.20414 0.00031 0.00000 -0.03114 -0.03089 0.17325 D26 -1.84046 0.00005 0.00000 -0.03248 -0.03228 -1.87274 D27 2.22299 0.00011 0.00000 -0.02807 -0.02802 2.19497 D28 -0.13140 -0.00017 0.00000 0.04409 0.04433 -0.08707 D29 -2.70018 0.00007 0.00000 -0.08198 -0.08044 -2.78062 D30 1.86417 0.00085 0.00000 0.01312 0.01276 1.87693 D31 0.99146 0.00025 0.00000 0.00923 0.00931 1.00077 D32 -1.11235 -0.00033 0.00000 0.00519 0.00408 -1.10827 D33 3.11841 -0.00001 0.00000 0.01242 0.01187 3.13029 D34 -1.01296 0.00027 0.00000 0.00950 0.01027 -1.00269 D35 -3.11677 -0.00031 0.00000 0.00546 0.00504 -3.11173 D36 1.11399 0.00001 0.00000 0.01269 0.01284 1.12683 D37 -2.97677 0.00030 0.00000 0.01705 0.01854 -2.95823 D38 1.20260 -0.00028 0.00000 0.01301 0.01331 1.21592 D39 -0.84982 0.00004 0.00000 0.02024 0.02111 -0.82871 D40 -0.00281 -0.00001 0.00000 0.02865 0.02850 0.02569 D41 -2.98745 0.00043 0.00000 0.04066 0.04051 -2.94694 D42 2.98328 -0.00045 0.00000 0.00552 0.00570 2.98898 D43 -0.00136 -0.00001 0.00000 0.01754 0.01771 0.01635 D44 1.12440 -0.00098 0.00000 0.02813 0.02854 1.15294 D45 -0.66687 -0.00035 0.00000 -0.00262 -0.00263 -0.66950 D46 2.96268 -0.00044 0.00000 0.03152 0.03182 2.99450 D47 -1.86379 -0.00053 0.00000 0.05225 0.05253 -1.81126 D48 2.62813 0.00009 0.00000 0.02150 0.02136 2.64949 D49 -0.02551 0.00000 0.00000 0.05564 0.05581 0.03031 D50 -1.12898 0.00095 0.00000 0.01957 0.01987 -1.10910 D51 0.67369 0.00036 0.00000 -0.05424 -0.05468 0.61900 D52 -2.97167 0.00044 0.00000 0.05226 0.05296 -2.91872 D53 1.85787 0.00050 0.00000 0.00557 0.00571 1.86359 D54 -2.62265 -0.00008 0.00000 -0.06824 -0.06884 -2.69150 D55 0.01517 -0.00001 0.00000 0.03826 0.03880 0.05397 D56 1.18091 -0.00094 0.00000 -0.01754 -0.01766 1.16324 D57 -2.99470 -0.00053 0.00000 -0.01995 -0.02019 -3.01489 D58 -0.98610 -0.00046 0.00000 -0.02293 -0.02322 -1.00933 D59 -0.64235 -0.00037 0.00000 0.05778 0.05836 -0.58398 D60 1.46523 0.00004 0.00000 0.05536 0.05584 1.52107 D61 -2.80936 0.00012 0.00000 0.05238 0.05280 -2.75655 D62 2.98536 -0.00043 0.00000 -0.04831 -0.04806 2.93730 D63 -1.19025 -0.00002 0.00000 -0.05073 -0.05059 -1.24083 D64 0.81835 0.00006 0.00000 -0.05370 -0.05362 0.76473 D65 0.00600 0.00001 0.00000 -0.03769 -0.03740 -0.03140 D66 2.10216 0.00021 0.00000 -0.04187 -0.04178 2.06038 D67 -2.16652 0.00032 0.00000 -0.04080 -0.04074 -2.20726 D68 -2.08989 -0.00020 0.00000 -0.03297 -0.03276 -2.12264 D69 0.00627 0.00000 0.00000 -0.03714 -0.03714 -0.03086 D70 2.02078 0.00011 0.00000 -0.03608 -0.03610 1.98468 D71 2.17782 -0.00028 0.00000 -0.03118 -0.03090 2.14692 D72 -2.00921 -0.00009 0.00000 -0.03535 -0.03528 -2.04449 D73 0.00530 0.00003 0.00000 -0.03429 -0.03425 -0.02895 D74 -1.17892 0.00098 0.00000 -0.02750 -0.02799 -1.20691 D75 0.63205 0.00037 0.00000 0.00904 0.00913 0.64117 D76 -2.98015 0.00045 0.00000 -0.02265 -0.02275 -3.00290 D77 2.99649 0.00056 0.00000 -0.02510 -0.02543 2.97106 D78 -1.47573 -0.00005 0.00000 0.01144 0.01168 -1.46404 D79 1.19527 0.00003 0.00000 -0.02025 -0.02019 1.17507 D80 0.98835 0.00050 0.00000 -0.02474 -0.02504 0.96332 D81 2.79932 -0.00011 0.00000 0.01180 0.01208 2.81140 D82 -0.81287 -0.00004 0.00000 -0.01989 -0.01980 -0.83267 Item Value Threshold Converged? Maximum Force 0.023634 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.114313 0.001800 NO RMS Displacement 0.030091 0.001200 NO Predicted change in Energy= 8.900849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606463 0.720373 -0.936293 2 8 0 -1.744377 1.192837 -0.232774 3 6 0 -2.394008 0.039244 0.357014 4 6 0 -0.648370 -0.689583 -0.955833 5 1 0 -2.196897 0.030298 1.437106 6 1 0 -3.448365 0.050720 0.054321 7 8 0 -1.768919 -1.133577 -0.236286 8 1 0 -0.341488 -1.400345 -1.695375 9 1 0 -0.335324 1.402840 -1.724392 10 6 0 0.608316 0.684677 1.443761 11 6 0 0.637001 -0.710797 1.466529 12 6 0 1.028322 -1.380072 0.307433 13 6 0 2.095149 -0.789598 -0.577833 14 6 0 2.067289 0.753375 -0.598778 15 6 0 0.946276 1.326588 0.241127 16 1 0 0.868850 -2.450393 0.212046 17 1 0 0.215229 -1.258761 2.304894 18 1 0 0.179631 1.247668 2.266379 19 1 0 0.799817 2.403748 0.151970 20 1 0 3.027167 1.141980 -0.197652 21 1 0 2.011879 1.123678 -1.638934 22 1 0 3.081318 -1.131990 -0.196419 23 1 0 2.023693 -1.190494 -1.606073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418806 0.000000 3 C 2.309090 1.449361 0.000000 4 C 1.410714 2.295114 2.302609 0.000000 5 H 2.939168 2.084412 1.097967 2.939782 0.000000 6 H 3.083206 2.071335 1.097006 3.067317 1.865122 7 O 2.297486 2.326546 1.455421 1.403747 2.082790 8 H 2.268008 3.291184 3.239993 1.070646 3.911741 9 H 1.077208 2.062633 3.229524 2.250981 3.917192 10 C 2.672381 2.933285 3.257538 3.037416 2.880534 11 C 3.060720 3.490332 3.313699 2.742346 2.929346 12 C 2.937899 3.820935 3.705301 2.209957 3.696937 13 C 3.115641 4.334868 4.659769 2.771242 4.811847 14 C 2.695173 3.854333 4.618083 3.095871 4.780267 15 C 2.040788 2.735340 3.581645 2.835587 3.604202 16 H 3.680896 4.505547 4.106769 2.601221 4.129577 17 H 3.885543 4.036106 3.505306 3.420834 2.869335 18 H 3.339625 3.154454 3.424847 3.849828 2.795992 19 H 2.448611 2.843810 3.979126 3.590706 4.033006 20 H 3.731837 4.771944 5.559929 4.176006 5.585617 21 H 2.740816 4.011425 4.956979 3.291119 5.326471 22 H 4.192659 5.356629 5.626480 3.831841 5.646138 23 H 3.319298 4.665251 4.988191 2.795290 5.344591 6 7 8 9 10 6 H 0.000000 7 O 2.075464 0.000000 8 H 3.849638 2.058559 0.000000 9 H 3.831850 3.271553 2.803342 0.000000 10 C 4.334640 3.432179 3.886337 3.382811 0.000000 11 C 4.389129 2.977713 3.380910 3.949032 1.395954 12 C 4.706586 2.860235 2.426526 3.705731 2.393916 13 C 5.642367 3.894354 2.749384 3.468225 2.910499 14 C 5.598455 4.290510 3.412219 2.731549 2.511033 15 C 4.579913 3.694945 3.583928 2.347675 1.404491 16 H 4.991872 2.982085 2.491139 4.477414 3.378412 17 H 4.494634 3.226470 4.041303 4.860286 2.161717 18 H 4.414548 3.966170 4.793645 4.026849 1.085095 19 H 4.857296 4.388829 4.380227 2.410623 2.158842 20 H 6.571670 5.308680 4.478216 3.702071 2.958750 21 H 5.816581 4.621369 3.451407 2.365290 3.415511 22 H 6.640665 4.850401 3.746263 4.520344 3.479398 23 H 5.851576 4.032798 2.376151 3.507755 3.849811 11 12 13 14 15 11 C 0.000000 12 C 1.394477 0.000000 13 C 2.512334 1.506810 0.000000 14 C 2.907751 2.540131 1.543367 0.000000 15 C 2.397540 2.708715 2.543393 1.513500 0.000000 16 H 2.157239 1.086332 2.210421 3.515370 3.777887 17 H 1.086744 2.160020 3.473374 3.988750 3.387860 18 H 2.164378 3.385670 3.988635 3.466512 2.166939 19 H 3.384518 3.793900 3.522494 2.212202 1.090721 20 H 3.451836 3.257489 2.178115 1.110532 2.134646 21 H 3.859985 3.320315 2.189405 1.105495 2.170555 22 H 2.986216 2.128428 1.111412 2.178244 3.285492 23 H 3.404983 2.165227 1.105938 2.189788 3.302829 16 17 18 19 20 16 H 0.000000 17 H 2.495440 0.000000 18 H 4.286136 2.506978 0.000000 19 H 4.855004 4.288450 2.488349 0.000000 20 H 4.210858 4.464671 3.767106 2.583676 0.000000 21 H 4.184092 4.945477 4.315551 2.512969 1.763076 22 H 2.607690 3.806193 4.488646 4.222329 2.274614 23 H 2.495308 4.309392 4.933669 4.184157 2.903626 21 22 23 21 H 0.000000 22 H 2.883155 0.000000 23 H 2.314436 1.763269 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625917 -0.753568 -0.897611 2 8 0 1.781200 -1.148874 -0.175071 3 6 0 2.397907 0.056733 0.341487 4 6 0 0.624372 0.653398 -1.000366 5 1 0 2.205834 0.123418 1.420464 6 1 0 3.450644 0.059468 0.033007 7 8 0 1.734206 1.172946 -0.315644 8 1 0 0.292220 1.309613 -1.778402 9 1 0 0.372080 -1.489287 -1.642366 10 6 0 -0.577876 -0.614399 1.484224 11 6 0 -0.649329 0.778468 1.425021 12 6 0 -1.066631 1.365957 0.231170 13 6 0 -2.119067 0.692105 -0.610718 14 6 0 -2.043896 -0.847854 -0.541010 15 6 0 -0.901751 -1.336151 0.323717 16 1 0 -0.940595 2.433135 0.071907 17 1 0 -0.240555 1.387528 2.226871 18 1 0 -0.128121 -1.114563 2.335686 19 1 0 -0.722684 -2.411745 0.297135 20 1 0 -2.989427 -1.241104 -0.111353 21 1 0 -1.982154 -1.277048 -1.557916 22 1 0 -3.113441 1.026275 -0.243581 23 1 0 -2.064934 1.033598 -1.661218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527383 1.0779538 0.9931287 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9359669535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 0.030734 -0.002219 -0.013258 Ang= 3.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.646488043157E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 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 0.009505993 0.005560746 0.007143106 2 8 0.000043787 0.000062366 -0.000171181 3 6 -0.000125949 -0.000062160 0.000095660 4 6 0.008688343 -0.005419640 0.006756559 5 1 -0.000059559 -0.000019458 0.000032134 6 1 -0.000010161 0.000001217 -0.000053228 7 8 -0.000381625 -0.000192422 0.000462228 8 1 0.000686026 -0.000334301 -0.000097576 9 1 -0.000417338 0.000076133 -0.000467835 10 6 0.000176935 -0.000328552 0.000978536 11 6 -0.000747380 0.000758494 0.001150114 12 6 -0.009363092 0.003216109 -0.008228715 13 6 0.000323821 0.000222736 -0.000274631 14 6 0.000291900 -0.000056987 0.000020488 15 6 -0.009154344 -0.003269266 -0.007659650 16 1 0.000211819 -0.000363091 0.000071619 17 1 0.000013324 -0.000006872 0.000022245 18 1 -0.000006274 -0.000016950 0.000012411 19 1 0.000266190 0.000152002 0.000220423 20 1 -0.000010246 0.000013512 0.000069118 21 1 0.000075787 -0.000023630 0.000000545 22 1 0.000065048 0.000013900 -0.000113658 23 1 -0.000073006 0.000016112 0.000031288 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505993 RMS 0.003063094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012052620 RMS 0.001349073 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11534 -0.00069 0.00139 0.00393 0.00488 Eigenvalues --- 0.01064 0.01218 0.01403 0.01710 0.02022 Eigenvalues --- 0.02295 0.02324 0.02451 0.02964 0.03054 Eigenvalues --- 0.03166 0.03327 0.03336 0.03897 0.04451 Eigenvalues --- 0.04500 0.04533 0.05631 0.05660 0.05850 Eigenvalues --- 0.06568 0.06679 0.06906 0.07089 0.07182 Eigenvalues --- 0.07746 0.08524 0.08909 0.09281 0.10293 Eigenvalues --- 0.10380 0.10518 0.11739 0.14522 0.19645 Eigenvalues --- 0.23712 0.24425 0.24552 0.25168 0.25222 Eigenvalues --- 0.25230 0.26254 0.26315 0.26662 0.26846 Eigenvalues --- 0.26918 0.27583 0.28330 0.31318 0.32269 Eigenvalues --- 0.32523 0.33441 0.34047 0.37782 0.42335 Eigenvalues --- 0.44343 0.49138 0.57376 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R13 R15 1 -0.60291 -0.58635 0.17942 0.16070 0.15934 R12 D5 D7 D2 D29 1 -0.14580 -0.12617 0.12573 -0.10686 0.10148 RFO step: Lambda0=1.912721545D-03 Lambda=-1.12916607D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.02900905 RMS(Int)= 0.00100593 Iteration 2 RMS(Cart)= 0.00109332 RMS(Int)= 0.00060538 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00060538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68115 -0.00007 0.00000 -0.01691 -0.01669 2.66446 R2 2.66586 0.00255 0.00000 -0.01326 -0.01352 2.65234 R3 2.03563 0.00029 0.00000 -0.00817 -0.00817 2.02745 R4 3.85653 -0.01119 0.00000 0.20377 0.20326 4.05979 R5 2.73890 0.00046 0.00000 0.00793 0.00760 2.74649 R6 2.07486 0.00002 0.00000 -0.00007 -0.00007 2.07479 R7 2.07304 0.00002 0.00000 0.00007 0.00007 2.07311 R8 2.75035 0.00029 0.00000 -0.00579 -0.00616 2.74419 R9 2.65270 0.00051 0.00000 0.01683 0.01690 2.66960 R10 2.02323 0.00049 0.00000 0.00626 0.00626 2.02948 R11 4.17621 -0.01205 0.00000 -0.17073 -0.17066 4.00556 R12 2.63797 -0.00054 0.00000 0.01043 0.01081 2.64879 R13 2.65410 0.00075 0.00000 -0.02451 -0.02416 2.62994 R14 2.05053 0.00000 0.00000 0.00217 0.00217 2.05270 R15 2.63518 0.00124 0.00000 -0.00222 -0.00220 2.63298 R16 2.05365 0.00002 0.00000 -0.00156 -0.00156 2.05208 R17 2.84746 0.00038 0.00000 0.00688 0.00697 2.85443 R18 2.05287 0.00032 0.00000 0.00542 0.00542 2.05829 R19 2.91654 -0.00029 0.00000 -0.00114 -0.00082 2.91573 R20 2.10027 0.00001 0.00000 -0.00054 -0.00054 2.09973 R21 2.08992 -0.00003 0.00000 -0.00061 -0.00061 2.08931 R22 2.86010 0.00017 0.00000 -0.00766 -0.00749 2.85261 R23 2.09860 0.00002 0.00000 0.00127 0.00127 2.09987 R24 2.08908 -0.00001 0.00000 0.00047 0.00047 2.08956 R25 2.06116 0.00010 0.00000 -0.00405 -0.00405 2.05711 A1 1.89216 -0.00027 0.00000 0.01488 0.01388 1.90604 A2 1.93229 0.00012 0.00000 0.01803 0.01484 1.94713 A3 1.79797 0.00005 0.00000 -0.01374 -0.01335 1.78462 A4 2.25306 -0.00009 0.00000 0.04407 0.04057 2.29363 A5 1.90443 0.00030 0.00000 -0.02692 -0.02712 1.87731 A6 1.61320 0.00001 0.00000 -0.07054 -0.06852 1.54468 A7 1.87152 0.00019 0.00000 -0.00139 -0.00107 1.87045 A8 1.90321 0.00001 0.00000 -0.00664 -0.00652 1.89669 A9 1.88618 -0.00015 0.00000 -0.00034 -0.00025 1.88593 A10 1.85771 0.00036 0.00000 0.00084 0.00036 1.85807 A11 2.03092 0.00000 0.00000 -0.00007 -0.00009 2.03084 A12 1.89372 0.00001 0.00000 0.00490 0.00508 1.89880 A13 1.88467 -0.00018 0.00000 0.00147 0.00150 1.88616 A14 1.91000 -0.00032 0.00000 -0.00760 -0.00754 1.90246 A15 2.29770 0.00002 0.00000 -0.01193 -0.01306 2.28464 A16 1.85649 0.00070 0.00000 0.03022 0.02958 1.88607 A17 1.95293 0.00030 0.00000 -0.01042 -0.01107 1.94186 A18 1.78626 -0.00008 0.00000 -0.00098 -0.00070 1.78556 A19 1.54075 -0.00058 0.00000 0.02314 0.02353 1.56428 A20 1.87226 0.00002 0.00000 -0.00167 -0.00172 1.87054 A21 2.05545 -0.00022 0.00000 0.00429 0.00494 2.06040 A22 2.11112 0.00005 0.00000 -0.00967 -0.01000 2.10112 A23 2.10259 0.00014 0.00000 0.00443 0.00410 2.10669 A24 2.06234 -0.00026 0.00000 -0.00397 -0.00368 2.05866 A25 2.10442 0.00011 0.00000 -0.00196 -0.00215 2.10227 A26 2.10382 0.00014 0.00000 0.00321 0.00299 2.10681 A27 1.68331 -0.00014 0.00000 0.03070 0.03110 1.71440 A28 1.64977 -0.00019 0.00000 0.02286 0.02307 1.67284 A29 1.71759 0.00035 0.00000 -0.00494 -0.00516 1.71244 A30 2.09318 0.00025 0.00000 -0.00402 -0.00535 2.08783 A31 2.09979 -0.00015 0.00000 -0.00680 -0.00690 2.09289 A32 2.02466 -0.00010 0.00000 -0.00798 -0.00805 2.01661 A33 1.96813 -0.00017 0.00000 -0.00144 -0.00118 1.96695 A34 1.88165 0.00012 0.00000 -0.00149 -0.00167 1.87999 A35 1.93739 0.00003 0.00000 0.00146 0.00147 1.93886 A36 1.90569 0.00013 0.00000 0.00047 0.00032 1.90600 A37 1.92689 -0.00005 0.00000 0.00061 0.00059 1.92748 A38 1.83872 -0.00004 0.00000 0.00046 0.00051 1.83922 A39 1.96544 -0.00008 0.00000 0.00184 0.00219 1.96763 A40 1.90639 0.00020 0.00000 -0.00030 -0.00057 1.90583 A41 1.92682 -0.00016 0.00000 0.00058 0.00063 1.92745 A42 1.88307 -0.00001 0.00000 -0.00233 -0.00233 1.88074 A43 1.93709 0.00007 0.00000 0.00132 0.00109 1.93818 A44 1.84000 -0.00001 0.00000 -0.00143 -0.00138 1.83862 A45 1.74688 -0.00011 0.00000 -0.04517 -0.04469 1.70220 A46 1.70205 -0.00029 0.00000 -0.03965 -0.03922 1.66282 A47 1.71533 0.00048 0.00000 -0.00200 -0.00185 1.71348 A48 2.07181 0.00036 0.00000 0.02287 0.02081 2.09262 A49 2.08179 -0.00026 0.00000 0.01533 0.01410 2.09589 A50 2.01321 -0.00015 0.00000 0.00578 0.00469 2.01790 D1 0.14475 0.00008 0.00000 -0.04443 -0.04464 0.10011 D2 2.70618 -0.00023 0.00000 0.06506 0.06404 2.77022 D3 -1.87188 -0.00016 0.00000 -0.01352 -0.01318 -1.88506 D4 -0.03600 -0.00005 0.00000 0.04381 0.04397 0.00797 D5 2.53761 0.00000 0.00000 -0.02290 -0.02199 2.51562 D6 -1.95365 -0.00015 0.00000 0.03373 0.03388 -1.91977 D7 -2.45596 0.00027 0.00000 -0.07769 -0.07931 -2.53528 D8 0.11766 0.00032 0.00000 -0.14440 -0.14528 -0.02762 D9 1.90957 0.00017 0.00000 -0.08776 -0.08940 1.82017 D10 1.91016 0.00002 0.00000 0.02194 0.02186 1.93202 D11 -1.79941 0.00007 0.00000 -0.04477 -0.04410 -1.84351 D12 -0.00749 -0.00008 0.00000 0.01186 0.01177 0.00428 D13 1.01657 -0.00029 0.00000 -0.01080 -0.01132 1.00524 D14 3.12905 -0.00002 0.00000 -0.00999 -0.00951 3.11953 D15 -1.11030 -0.00013 0.00000 -0.01362 -0.01365 -1.12395 D16 -0.99124 -0.00013 0.00000 -0.00976 -0.00980 -1.00104 D17 1.12124 0.00014 0.00000 -0.00895 -0.00799 1.11325 D18 -3.11811 0.00003 0.00000 -0.01258 -0.01212 -3.13023 D19 2.96975 -0.00015 0.00000 -0.01281 -0.01413 2.95562 D20 -1.20096 0.00012 0.00000 -0.01200 -0.01232 -1.21328 D21 0.84288 0.00001 0.00000 -0.01563 -0.01646 0.82643 D22 1.84495 0.00003 0.00000 0.03154 0.03139 1.87633 D23 -2.21542 -0.00007 0.00000 0.02674 0.02674 -2.18868 D24 -0.19473 -0.00017 0.00000 0.02870 0.02854 -0.16620 D25 0.17325 0.00010 0.00000 -0.00233 -0.00231 0.17095 D26 -1.87274 -0.00010 0.00000 0.00252 0.00257 -1.87017 D27 2.19497 0.00002 0.00000 -0.00159 -0.00169 2.19328 D28 -0.08707 -0.00001 0.00000 -0.02590 -0.02578 -0.11285 D29 -2.78062 0.00001 0.00000 0.02743 0.02729 -2.75333 D30 1.87693 0.00061 0.00000 0.00480 0.00434 1.88126 D31 1.00077 0.00014 0.00000 -0.00644 -0.00658 0.99419 D32 -1.10827 -0.00005 0.00000 -0.01134 -0.01152 -1.11979 D33 3.13029 0.00004 0.00000 -0.00708 -0.00718 3.12311 D34 -1.00269 0.00027 0.00000 -0.00899 -0.00924 -1.01192 D35 -3.11173 0.00008 0.00000 -0.01389 -0.01417 -3.12590 D36 1.12683 0.00017 0.00000 -0.00963 -0.00984 1.11700 D37 -2.95823 0.00010 0.00000 -0.00344 -0.00320 -2.96142 D38 1.21592 -0.00009 0.00000 -0.00834 -0.00813 1.20778 D39 -0.82871 0.00000 0.00000 -0.00407 -0.00380 -0.83250 D40 0.02569 0.00006 0.00000 -0.03068 -0.03057 -0.00488 D41 -2.94694 0.00015 0.00000 -0.01286 -0.01294 -2.95988 D42 2.98898 -0.00015 0.00000 -0.03613 -0.03602 2.95295 D43 0.01635 -0.00006 0.00000 -0.01830 -0.01840 -0.00205 D44 1.15294 -0.00052 0.00000 -0.02204 -0.02217 1.13077 D45 -0.66950 -0.00023 0.00000 0.04515 0.04552 -0.62398 D46 2.99450 -0.00010 0.00000 -0.04772 -0.04816 2.94634 D47 -1.81126 -0.00030 0.00000 -0.01512 -0.01519 -1.82645 D48 2.64949 -0.00001 0.00000 0.05207 0.05249 2.70198 D49 0.03031 0.00012 0.00000 -0.04080 -0.04119 -0.01088 D50 -1.10910 0.00032 0.00000 -0.02709 -0.02742 -1.13652 D51 0.61900 0.00006 0.00000 0.01733 0.01727 0.63628 D52 -2.91872 0.00002 0.00000 -0.03878 -0.03896 -2.95768 D53 1.86359 0.00022 0.00000 -0.04542 -0.04561 1.81797 D54 -2.69150 -0.00003 0.00000 -0.00100 -0.00092 -2.69241 D55 0.05397 -0.00007 0.00000 -0.05712 -0.05715 -0.00318 D56 1.16324 -0.00035 0.00000 0.02422 0.02461 1.18786 D57 -3.01489 -0.00022 0.00000 0.02290 0.02315 -2.99174 D58 -1.00933 -0.00018 0.00000 0.02338 0.02358 -0.98574 D59 -0.58398 -0.00012 0.00000 -0.02461 -0.02459 -0.60857 D60 1.52107 0.00001 0.00000 -0.02593 -0.02605 1.49502 D61 -2.75655 0.00005 0.00000 -0.02545 -0.02562 -2.78217 D62 2.93730 -0.00007 0.00000 0.02897 0.02906 2.96636 D63 -1.24083 0.00006 0.00000 0.02764 0.02760 -1.21324 D64 0.76473 0.00010 0.00000 0.02812 0.02803 0.79276 D65 -0.03140 0.00000 0.00000 0.04220 0.04199 0.01059 D66 2.06038 0.00008 0.00000 0.04024 0.04007 2.10045 D67 -2.20726 0.00009 0.00000 0.03866 0.03844 -2.16882 D68 -2.12264 -0.00013 0.00000 0.04468 0.04462 -2.07802 D69 -0.03086 -0.00005 0.00000 0.04272 0.04271 0.01185 D70 1.98468 -0.00004 0.00000 0.04115 0.04108 2.02576 D71 2.14692 -0.00013 0.00000 0.04351 0.04350 2.19042 D72 -2.04449 -0.00005 0.00000 0.04155 0.04159 -2.00290 D73 -0.02895 -0.00004 0.00000 0.03998 0.03995 0.01101 D74 -1.20691 0.00046 0.00000 0.01976 0.01974 -1.18717 D75 0.64117 0.00027 0.00000 -0.05078 -0.05125 0.58993 D76 -3.00290 0.00010 0.00000 0.04108 0.04089 -2.96201 D77 2.97106 0.00026 0.00000 0.02056 0.02066 2.99172 D78 -1.46404 0.00007 0.00000 -0.04997 -0.05032 -1.51437 D79 1.17507 -0.00010 0.00000 0.04189 0.04181 1.21688 D80 0.96332 0.00024 0.00000 0.02291 0.02306 0.98637 D81 2.81140 0.00005 0.00000 -0.04763 -0.04793 2.76347 D82 -0.83267 -0.00012 0.00000 0.04423 0.04421 -0.78846 Item Value Threshold Converged? Maximum Force 0.012053 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.113378 0.001800 NO RMS Displacement 0.029487 0.001200 NO Predicted change in Energy= 2.066874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629203 0.696054 -0.950884 2 8 0 -1.749258 1.163434 -0.233209 3 6 0 -2.394115 0.003264 0.358806 4 6 0 -0.626195 -0.707454 -0.939382 5 1 0 -2.205288 0.009866 1.440357 6 1 0 -3.446222 0.003517 0.048043 7 8 0 -1.753547 -1.163994 -0.220814 8 1 0 -0.329504 -1.416162 -1.689775 9 1 0 -0.317556 1.400352 -1.697823 10 6 0 0.627736 0.712097 1.448194 11 6 0 0.616948 -0.689521 1.455160 12 6 0 0.980473 -1.351266 0.284153 13 6 0 2.075097 -0.781073 -0.586640 14 6 0 2.083965 0.761795 -0.597983 15 6 0 1.006274 1.357864 0.274934 16 1 0 0.820871 -2.425023 0.195103 17 1 0 0.171569 -1.232349 2.283525 18 1 0 0.188699 1.269023 2.270994 19 1 0 0.854745 2.430648 0.169215 20 1 0 3.064445 1.124306 -0.221136 21 1 0 2.010513 1.140678 -1.634190 22 1 0 3.046687 -1.149301 -0.192904 23 1 0 2.008592 -1.174338 -1.617806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409973 0.000000 3 C 2.304378 1.453381 0.000000 4 C 1.403558 2.293507 2.305635 0.000000 5 H 2.944984 2.083148 1.097930 2.944697 0.000000 6 H 3.068071 2.074656 1.097043 3.071326 1.865072 7 O 2.292799 2.327465 1.452162 1.412690 2.083628 8 H 2.257706 3.285058 3.236367 1.073957 3.917889 9 H 1.072883 2.061794 3.239394 2.261269 3.917289 10 C 2.708455 2.946340 3.289497 3.047620 2.918770 11 C 3.043314 3.447168 3.278481 2.698065 2.907642 12 C 2.882342 3.747375 3.637055 2.119650 3.652200 13 C 3.102872 4.304848 4.634965 2.725220 4.801666 14 C 2.736813 3.871431 4.641553 3.101647 4.808110 15 C 2.148350 2.808731 3.661231 2.899147 3.672797 16 H 3.627275 4.434641 4.032308 2.516168 4.078845 17 H 3.849854 3.970303 3.437152 3.361409 2.811314 18 H 3.373093 3.168259 3.453916 3.857075 2.829596 19 H 2.542743 2.923801 4.059954 3.642781 4.103632 20 H 3.789323 4.813877 5.602583 4.182349 5.636721 21 H 2.762735 4.012375 4.966537 3.294022 5.338966 22 H 4.182349 5.324609 5.588839 3.773927 5.620895 23 H 3.301684 4.637211 4.967652 2.760497 5.339615 6 7 8 9 10 6 H 0.000000 7 O 2.073768 0.000000 8 H 3.840499 2.061392 0.000000 9 H 3.845484 3.289300 2.816552 0.000000 10 C 4.365735 3.460609 3.910582 3.356292 0.000000 11 C 4.355414 2.941642 3.363688 3.896430 1.401677 12 C 4.635388 2.786563 2.369946 3.631049 2.395179 13 C 5.612786 3.865097 2.720726 3.423176 2.909461 14 C 5.619191 4.310153 3.429335 2.717482 2.511955 15 C 4.659448 3.771226 3.652343 2.376152 1.391706 16 H 4.911977 2.896689 2.427741 4.417316 3.383646 17 H 4.428675 3.159503 4.008987 4.798072 2.164888 18 H 4.444735 3.987606 4.813154 4.003130 1.086241 19 H 4.940037 4.458336 4.433536 2.433440 2.154237 20 H 6.611914 5.333795 4.486621 3.700640 2.982303 21 H 5.822286 4.634361 3.466440 2.343371 3.405415 22 H 6.598858 4.800338 3.702770 4.481478 3.465449 23 H 5.823864 4.013152 2.351670 3.470793 3.855614 11 12 13 14 15 11 C 0.000000 12 C 1.393310 0.000000 13 C 2.510682 1.510497 0.000000 14 C 2.910989 2.541828 1.542936 0.000000 15 C 2.395056 2.709269 2.541603 1.509537 0.000000 16 H 2.154366 1.089200 2.210605 3.518551 3.788269 17 H 1.085916 2.160082 3.473458 3.992112 3.382362 18 H 2.164458 3.382360 3.990923 3.475679 2.158837 19 H 3.383143 3.785749 3.517915 2.210123 1.088578 20 H 3.477094 3.275166 2.177814 1.111201 2.129954 21 H 3.851719 3.309201 2.189672 1.105745 2.168046 22 H 2.971725 2.130168 1.111129 2.177892 3.266197 23 H 3.408055 2.169281 1.105615 2.189596 3.316498 16 17 18 19 20 16 H 0.000000 17 H 2.491097 0.000000 18 H 4.284267 2.501463 0.000000 19 H 4.855858 4.284225 2.492081 0.000000 20 H 4.219552 4.493983 3.808093 2.596474 0.000000 21 H 4.180406 4.935734 4.311142 2.500418 1.762885 22 H 2.594663 3.795511 4.481873 4.213286 2.273852 23 H 2.502306 4.312586 4.940120 4.185777 2.889511 21 22 23 21 H 0.000000 22 H 2.897407 0.000000 23 H 2.315075 1.763126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623090 -0.693728 -0.961456 2 8 0 1.748705 -1.165570 -0.255495 3 6 0 2.400729 -0.008638 0.335004 4 6 0 0.622517 0.709731 -0.944786 5 1 0 2.221519 -0.018910 1.418161 6 1 0 3.450029 -0.009463 0.014891 7 8 0 1.756973 1.161787 -0.234612 8 1 0 0.320343 1.421677 -1.689907 9 1 0 0.303641 -1.394766 -1.708166 10 6 0 -0.612487 -0.716547 1.448639 11 6 0 -0.599307 0.685017 1.460644 12 6 0 -0.972133 1.351657 0.295351 13 6 0 -2.075404 0.786455 -0.567749 14 6 0 -2.086938 -0.756344 -0.584665 15 6 0 -1.002518 -1.357376 0.276437 16 1 0 -0.811543 2.425472 0.208818 17 1 0 -0.145677 1.224069 2.286995 18 1 0 -0.167077 -1.277210 2.265454 19 1 0 -0.853720 -2.430009 0.165444 20 1 0 -3.064629 -1.118640 -0.200437 21 1 0 -2.023336 -1.131533 -1.622866 22 1 0 -3.042841 1.154816 -0.164035 23 1 0 -2.017420 1.183401 -1.598018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532609 1.0803537 0.9943768 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0910066543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.032519 -0.001161 0.014103 Ang= -4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.621805792088E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9998 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 0.003841083 0.002544329 0.002774537 2 8 -0.000122399 0.000086089 0.000201916 3 6 -0.000038379 0.000029399 0.000073043 4 6 0.003536791 -0.002483594 0.002697013 5 1 -0.000050861 -0.000007228 0.000019367 6 1 0.000005619 0.000000624 -0.000042110 7 8 -0.000083934 -0.000105587 0.000223474 8 1 0.000324949 -0.000165107 0.000005508 9 1 0.000183934 0.000149426 -0.000075506 10 6 -0.000256524 0.000763057 0.000735205 11 6 -0.000337056 -0.000717406 0.000688903 12 6 -0.003671138 0.000895984 -0.003647591 13 6 0.000119518 0.000121083 -0.000056950 14 6 0.000179081 -0.000096249 -0.000031185 15 6 -0.003807443 -0.001014307 -0.003712254 16 1 0.000042268 -0.000112738 -0.000000995 17 1 0.000026504 -0.000029100 0.000059696 18 1 0.000027486 0.000025035 0.000055064 19 1 0.000082017 0.000112322 0.000041747 20 1 0.000001565 0.000017094 -0.000005699 21 1 -0.000004789 -0.000024832 0.000006429 22 1 0.000015156 -0.000012019 -0.000025788 23 1 -0.000013447 0.000023725 0.000016177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841083 RMS 0.001288300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004911350 RMS 0.000586679 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11692 0.00047 0.00143 0.00393 0.00486 Eigenvalues --- 0.01064 0.01224 0.01403 0.01723 0.02022 Eigenvalues --- 0.02287 0.02323 0.02451 0.02964 0.03053 Eigenvalues --- 0.03161 0.03317 0.03330 0.03900 0.04448 Eigenvalues --- 0.04499 0.04535 0.05614 0.05663 0.05845 Eigenvalues --- 0.06569 0.06680 0.06914 0.07089 0.07174 Eigenvalues --- 0.07761 0.08524 0.08910 0.09284 0.10284 Eigenvalues --- 0.10379 0.10517 0.11742 0.14527 0.19654 Eigenvalues --- 0.23712 0.24426 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26254 0.26315 0.26662 0.26845 Eigenvalues --- 0.26918 0.27583 0.28330 0.31318 0.32266 Eigenvalues --- 0.32525 0.33444 0.34050 0.37784 0.42327 Eigenvalues --- 0.44344 0.49141 0.57368 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R15 R13 1 -0.59762 -0.58755 0.17831 0.15899 0.15816 R12 D7 D5 D2 D29 1 -0.14983 0.13212 -0.12768 -0.10602 0.10408 RFO step: Lambda0=3.322259664D-04 Lambda=-2.27278580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701601 RMS(Int)= 0.00006875 Iteration 2 RMS(Cart)= 0.00005855 RMS(Int)= 0.00003988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66446 0.00019 0.00000 -0.00039 -0.00037 2.66409 R2 2.65234 0.00140 0.00000 -0.00767 -0.00766 2.64468 R3 2.02745 0.00020 0.00000 -0.00063 -0.00063 2.02683 R4 4.05979 -0.00491 0.00000 0.01926 0.01924 4.07903 R5 2.74649 0.00023 0.00000 0.00064 0.00061 2.74710 R6 2.07479 0.00001 0.00000 -0.00014 -0.00014 2.07465 R7 2.07311 0.00001 0.00000 0.00025 0.00025 2.07337 R8 2.74419 0.00025 0.00000 0.00025 0.00021 2.74440 R9 2.66960 0.00017 0.00000 0.00081 0.00082 2.67042 R10 2.02948 0.00019 0.00000 -0.00012 -0.00012 2.02936 R11 4.00556 -0.00491 0.00000 0.00341 0.00341 4.00897 R12 2.64879 0.00083 0.00000 0.01083 0.01084 2.65962 R13 2.62994 0.00075 0.00000 -0.00802 -0.00801 2.62193 R14 2.05270 0.00004 0.00000 0.00001 0.00001 2.05271 R15 2.63298 0.00075 0.00000 -0.00721 -0.00721 2.62576 R16 2.05208 0.00005 0.00000 -0.00013 -0.00013 2.05195 R17 2.85443 0.00021 0.00000 0.00049 0.00050 2.85493 R18 2.05829 0.00011 0.00000 0.00081 0.00081 2.05910 R19 2.91573 0.00008 0.00000 -0.00071 -0.00069 2.91504 R20 2.09973 0.00001 0.00000 0.00026 0.00026 2.09999 R21 2.08931 -0.00002 0.00000 -0.00009 -0.00009 2.08922 R22 2.85261 0.00021 0.00000 -0.00003 -0.00003 2.85258 R23 2.09987 0.00001 0.00000 0.00021 0.00021 2.10007 R24 2.08956 -0.00001 0.00000 0.00008 0.00008 2.08964 R25 2.05711 0.00010 0.00000 0.00048 0.00048 2.05760 A1 1.90604 -0.00015 0.00000 0.00226 0.00220 1.90824 A2 1.94713 0.00015 0.00000 0.00298 0.00271 1.94983 A3 1.78462 -0.00002 0.00000 -0.00618 -0.00617 1.77845 A4 2.29363 -0.00002 0.00000 0.01123 0.01104 2.30467 A5 1.87731 0.00028 0.00000 -0.00034 -0.00033 1.87698 A6 1.54468 -0.00022 0.00000 -0.02266 -0.02254 1.52213 A7 1.87045 0.00002 0.00000 -0.00050 -0.00052 1.86993 A8 1.89669 0.00000 0.00000 -0.00058 -0.00056 1.89612 A9 1.88593 -0.00010 0.00000 0.00006 0.00007 1.88601 A10 1.85807 0.00024 0.00000 0.00087 0.00080 1.85887 A11 2.03084 0.00000 0.00000 -0.00010 -0.00010 2.03073 A12 1.89880 -0.00001 0.00000 -0.00018 -0.00015 1.89865 A13 1.88616 -0.00011 0.00000 0.00003 0.00004 1.88621 A14 1.90246 -0.00014 0.00000 0.00157 0.00156 1.90402 A15 2.28464 -0.00001 0.00000 0.00905 0.00896 2.29361 A16 1.88607 0.00029 0.00000 0.00220 0.00219 1.88826 A17 1.94186 0.00017 0.00000 0.00225 0.00207 1.94393 A18 1.78556 -0.00004 0.00000 -0.00634 -0.00633 1.77923 A19 1.56428 -0.00027 0.00000 -0.01787 -0.01782 1.54647 A20 1.87054 0.00002 0.00000 -0.00059 -0.00062 1.86991 A21 2.06040 -0.00021 0.00000 0.00086 0.00086 2.06126 A22 2.10112 0.00009 0.00000 -0.00484 -0.00485 2.09627 A23 2.10669 0.00011 0.00000 0.00287 0.00286 2.10956 A24 2.05866 -0.00020 0.00000 0.00037 0.00036 2.05902 A25 2.10227 0.00008 0.00000 -0.00452 -0.00452 2.09775 A26 2.10681 0.00010 0.00000 0.00295 0.00294 2.10975 A27 1.71440 -0.00003 0.00000 -0.00383 -0.00380 1.71060 A28 1.67284 -0.00021 0.00000 -0.00362 -0.00361 1.66923 A29 1.71244 0.00021 0.00000 -0.00146 -0.00148 1.71096 A30 2.08783 0.00011 0.00000 0.00338 0.00334 2.09117 A31 2.09289 -0.00012 0.00000 0.00192 0.00191 2.09480 A32 2.01661 0.00002 0.00000 -0.00141 -0.00141 2.01519 A33 1.96695 0.00007 0.00000 0.00128 0.00128 1.96823 A34 1.87999 -0.00001 0.00000 -0.00184 -0.00184 1.87814 A35 1.93886 -0.00002 0.00000 0.00079 0.00080 1.93966 A36 1.90600 0.00007 0.00000 0.00008 0.00007 1.90608 A37 1.92748 -0.00012 0.00000 -0.00014 -0.00014 1.92735 A38 1.83922 0.00001 0.00000 -0.00034 -0.00034 1.83888 A39 1.96763 0.00007 0.00000 0.00137 0.00136 1.96899 A40 1.90583 0.00008 0.00000 0.00018 0.00018 1.90601 A41 1.92745 -0.00012 0.00000 -0.00020 -0.00019 1.92726 A42 1.88074 -0.00002 0.00000 -0.00132 -0.00131 1.87943 A43 1.93818 -0.00002 0.00000 0.00026 0.00026 1.93844 A44 1.83862 0.00001 0.00000 -0.00046 -0.00046 1.83816 A45 1.70220 -0.00001 0.00000 -0.00736 -0.00733 1.69487 A46 1.66282 -0.00020 0.00000 -0.00702 -0.00701 1.65582 A47 1.71348 0.00022 0.00000 -0.00058 -0.00059 1.71290 A48 2.09262 0.00011 0.00000 0.00503 0.00496 2.09758 A49 2.09589 -0.00012 0.00000 0.00246 0.00242 2.09831 A50 2.01790 0.00002 0.00000 -0.00127 -0.00129 2.01661 D1 0.10011 0.00003 0.00000 -0.01312 -0.01312 0.08699 D2 2.77022 0.00000 0.00000 0.01610 0.01603 2.78625 D3 -1.88506 -0.00022 0.00000 -0.01068 -0.01066 -1.89573 D4 0.00797 -0.00001 0.00000 0.00245 0.00245 0.01042 D5 2.51562 0.00007 0.00000 0.02635 0.02643 2.54205 D6 -1.91977 -0.00004 0.00000 0.00798 0.00798 -1.91179 D7 -2.53528 -0.00003 0.00000 -0.03067 -0.03078 -2.56606 D8 -0.02762 0.00005 0.00000 -0.00677 -0.00680 -0.03442 D9 1.82017 -0.00006 0.00000 -0.02514 -0.02525 1.79492 D10 1.93202 0.00003 0.00000 -0.00382 -0.00383 1.92819 D11 -1.84351 0.00011 0.00000 0.02008 0.02015 -1.82336 D12 0.00428 0.00000 0.00000 0.00171 0.00171 0.00599 D13 1.00524 -0.00019 0.00000 -0.00338 -0.00342 1.00182 D14 3.11953 -0.00013 0.00000 -0.00108 -0.00110 3.11843 D15 -1.12395 -0.00011 0.00000 -0.00394 -0.00397 -1.12792 D16 -1.00104 -0.00013 0.00000 -0.00299 -0.00298 -1.00402 D17 1.11325 -0.00006 0.00000 -0.00069 -0.00066 1.11259 D18 -3.13023 -0.00005 0.00000 -0.00355 -0.00353 -3.13376 D19 2.95562 -0.00009 0.00000 -0.00575 -0.00578 2.94984 D20 -1.21328 -0.00002 0.00000 -0.00345 -0.00346 -1.21674 D21 0.82643 -0.00001 0.00000 -0.00631 -0.00633 0.82010 D22 1.87633 0.00006 0.00000 0.01849 0.01847 1.89481 D23 -2.18868 -0.00002 0.00000 0.01802 0.01802 -2.17066 D24 -0.16620 -0.00007 0.00000 0.01853 0.01851 -0.14768 D25 0.17095 0.00006 0.00000 -0.01710 -0.01709 0.15386 D26 -1.87017 -0.00007 0.00000 -0.01679 -0.01678 -1.88695 D27 2.19328 0.00001 0.00000 -0.01657 -0.01658 2.17670 D28 -0.11285 -0.00001 0.00000 0.00924 0.00925 -0.10360 D29 -2.75333 -0.00002 0.00000 -0.01238 -0.01236 -2.76569 D30 1.88126 0.00025 0.00000 0.00933 0.00931 1.89057 D31 0.99419 0.00013 0.00000 0.00022 0.00021 0.99440 D32 -1.11979 0.00008 0.00000 -0.00163 -0.00163 -1.12142 D33 3.12311 0.00006 0.00000 0.00086 0.00085 3.12396 D34 -1.01192 0.00019 0.00000 0.00052 0.00053 -1.01139 D35 -3.12590 0.00014 0.00000 -0.00134 -0.00131 -3.12721 D36 1.11700 0.00012 0.00000 0.00115 0.00117 1.11817 D37 -2.96142 0.00009 0.00000 0.00287 0.00285 -2.95857 D38 1.20778 0.00003 0.00000 0.00101 0.00101 1.20879 D39 -0.83250 0.00001 0.00000 0.00350 0.00349 -0.82901 D40 -0.00488 0.00001 0.00000 -0.00091 -0.00090 -0.00578 D41 -2.95988 0.00006 0.00000 0.00597 0.00595 -2.95393 D42 2.95295 -0.00005 0.00000 -0.00729 -0.00728 2.94568 D43 -0.00205 0.00000 0.00000 -0.00042 -0.00042 -0.00247 D44 1.13077 -0.00025 0.00000 0.00114 0.00112 1.13189 D45 -0.62398 -0.00003 0.00000 0.01268 0.01269 -0.61129 D46 2.94634 -0.00003 0.00000 -0.00350 -0.00353 2.94281 D47 -1.82645 -0.00019 0.00000 0.00840 0.00839 -1.81806 D48 2.70198 0.00003 0.00000 0.01994 0.01996 2.72195 D49 -0.01088 0.00003 0.00000 0.00376 0.00374 -0.00714 D50 -1.13652 0.00025 0.00000 -0.00341 -0.00340 -1.13992 D51 0.63628 0.00001 0.00000 -0.00912 -0.00912 0.62716 D52 -2.95768 0.00005 0.00000 0.00018 0.00019 -2.95748 D53 1.81797 0.00019 0.00000 -0.01113 -0.01114 1.80683 D54 -2.69241 -0.00005 0.00000 -0.01685 -0.01686 -2.70927 D55 -0.00318 0.00000 0.00000 -0.00755 -0.00755 -0.01073 D56 1.18786 -0.00024 0.00000 0.00037 0.00038 1.18824 D57 -2.99174 -0.00011 0.00000 0.00002 0.00002 -2.99172 D58 -0.98574 -0.00012 0.00000 -0.00103 -0.00102 -0.98677 D59 -0.60857 -0.00010 0.00000 0.00626 0.00627 -0.60230 D60 1.49502 0.00003 0.00000 0.00591 0.00591 1.50092 D61 -2.78217 0.00002 0.00000 0.00486 0.00486 -2.77731 D62 2.96636 -0.00010 0.00000 -0.00341 -0.00340 2.96296 D63 -1.21324 0.00002 0.00000 -0.00377 -0.00376 -1.21700 D64 0.79276 0.00001 0.00000 -0.00481 -0.00481 0.78795 D65 0.01059 -0.00001 0.00000 0.00454 0.00453 0.01512 D66 2.10045 0.00007 0.00000 0.00389 0.00388 2.10433 D67 -2.16882 0.00006 0.00000 0.00333 0.00332 -2.16550 D68 -2.07802 -0.00008 0.00000 0.00599 0.00599 -2.07203 D69 0.01185 -0.00001 0.00000 0.00533 0.00533 0.01718 D70 2.02576 -0.00002 0.00000 0.00477 0.00478 2.03053 D71 2.19042 -0.00007 0.00000 0.00643 0.00643 2.19685 D72 -2.00290 0.00001 0.00000 0.00578 0.00578 -1.99712 D73 0.01101 0.00000 0.00000 0.00522 0.00522 0.01623 D74 -1.18717 0.00024 0.00000 -0.00202 -0.00202 -1.18919 D75 0.58993 0.00012 0.00000 -0.01383 -0.01385 0.57608 D76 -2.96201 0.00009 0.00000 0.00245 0.00244 -2.95957 D77 2.99172 0.00011 0.00000 -0.00221 -0.00220 2.98952 D78 -1.51437 -0.00001 0.00000 -0.01402 -0.01403 -1.52840 D79 1.21688 -0.00004 0.00000 0.00226 0.00225 1.21914 D80 0.98637 0.00012 0.00000 -0.00104 -0.00104 0.98534 D81 2.76347 0.00000 0.00000 -0.01286 -0.01287 2.75060 D82 -0.78846 -0.00003 0.00000 0.00343 0.00342 -0.78505 Item Value Threshold Converged? Maximum Force 0.004911 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.030912 0.001800 NO RMS Displacement 0.007018 0.001200 NO Predicted change in Energy= 5.212809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631031 0.693850 -0.949849 2 8 0 -1.744974 1.162620 -0.224003 3 6 0 -2.395554 0.001066 0.359771 4 6 0 -0.625901 -0.705594 -0.938105 5 1 0 -2.218394 0.007207 1.443221 6 1 0 -3.444418 0.001002 0.037773 7 8 0 -1.748291 -1.165862 -0.213320 8 1 0 -0.316664 -1.421064 -1.676835 9 1 0 -0.305257 1.407276 -1.681465 10 6 0 0.628625 0.716101 1.445635 11 6 0 0.615271 -0.691233 1.451892 12 6 0 0.982025 -1.351682 0.285706 13 6 0 2.073289 -0.780878 -0.589354 14 6 0 2.082945 0.761612 -0.601936 15 6 0 1.013513 1.360841 0.278915 16 1 0 0.821410 -2.425474 0.193725 17 1 0 0.158299 -1.229333 2.276929 18 1 0 0.179417 1.268928 2.265712 19 1 0 0.862201 2.433595 0.170008 20 1 0 3.066520 1.124070 -0.232861 21 1 0 2.002353 1.139569 -1.637998 22 1 0 3.045689 -1.149433 -0.197535 23 1 0 2.004653 -1.174768 -1.620090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409776 0.000000 3 C 2.304040 1.453703 0.000000 4 C 1.399502 2.291831 2.305542 0.000000 5 H 2.952623 2.082964 1.097855 2.952089 0.000000 6 H 3.061141 2.075089 1.097178 3.065234 1.865062 7 O 2.291130 2.328509 1.452276 1.413124 2.083558 8 H 2.258361 3.290321 3.239136 1.073894 3.923173 9 H 1.072551 2.063210 3.242439 2.262656 3.922237 10 C 2.706580 2.936162 3.291814 3.045861 2.933949 11 C 3.039751 3.437463 3.276748 2.693101 2.918484 12 C 2.883183 3.744068 3.639156 2.121454 3.664574 13 C 3.101310 4.299976 4.634957 2.722667 4.813624 14 C 2.737023 3.867377 4.643303 3.098959 4.822168 15 C 2.158532 2.810955 3.671139 2.904990 3.692310 16 H 3.625953 4.431167 4.032931 2.516692 4.088959 17 H 3.838459 3.949499 3.422213 3.350479 2.805845 18 H 3.365616 3.148533 3.445368 3.848599 2.831595 19 H 2.551575 2.927112 4.070157 3.646487 4.122923 20 H 3.790915 4.811656 5.607727 4.180790 5.655700 21 H 2.758065 4.005293 4.962747 3.286669 5.347042 22 H 4.181140 5.319468 5.589397 3.771738 5.633867 23 H 3.299664 4.633805 4.966313 2.757724 5.349305 6 7 8 9 10 6 H 0.000000 7 O 2.073998 0.000000 8 H 3.839922 2.063143 0.000000 9 H 3.845480 3.295274 2.828366 0.000000 10 C 4.368424 3.455959 3.900111 3.335957 0.000000 11 C 4.354308 2.929953 3.345158 3.881885 1.407412 12 C 4.635152 2.781759 2.354352 3.624735 2.397094 13 C 5.608004 3.859285 2.702651 3.411481 2.910185 14 C 5.616004 4.306338 3.417251 2.699217 2.511904 15 C 4.666954 3.775458 3.651482 2.363133 1.387467 16 H 4.910133 2.890618 2.408952 4.413127 3.387321 17 H 4.416686 3.136949 3.986803 4.778647 2.167249 18 H 4.438866 3.973646 4.798524 3.979227 1.086246 19 H 4.947925 4.462925 4.433841 2.417487 2.152107 20 H 6.612627 5.331657 4.473108 3.680698 2.987828 21 H 5.811357 4.627316 3.454879 2.323493 3.402242 22 H 6.595480 4.794034 3.683412 4.468517 3.467336 23 H 5.815782 4.007951 2.335036 3.465025 3.855841 11 12 13 14 15 11 C 0.000000 12 C 1.389493 0.000000 13 C 2.510086 1.510762 0.000000 14 C 2.912565 2.542822 1.542571 0.000000 15 C 2.396973 2.712715 2.542435 1.509523 0.000000 16 H 2.152456 1.089627 2.210228 3.518816 3.792143 17 H 1.085846 2.158348 3.476186 3.994494 3.381191 18 H 2.166681 3.381154 3.992475 3.479108 2.156740 19 H 3.386555 3.788940 3.517982 2.209443 1.088833 20 H 3.484586 3.277709 2.177710 1.111311 2.129040 21 H 3.850098 3.308782 2.189247 1.105790 2.168253 22 H 2.972791 2.129116 1.111268 2.177730 3.264693 23 H 3.406062 2.170051 1.105567 2.189140 3.319321 16 17 18 19 20 16 H 0.000000 17 H 2.492029 0.000000 18 H 4.284145 2.498376 0.000000 19 H 4.859299 4.283881 2.492913 0.000000 20 H 4.221582 4.505030 3.820891 2.595415 0.000000 21 H 4.178441 4.933446 4.310311 2.498667 1.762697 22 H 2.593989 3.803469 4.486822 4.211982 2.273873 23 H 2.500851 4.312628 4.939898 4.186876 2.887321 21 22 23 21 H 0.000000 22 H 2.898795 0.000000 23 H 2.314408 1.762969 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621596 -0.689576 -0.965865 2 8 0 1.742889 -1.166636 -0.256933 3 6 0 2.404226 -0.011043 0.326584 4 6 0 0.621001 0.709766 -0.944662 5 1 0 2.240359 -0.023959 1.412064 6 1 0 3.449054 -0.012008 -0.008278 7 8 0 1.753641 1.161700 -0.230658 8 1 0 0.304965 1.431149 -1.674714 9 1 0 0.284631 -1.397047 -1.698193 10 6 0 -0.608625 -0.724155 1.444723 11 6 0 -0.590781 0.683058 1.460264 12 6 0 -0.969748 1.352484 0.303136 13 6 0 -2.073455 0.790936 -0.562253 14 6 0 -2.088103 -0.751396 -0.585072 15 6 0 -1.009825 -1.359823 0.278520 16 1 0 -0.806907 2.426377 0.216400 17 1 0 -0.122031 1.214176 2.283214 18 1 0 -0.151122 -1.283876 2.255484 19 1 0 -0.863227 -2.432274 0.160561 20 1 0 -3.068206 -1.113333 -0.206374 21 1 0 -2.021421 -1.122594 -1.624561 22 1 0 -3.039812 1.159805 -0.156042 23 1 0 -2.016241 1.191566 -1.591087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540806 1.0820181 0.9947453 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1895206482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001512 -0.001156 0.000652 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.614715679967E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 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 0.000609671 0.000628057 0.000422776 2 8 -0.000142386 0.000020110 -0.000015199 3 6 -0.000030419 0.000019414 0.000055418 4 6 0.000176303 -0.000565680 0.000170824 5 1 0.000002655 -0.000005289 -0.000000417 6 1 -0.000003474 0.000001572 0.000006931 7 8 -0.000071188 -0.000014383 -0.000022579 8 1 0.000021403 -0.000008067 -0.000078492 9 1 -0.000084253 -0.000001785 -0.000157009 10 6 -0.000176144 -0.000134523 0.000368433 11 6 -0.000201625 0.000151640 0.000300714 12 6 -0.000135753 -0.000132585 -0.000545146 13 6 0.000087171 0.000008787 0.000062143 14 6 0.000145369 0.000017149 0.000058111 15 6 -0.000459970 -0.000003528 -0.000810231 16 1 0.000016244 -0.000022718 0.000024334 17 1 0.000083824 -0.000025280 0.000046206 18 1 0.000088056 0.000021847 0.000047006 19 1 0.000074823 0.000049662 0.000078448 20 1 0.000000283 -0.000004759 0.000007481 21 1 0.000010298 -0.000009802 0.000001240 22 1 0.000015922 0.000007020 -0.000027540 23 1 -0.000026812 0.000003143 0.000006547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810231 RMS 0.000208835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437455 RMS 0.000077159 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10973 0.00083 0.00136 0.00393 0.00463 Eigenvalues --- 0.01064 0.01220 0.01403 0.01739 0.02021 Eigenvalues --- 0.02259 0.02323 0.02445 0.02964 0.03053 Eigenvalues --- 0.03158 0.03300 0.03328 0.03895 0.04406 Eigenvalues --- 0.04496 0.04516 0.05589 0.05661 0.05808 Eigenvalues --- 0.06568 0.06679 0.06919 0.07089 0.07167 Eigenvalues --- 0.07765 0.08524 0.08909 0.09284 0.10281 Eigenvalues --- 0.10376 0.10513 0.11738 0.14525 0.19664 Eigenvalues --- 0.23710 0.24425 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26252 0.26317 0.26661 0.26845 Eigenvalues --- 0.26918 0.27583 0.28326 0.31319 0.32261 Eigenvalues --- 0.32526 0.33491 0.34049 0.37782 0.42361 Eigenvalues --- 0.44340 0.49143 0.57447 Eigenvectors required to have negative eigenvalues: R11 R4 R2 R15 R13 1 0.60218 0.59473 -0.17375 -0.15561 -0.15336 R12 D7 D5 D29 D2 1 0.15018 -0.12704 0.12655 -0.10476 0.10279 RFO step: Lambda0=4.389941846D-06 Lambda=-3.32521663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01190363 RMS(Int)= 0.00013532 Iteration 2 RMS(Cart)= 0.00011258 RMS(Int)= 0.00008901 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66409 0.00011 0.00000 0.00663 0.00666 2.67075 R2 2.64468 0.00044 0.00000 0.00073 0.00069 2.64536 R3 2.02683 0.00008 0.00000 0.00306 0.00306 2.02989 R4 4.07903 -0.00040 0.00000 -0.07170 -0.07173 4.00731 R5 2.74710 0.00008 0.00000 -0.00268 -0.00274 2.74436 R6 2.07465 0.00000 0.00000 -0.00004 -0.00004 2.07460 R7 2.07337 0.00000 0.00000 0.00007 0.00007 2.07344 R8 2.74440 0.00010 0.00000 0.00308 0.00303 2.74743 R9 2.67042 0.00005 0.00000 -0.00699 -0.00697 2.66345 R10 2.02936 0.00007 0.00000 -0.00262 -0.00262 2.02675 R11 4.00897 -0.00024 0.00000 0.07752 0.07748 4.08645 R12 2.65962 0.00001 0.00000 0.00001 0.00008 2.65970 R13 2.62193 0.00043 0.00000 0.00431 0.00434 2.62627 R14 2.05271 0.00001 0.00000 -0.00080 -0.00080 2.05191 R15 2.62576 0.00039 0.00000 -0.00406 -0.00403 2.62173 R16 2.05195 0.00001 0.00000 0.00076 0.00076 2.05271 R17 2.85493 0.00006 0.00000 -0.00268 -0.00266 2.85226 R18 2.05910 0.00002 0.00000 -0.00158 -0.00158 2.05752 R19 2.91504 0.00005 0.00000 -0.00026 -0.00022 2.91482 R20 2.09999 0.00000 0.00000 0.00028 0.00028 2.10028 R21 2.08922 -0.00001 0.00000 0.00032 0.00032 2.08953 R22 2.85258 0.00008 0.00000 0.00285 0.00287 2.85546 R23 2.10007 0.00000 0.00000 -0.00026 -0.00026 2.09981 R24 2.08964 -0.00001 0.00000 -0.00027 -0.00027 2.08937 R25 2.05760 0.00003 0.00000 0.00200 0.00200 2.05959 A1 1.90824 -0.00005 0.00000 -0.00419 -0.00426 1.90398 A2 1.94983 0.00004 0.00000 -0.00434 -0.00463 1.94521 A3 1.77845 0.00006 0.00000 0.00199 0.00205 1.78050 A4 2.30467 -0.00004 0.00000 -0.01016 -0.01055 2.29412 A5 1.87698 0.00002 0.00000 0.01132 0.01124 1.88822 A6 1.52213 0.00003 0.00000 0.02036 0.02054 1.54267 A7 1.86993 0.00001 0.00000 0.00003 0.00005 1.86998 A8 1.89612 0.00000 0.00000 0.00249 0.00252 1.89864 A9 1.88601 -0.00002 0.00000 0.00019 0.00020 1.88621 A10 1.85887 0.00006 0.00000 0.00034 0.00026 1.85913 A11 2.03073 0.00000 0.00000 0.00005 0.00004 2.03078 A12 1.89865 -0.00001 0.00000 -0.00260 -0.00258 1.89607 A13 1.88621 -0.00003 0.00000 -0.00043 -0.00042 1.88579 A14 1.90402 -0.00004 0.00000 0.00440 0.00430 1.90832 A15 2.29361 -0.00003 0.00000 0.01123 0.01076 2.30437 A16 1.88826 -0.00001 0.00000 -0.01161 -0.01167 1.87659 A17 1.94393 0.00005 0.00000 0.00641 0.00609 1.95002 A18 1.77923 0.00005 0.00000 -0.00248 -0.00243 1.77680 A19 1.54647 0.00002 0.00000 -0.02273 -0.02253 1.52394 A20 1.86991 0.00002 0.00000 0.00022 0.00024 1.87015 A21 2.06126 -0.00003 0.00000 -0.00202 -0.00195 2.05931 A22 2.09627 0.00003 0.00000 0.00155 0.00151 2.09779 A23 2.10956 0.00001 0.00000 -0.00002 -0.00006 2.10950 A24 2.05902 -0.00002 0.00000 0.00213 0.00221 2.06122 A25 2.09775 0.00002 0.00000 -0.00165 -0.00168 2.09606 A26 2.10975 0.00001 0.00000 0.00005 0.00001 2.10975 A27 1.71060 0.00001 0.00000 -0.01673 -0.01666 1.69395 A28 1.66923 0.00000 0.00000 -0.01339 -0.01334 1.65589 A29 1.71096 0.00003 0.00000 0.00244 0.00243 1.71339 A30 2.09117 -0.00002 0.00000 0.00648 0.00618 2.09735 A31 2.09480 -0.00002 0.00000 0.00375 0.00365 2.09845 A32 2.01519 0.00002 0.00000 0.00172 0.00165 2.01684 A33 1.96823 0.00004 0.00000 0.00095 0.00097 1.96919 A34 1.87814 0.00000 0.00000 0.00047 0.00047 1.87861 A35 1.93966 -0.00002 0.00000 -0.00068 -0.00069 1.93898 A36 1.90608 -0.00001 0.00000 -0.00013 -0.00015 1.90592 A37 1.92735 -0.00002 0.00000 -0.00006 -0.00005 1.92730 A38 1.83888 0.00001 0.00000 -0.00064 -0.00064 1.83825 A39 1.96899 0.00003 0.00000 -0.00058 -0.00055 1.96843 A40 1.90601 -0.00001 0.00000 0.00033 0.00030 1.90631 A41 1.92726 -0.00002 0.00000 -0.00017 -0.00017 1.92710 A42 1.87943 0.00001 0.00000 -0.00048 -0.00049 1.87894 A43 1.93844 -0.00001 0.00000 0.00050 0.00049 1.93894 A44 1.83816 0.00000 0.00000 0.00047 0.00048 1.83864 A45 1.69487 0.00004 0.00000 0.01481 0.01487 1.70973 A46 1.65582 0.00002 0.00000 0.01284 0.01289 1.66871 A47 1.71290 0.00003 0.00000 0.00076 0.00075 1.71365 A48 2.09758 -0.00003 0.00000 -0.00486 -0.00514 2.09244 A49 2.09831 -0.00002 0.00000 -0.00414 -0.00425 2.09406 A50 2.01661 0.00002 0.00000 -0.00237 -0.00247 2.01413 D1 0.08699 0.00003 0.00000 0.01346 0.01343 0.10043 D2 2.78625 -0.00007 0.00000 -0.02084 -0.02092 2.76533 D3 -1.89573 0.00000 0.00000 0.00137 0.00144 -1.89429 D4 0.01042 -0.00002 0.00000 -0.01938 -0.01938 -0.00896 D5 2.54205 -0.00005 0.00000 0.02524 0.02545 2.56751 D6 -1.91179 -0.00005 0.00000 -0.01291 -0.01289 -1.92468 D7 -2.56606 0.00008 0.00000 0.02184 0.02164 -2.54442 D8 -0.03442 0.00005 0.00000 0.06646 0.06647 0.03205 D9 1.79492 0.00004 0.00000 0.02831 0.02812 1.82305 D10 1.92819 0.00003 0.00000 -0.01350 -0.01352 1.91467 D11 -1.82336 0.00000 0.00000 0.03112 0.03131 -1.79204 D12 0.00599 0.00000 0.00000 -0.00704 -0.00703 -0.00104 D13 1.00182 -0.00004 0.00000 0.00548 0.00547 1.00730 D14 3.11843 -0.00007 0.00000 0.00564 0.00571 3.12414 D15 -1.12792 -0.00003 0.00000 0.00594 0.00597 -1.12195 D16 -1.00402 -0.00001 0.00000 0.00497 0.00500 -0.99902 D17 1.11259 -0.00004 0.00000 0.00513 0.00523 1.11782 D18 -3.13376 -0.00001 0.00000 0.00543 0.00549 -3.12827 D19 2.94984 0.00001 0.00000 0.00532 0.00519 2.95503 D20 -1.21674 -0.00001 0.00000 0.00549 0.00543 -1.21131 D21 0.82010 0.00002 0.00000 0.00579 0.00569 0.82578 D22 1.89481 -0.00001 0.00000 -0.00412 -0.00414 1.89067 D23 -2.17066 -0.00003 0.00000 -0.00228 -0.00228 -2.17294 D24 -0.14768 -0.00004 0.00000 -0.00252 -0.00253 -0.15021 D25 0.15386 0.00003 0.00000 -0.00894 -0.00893 0.14493 D26 -1.88695 0.00000 0.00000 -0.01073 -0.01071 -1.89766 D27 2.17670 0.00002 0.00000 -0.00876 -0.00877 2.16793 D28 -0.10360 0.00000 0.00000 0.01746 0.01749 -0.08611 D29 -2.76569 0.00004 0.00000 -0.01958 -0.01951 -2.78520 D30 1.89057 -0.00001 0.00000 0.00491 0.00484 1.89542 D31 0.99440 0.00002 0.00000 0.00579 0.00577 1.00017 D32 -1.12142 0.00004 0.00000 0.00549 0.00536 -1.11606 D33 3.12396 0.00001 0.00000 0.00606 0.00599 3.12996 D34 -1.01139 0.00005 0.00000 0.00648 0.00652 -1.00487 D35 -3.12721 0.00007 0.00000 0.00618 0.00611 -3.12110 D36 1.11817 0.00004 0.00000 0.00675 0.00674 1.12491 D37 -2.95857 0.00000 0.00000 0.00501 0.00518 -2.95340 D38 1.20879 0.00002 0.00000 0.00471 0.00476 1.21356 D39 -0.82901 -0.00001 0.00000 0.00528 0.00540 -0.82362 D40 -0.00578 0.00001 0.00000 0.01289 0.01289 0.00711 D41 -2.95393 -0.00003 0.00000 0.00982 0.00981 -2.94412 D42 2.94568 0.00005 0.00000 0.01001 0.01002 2.95570 D43 -0.00247 0.00001 0.00000 0.00694 0.00694 0.00447 D44 1.13189 0.00000 0.00000 0.00995 0.00997 1.14186 D45 -0.61129 -0.00004 0.00000 -0.01315 -0.01311 -0.62440 D46 2.94281 0.00005 0.00000 0.01906 0.01904 2.96186 D47 -1.81806 -0.00004 0.00000 0.01268 0.01269 -1.80537 D48 2.72195 -0.00008 0.00000 -0.01042 -0.01039 2.71155 D49 -0.00714 0.00001 0.00000 0.02179 0.02176 0.01462 D50 -1.13992 0.00002 0.00000 0.00838 0.00837 -1.13156 D51 0.62716 0.00002 0.00000 -0.01601 -0.01606 0.61110 D52 -2.95748 -0.00001 0.00000 0.01494 0.01496 -2.94253 D53 1.80683 0.00006 0.00000 0.01128 0.01128 1.81812 D54 -2.70927 0.00006 0.00000 -0.01311 -0.01314 -2.72241 D55 -0.01073 0.00003 0.00000 0.01785 0.01787 0.00714 D56 1.18824 -0.00003 0.00000 -0.00530 -0.00528 1.18296 D57 -2.99172 -0.00001 0.00000 -0.00456 -0.00456 -2.99628 D58 -0.98677 -0.00002 0.00000 -0.00541 -0.00541 -0.99218 D59 -0.60230 -0.00003 0.00000 0.02103 0.02108 -0.58123 D60 1.50092 -0.00002 0.00000 0.02178 0.02180 1.52272 D61 -2.77731 -0.00002 0.00000 0.02093 0.02095 -2.75636 D62 2.96296 0.00001 0.00000 -0.00899 -0.00897 2.95398 D63 -1.21700 0.00002 0.00000 -0.00825 -0.00825 -1.22526 D64 0.78795 0.00002 0.00000 -0.00910 -0.00911 0.77884 D65 0.01512 -0.00002 0.00000 -0.02189 -0.02188 -0.00676 D66 2.10433 0.00000 0.00000 -0.02264 -0.02265 2.08168 D67 -2.16550 0.00000 0.00000 -0.02198 -0.02199 -2.18749 D68 -2.07203 -0.00003 0.00000 -0.02300 -0.02299 -2.09502 D69 0.01718 -0.00001 0.00000 -0.02375 -0.02375 -0.00657 D70 2.03053 -0.00002 0.00000 -0.02309 -0.02309 2.00744 D71 2.19685 -0.00003 0.00000 -0.02212 -0.02210 2.17475 D72 -1.99712 -0.00001 0.00000 -0.02287 -0.02287 -2.01999 D73 0.01623 -0.00001 0.00000 -0.02221 -0.02221 -0.00598 D74 -1.18919 0.00001 0.00000 -0.00588 -0.00591 -1.19509 D75 0.57608 0.00006 0.00000 0.01836 0.01832 0.59440 D76 -2.95957 -0.00004 0.00000 -0.01277 -0.01279 -2.97236 D77 2.98952 0.00000 0.00000 -0.00560 -0.00561 2.98391 D78 -1.52840 0.00005 0.00000 0.01863 0.01862 -1.50978 D79 1.21914 -0.00005 0.00000 -0.01250 -0.01249 1.20664 D80 0.98534 0.00000 0.00000 -0.00616 -0.00616 0.97917 D81 2.75060 0.00004 0.00000 0.01807 0.01806 2.76867 D82 -0.78505 -0.00005 0.00000 -0.01305 -0.01305 -0.79809 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.047265 0.001800 NO RMS Displacement 0.011910 0.001200 NO Predicted change in Energy=-1.499902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622627 0.701379 -0.944388 2 8 0 -1.741318 1.174941 -0.222111 3 6 0 -2.396981 0.016849 0.359239 4 6 0 -0.635935 -0.698423 -0.943061 5 1 0 -2.222507 0.018865 1.443115 6 1 0 -3.445061 0.020436 0.034585 7 8 0 -1.752201 -1.153874 -0.212971 8 1 0 -0.314356 -1.420273 -1.668179 9 1 0 -0.307609 1.408682 -1.688921 10 6 0 0.620582 0.706179 1.442865 11 6 0 0.623783 -0.701218 1.455091 12 6 0 1.005496 -1.363883 0.297534 13 6 0 2.080103 -0.783627 -0.589408 14 6 0 2.076731 0.758769 -0.602723 15 6 0 0.992071 1.349077 0.268081 16 1 0 0.846422 -2.436765 0.202218 17 1 0 0.169288 -1.239785 2.281716 18 1 0 0.167908 1.258376 2.260897 19 1 0 0.842516 2.423684 0.164578 20 1 0 3.052894 1.130050 -0.223303 21 1 0 2.003475 1.135333 -1.639687 22 1 0 3.060705 -1.143756 -0.209969 23 1 0 2.002349 -1.178597 -1.619262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413299 0.000000 3 C 2.305723 1.452254 0.000000 4 C 1.399867 2.291535 2.304101 0.000000 5 H 2.953915 2.083515 1.097832 2.953904 0.000000 6 H 3.064018 2.074010 1.097217 3.060023 1.865100 7 O 2.291915 2.328859 1.453877 1.409438 2.083057 8 H 2.262811 3.295826 3.242387 1.072510 3.923304 9 H 1.074171 2.064385 3.240005 2.259203 3.925312 10 C 2.691573 2.927534 3.279498 3.040458 2.924988 11 C 3.046033 3.453503 3.292648 2.708880 2.935988 12 C 2.908344 3.776327 3.672476 2.162455 3.693826 13 C 3.104191 4.309773 4.645963 2.740290 4.825722 14 C 2.721500 3.859477 4.635722 3.098032 4.818336 15 C 2.120576 2.782450 3.642639 2.882625 3.672013 16 H 3.649761 4.463281 4.069956 2.555558 4.121683 17 H 3.847465 3.968685 3.443949 3.367586 2.829864 18 H 3.347990 3.133278 3.425836 3.839345 2.814114 19 H 2.518488 2.895700 4.040432 3.627704 4.100265 20 H 3.770037 4.794422 5.592827 4.179573 5.642830 21 H 2.751030 4.004318 4.960920 3.288531 5.348747 22 H 4.184595 5.332535 5.608685 3.794851 5.656563 23 H 3.298525 4.637480 4.969675 2.765567 5.353642 6 7 8 9 10 6 H 0.000000 7 O 2.075106 0.000000 8 H 3.844004 2.063007 0.000000 9 H 3.839441 3.291196 2.829039 0.000000 10 C 4.356943 3.439722 3.882590 3.341127 0.000000 11 C 4.369681 2.938134 3.339456 3.899228 1.407453 12 C 4.668291 2.812403 2.368379 3.654773 2.396893 13 C 5.618124 3.868506 2.702313 3.422910 2.912019 14 C 5.607271 4.297771 3.405983 2.699499 2.511487 15 C 4.637667 3.745291 3.622866 2.350017 1.389762 16 H 4.948006 2.927632 2.424675 4.437979 3.386488 17 H 4.438611 3.150073 3.983486 4.796641 2.166590 18 H 4.420691 3.952947 4.779684 3.981177 1.085823 19 H 4.916891 4.435541 4.412863 2.405924 2.152463 20 H 6.597058 5.320278 4.464324 3.676773 2.978577 21 H 5.807988 4.623969 3.450257 2.327715 3.405685 22 H 6.613633 4.812918 3.686988 4.477475 3.479701 23 H 5.817833 4.009353 2.329791 3.469118 3.852049 11 12 13 14 15 11 C 0.000000 12 C 1.387360 0.000000 13 C 2.511501 1.509352 0.000000 14 C 2.911566 2.542372 1.542456 0.000000 15 C 2.397569 2.713153 2.543133 1.511043 0.000000 16 H 2.152065 1.088791 2.209413 3.517531 3.789215 17 H 1.086246 2.156762 3.478886 3.994064 3.381405 18 H 2.167291 3.381211 3.993808 3.477575 2.158422 19 H 3.387961 3.793403 3.519511 2.209973 1.089890 20 H 3.474353 3.268457 2.177732 1.111172 2.129888 21 H 3.854104 3.315851 2.188918 1.105650 2.169839 22 H 2.984435 2.128356 1.111418 2.177627 3.274446 23 H 3.402938 2.168446 1.105734 2.189126 3.312380 16 17 18 19 20 16 H 0.000000 17 H 2.493107 0.000000 18 H 4.283994 2.498248 0.000000 19 H 4.860596 4.284450 2.491504 0.000000 20 H 4.215656 4.495155 3.809312 2.590311 0.000000 21 H 4.182256 4.937897 4.312655 2.502608 1.762797 22 H 2.597079 3.818116 4.499299 4.217497 2.273859 23 H 2.497387 4.310625 4.935549 4.183746 2.895203 21 22 23 21 H 0.000000 22 H 2.890688 0.000000 23 H 2.314020 1.762793 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622394 -0.712401 -0.942619 2 8 0 1.754641 -1.161080 -0.225600 3 6 0 2.405705 0.014273 0.325491 4 6 0 0.621583 0.687237 -0.967919 5 1 0 2.244654 0.031160 1.411314 6 1 0 3.449680 0.014845 -0.012149 7 8 0 1.742121 1.167482 -0.260619 8 1 0 0.283804 1.391953 -1.702465 9 1 0 0.305366 -1.436814 -1.669642 10 6 0 -0.591136 -0.684037 1.459693 11 6 0 -0.608397 0.723237 1.445353 12 6 0 -1.011043 1.359962 0.280353 13 6 0 -2.090604 0.752366 -0.581923 14 6 0 -2.071824 -0.789895 -0.566121 15 6 0 -0.970591 -1.352803 0.302021 16 1 0 -0.863999 2.432352 0.162787 17 1 0 -0.149191 1.281891 2.255888 18 1 0 -0.122845 -1.216078 2.282279 19 1 0 -0.811481 -2.427658 0.216983 20 1 0 -3.039429 -1.163498 -0.167544 21 1 0 -2.007577 -1.185380 -1.596618 22 1 0 -3.070033 1.109963 -0.197096 23 1 0 -2.029563 1.128418 -1.619953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538190 1.0814378 0.9941781 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1433840635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.013192 0.000001 -0.005778 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.614134327708E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 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 0.000054976 -0.000065969 0.000042586 2 8 0.000102852 -0.000044962 -0.000210667 3 6 0.000025859 -0.000088159 0.000024908 4 6 0.000420387 0.000193019 0.000208794 5 1 0.000022828 0.000006622 -0.000009331 6 1 -0.000002384 -0.000001050 0.000025145 7 8 -0.000237430 0.000009768 0.000091877 8 1 0.000076952 -0.000003468 0.000013014 9 1 -0.000204724 -0.000099209 -0.000017525 10 6 0.000072206 0.000274784 -0.000121321 11 6 -0.000226337 -0.000143933 0.000063644 12 6 -0.000377462 0.000011692 -0.000491349 13 6 0.000094533 -0.000025992 0.000053840 14 6 -0.000046982 0.000065733 0.000123817 15 6 0.000153063 0.000045008 0.000118033 16 1 0.000016448 -0.000020101 0.000024662 17 1 0.000091095 -0.000033162 0.000040114 18 1 0.000071890 0.000028278 0.000040525 19 1 -0.000086091 -0.000118785 -0.000032079 20 1 -0.000006066 -0.000005609 0.000025323 21 1 0.000010948 0.000009202 0.000006868 22 1 0.000006377 0.000003011 -0.000024136 23 1 -0.000032938 0.000003284 0.000003257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491349 RMS 0.000128060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392433 RMS 0.000059031 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11411 0.00090 0.00224 0.00395 0.00471 Eigenvalues --- 0.01066 0.01231 0.01409 0.01737 0.02022 Eigenvalues --- 0.02272 0.02323 0.02444 0.02964 0.03053 Eigenvalues --- 0.03170 0.03297 0.03328 0.03895 0.04441 Eigenvalues --- 0.04498 0.04519 0.05620 0.05663 0.05829 Eigenvalues --- 0.06568 0.06679 0.06915 0.07089 0.07165 Eigenvalues --- 0.07766 0.08524 0.08909 0.09284 0.10280 Eigenvalues --- 0.10376 0.10513 0.11737 0.14524 0.19643 Eigenvalues --- 0.23709 0.24425 0.24552 0.25168 0.25222 Eigenvalues --- 0.25230 0.26252 0.26315 0.26662 0.26845 Eigenvalues --- 0.26918 0.27583 0.28325 0.31316 0.32261 Eigenvalues --- 0.32525 0.33429 0.34049 0.37781 0.42321 Eigenvalues --- 0.44340 0.49137 0.57396 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R13 R15 1 0.60044 0.58757 -0.17900 -0.15848 -0.15722 R12 D5 D7 D29 D2 1 0.15174 0.13026 -0.12789 -0.10497 0.10442 RFO step: Lambda0=2.458176300D-07 Lambda=-2.51631242D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00616383 RMS(Int)= 0.00003160 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67075 -0.00017 0.00000 -0.00343 -0.00342 2.66733 R2 2.64536 -0.00016 0.00000 -0.00090 -0.00091 2.64445 R3 2.02989 -0.00011 0.00000 -0.00175 -0.00175 2.02814 R4 4.00731 0.00011 0.00000 0.04018 0.04017 4.04747 R5 2.74436 0.00004 0.00000 0.00152 0.00151 2.74587 R6 2.07460 -0.00001 0.00000 0.00004 0.00004 2.07464 R7 2.07344 -0.00001 0.00000 -0.00012 -0.00012 2.07332 R8 2.74743 -0.00009 0.00000 -0.00146 -0.00147 2.74596 R9 2.66345 0.00020 0.00000 0.00373 0.00373 2.66719 R10 2.02675 0.00002 0.00000 0.00138 0.00138 2.02813 R11 4.08645 -0.00039 0.00000 -0.03825 -0.03826 4.04819 R12 2.65970 0.00021 0.00000 0.00068 0.00069 2.66039 R13 2.62627 -0.00013 0.00000 -0.00264 -0.00263 2.62364 R14 2.05191 0.00001 0.00000 0.00037 0.00037 2.05228 R15 2.62173 0.00011 0.00000 0.00187 0.00187 2.62360 R16 2.05271 0.00001 0.00000 -0.00040 -0.00040 2.05230 R17 2.85226 0.00000 0.00000 0.00139 0.00139 2.85366 R18 2.05752 0.00002 0.00000 0.00085 0.00085 2.05836 R19 2.91482 0.00003 0.00000 0.00016 0.00019 2.91501 R20 2.10028 0.00000 0.00000 -0.00028 -0.00028 2.10000 R21 2.08953 0.00000 0.00000 -0.00004 -0.00004 2.08950 R22 2.85546 -0.00011 0.00000 -0.00176 -0.00175 2.85371 R23 2.09981 0.00000 0.00000 0.00025 0.00025 2.10006 R24 2.08937 0.00000 0.00000 0.00003 0.00003 2.08941 R25 2.05959 -0.00010 0.00000 -0.00125 -0.00125 2.05834 A1 1.90398 0.00004 0.00000 0.00214 0.00213 1.90611 A2 1.94521 -0.00003 0.00000 0.00197 0.00191 1.94711 A3 1.78050 0.00000 0.00000 -0.00175 -0.00174 1.77876 A4 2.29412 -0.00004 0.00000 0.00539 0.00530 2.29942 A5 1.88822 -0.00006 0.00000 -0.00554 -0.00555 1.88266 A6 1.54267 0.00011 0.00000 -0.00890 -0.00886 1.53381 A7 1.86998 0.00005 0.00000 -0.00017 -0.00017 1.86982 A8 1.89864 0.00001 0.00000 -0.00117 -0.00117 1.89748 A9 1.88621 0.00000 0.00000 -0.00011 -0.00011 1.88610 A10 1.85913 -0.00003 0.00000 -0.00039 -0.00041 1.85873 A11 2.03078 0.00000 0.00000 0.00002 0.00002 2.03080 A12 1.89607 0.00002 0.00000 0.00128 0.00129 1.89736 A13 1.88579 0.00000 0.00000 0.00033 0.00033 1.88612 A14 1.90832 -0.00002 0.00000 -0.00202 -0.00204 1.90628 A15 2.30437 -0.00002 0.00000 -0.00468 -0.00477 2.29959 A16 1.87659 0.00014 0.00000 0.00580 0.00578 1.88237 A17 1.95002 0.00003 0.00000 -0.00248 -0.00254 1.94747 A18 1.77680 -0.00004 0.00000 0.00217 0.00218 1.77899 A19 1.52394 -0.00009 0.00000 0.00877 0.00881 1.53275 A20 1.87015 -0.00004 0.00000 -0.00037 -0.00037 1.86978 A21 2.05931 -0.00001 0.00000 0.00085 0.00087 2.06018 A22 2.09779 0.00001 0.00000 -0.00077 -0.00079 2.09700 A23 2.10950 0.00000 0.00000 0.00042 0.00041 2.10991 A24 2.06122 -0.00005 0.00000 -0.00092 -0.00090 2.06032 A25 2.09606 0.00005 0.00000 0.00091 0.00090 2.09697 A26 2.10975 0.00001 0.00000 0.00006 0.00005 2.10980 A27 1.69395 0.00000 0.00000 0.00811 0.00813 1.70207 A28 1.65589 0.00003 0.00000 0.00596 0.00597 1.66186 A29 1.71339 0.00001 0.00000 -0.00090 -0.00091 1.71249 A30 2.09735 -0.00004 0.00000 -0.00244 -0.00251 2.09484 A31 2.09845 0.00000 0.00000 -0.00193 -0.00195 2.09650 A32 2.01684 0.00002 0.00000 -0.00092 -0.00093 2.01590 A33 1.96919 -0.00002 0.00000 -0.00031 -0.00029 1.96890 A34 1.87861 0.00003 0.00000 0.00037 0.00036 1.87897 A35 1.93898 -0.00002 0.00000 -0.00021 -0.00022 1.93876 A36 1.90592 0.00001 0.00000 0.00017 0.00016 1.90609 A37 1.92730 0.00000 0.00000 -0.00018 -0.00018 1.92712 A38 1.83825 0.00000 0.00000 0.00022 0.00022 1.83847 A39 1.96843 0.00005 0.00000 0.00035 0.00037 1.96881 A40 1.90631 0.00003 0.00000 -0.00029 -0.00030 1.90601 A41 1.92710 -0.00005 0.00000 0.00008 0.00008 1.92718 A42 1.87894 -0.00003 0.00000 -0.00039 -0.00040 1.87854 A43 1.93894 -0.00001 0.00000 0.00021 0.00020 1.93914 A44 1.83864 0.00001 0.00000 -0.00002 -0.00001 1.83863 A45 1.70973 0.00000 0.00000 -0.00728 -0.00726 1.70247 A46 1.66871 -0.00003 0.00000 -0.00596 -0.00595 1.66276 A47 1.71365 0.00002 0.00000 -0.00143 -0.00143 1.71222 A48 2.09244 0.00002 0.00000 0.00185 0.00179 2.09423 A49 2.09406 -0.00002 0.00000 0.00251 0.00248 2.09653 A50 2.01413 0.00001 0.00000 0.00196 0.00193 2.01606 D1 0.10043 0.00002 0.00000 -0.00358 -0.00358 0.09684 D2 2.76533 -0.00004 0.00000 0.01270 0.01268 2.77801 D3 -1.89429 0.00007 0.00000 0.00266 0.00268 -1.89161 D4 -0.00896 0.00001 0.00000 0.00841 0.00840 -0.00056 D5 2.56751 -0.00001 0.00000 -0.01197 -0.01192 2.55558 D6 -1.92468 -0.00001 0.00000 0.00401 0.00401 -1.92067 D7 -2.54442 0.00007 0.00000 -0.01068 -0.01073 -2.55515 D8 0.03205 0.00006 0.00000 -0.03106 -0.03106 0.00099 D9 1.82305 0.00005 0.00000 -0.01508 -0.01512 1.80792 D10 1.91467 0.00000 0.00000 0.00468 0.00468 1.91935 D11 -1.79204 -0.00002 0.00000 -0.01569 -0.01565 -1.80769 D12 -0.00104 -0.00002 0.00000 0.00029 0.00029 -0.00076 D13 1.00730 0.00000 0.00000 -0.00023 -0.00024 1.00706 D14 3.12414 0.00001 0.00000 -0.00111 -0.00110 3.12304 D15 -1.12195 0.00002 0.00000 -0.00062 -0.00061 -1.12256 D16 -0.99902 -0.00002 0.00000 0.00032 0.00031 -0.99870 D17 1.11782 -0.00001 0.00000 -0.00056 -0.00055 1.11728 D18 -3.12827 0.00000 0.00000 -0.00007 -0.00006 -3.12833 D19 2.95503 -0.00001 0.00000 -0.00025 -0.00028 2.95476 D20 -1.21131 0.00000 0.00000 -0.00112 -0.00114 -1.21245 D21 0.82578 0.00001 0.00000 -0.00063 -0.00065 0.82513 D22 1.89067 -0.00003 0.00000 -0.00173 -0.00173 1.88893 D23 -2.17294 -0.00003 0.00000 -0.00256 -0.00256 -2.17550 D24 -0.15021 -0.00004 0.00000 -0.00243 -0.00243 -0.15265 D25 0.14493 0.00004 0.00000 0.00739 0.00739 0.15231 D26 -1.89766 0.00004 0.00000 0.00831 0.00832 -1.88935 D27 2.16793 0.00003 0.00000 0.00722 0.00722 2.17515 D28 -0.08611 -0.00003 0.00000 -0.00984 -0.00984 -0.09595 D29 -2.78520 -0.00001 0.00000 0.00691 0.00692 -2.77828 D30 1.89542 0.00010 0.00000 -0.00305 -0.00307 1.89234 D31 1.00017 0.00001 0.00000 -0.00021 -0.00020 0.99997 D32 -1.11606 0.00005 0.00000 -0.00030 -0.00032 -1.11637 D33 3.12996 0.00002 0.00000 -0.00042 -0.00043 3.12953 D34 -1.00487 0.00000 0.00000 -0.00111 -0.00110 -1.00597 D35 -3.12110 0.00003 0.00000 -0.00120 -0.00121 -3.12232 D36 1.12491 0.00000 0.00000 -0.00132 -0.00132 1.12359 D37 -2.95340 -0.00002 0.00000 -0.00046 -0.00042 -2.95382 D38 1.21356 0.00002 0.00000 -0.00055 -0.00054 1.21302 D39 -0.82362 -0.00001 0.00000 -0.00067 -0.00065 -0.82426 D40 0.00711 0.00001 0.00000 -0.00713 -0.00713 -0.00002 D41 -2.94412 -0.00002 0.00000 -0.00741 -0.00742 -2.95154 D42 2.95570 0.00001 0.00000 -0.00422 -0.00422 2.95148 D43 0.00447 -0.00003 0.00000 -0.00451 -0.00451 -0.00004 D44 1.14186 -0.00008 0.00000 -0.00561 -0.00561 1.13625 D45 -0.62440 -0.00005 0.00000 0.00542 0.00543 -0.61897 D46 2.96186 -0.00006 0.00000 -0.01117 -0.01118 2.95068 D47 -1.80537 -0.00007 0.00000 -0.00840 -0.00840 -1.81377 D48 2.71155 -0.00004 0.00000 0.00263 0.00263 2.71419 D49 0.01462 -0.00006 0.00000 -0.01396 -0.01397 0.00065 D50 -1.13156 0.00000 0.00000 -0.00477 -0.00477 -1.13633 D51 0.61110 0.00002 0.00000 0.00666 0.00665 0.61775 D52 -2.94253 -0.00002 0.00000 -0.00829 -0.00829 -2.95081 D53 1.81812 0.00004 0.00000 -0.00438 -0.00439 1.81373 D54 -2.72241 0.00006 0.00000 0.00704 0.00704 -2.71538 D55 0.00714 0.00002 0.00000 -0.00790 -0.00790 -0.00075 D56 1.18296 -0.00003 0.00000 0.00739 0.00741 1.19037 D57 -2.99628 -0.00001 0.00000 0.00767 0.00767 -2.98860 D58 -0.99218 0.00000 0.00000 0.00803 0.00803 -0.98415 D59 -0.58123 -0.00004 0.00000 -0.00526 -0.00525 -0.58648 D60 1.52272 -0.00002 0.00000 -0.00499 -0.00499 1.51774 D61 -2.75636 -0.00001 0.00000 -0.00463 -0.00463 -2.76099 D62 2.95398 0.00000 0.00000 0.00922 0.00923 2.96321 D63 -1.22526 0.00002 0.00000 0.00950 0.00950 -1.21576 D64 0.77884 0.00003 0.00000 0.00986 0.00985 0.78870 D65 -0.00676 0.00002 0.00000 0.00436 0.00437 -0.00240 D66 2.08168 0.00003 0.00000 0.00390 0.00390 2.08558 D67 -2.18749 0.00003 0.00000 0.00376 0.00375 -2.18374 D68 -2.09502 -0.00002 0.00000 0.00398 0.00399 -2.09103 D69 -0.00657 0.00000 0.00000 0.00352 0.00352 -0.00305 D70 2.00744 0.00000 0.00000 0.00338 0.00338 2.01081 D71 2.17475 -0.00002 0.00000 0.00372 0.00372 2.17847 D72 -2.01999 -0.00001 0.00000 0.00325 0.00326 -2.01674 D73 -0.00598 -0.00001 0.00000 0.00311 0.00311 -0.00287 D74 -1.19509 0.00007 0.00000 0.00771 0.00769 -1.18740 D75 0.59440 0.00006 0.00000 -0.00407 -0.00408 0.59032 D76 -2.97236 0.00006 0.00000 0.01194 0.01193 -2.96043 D77 2.98391 0.00003 0.00000 0.00811 0.00811 2.99202 D78 -1.50978 0.00001 0.00000 -0.00366 -0.00366 -1.51345 D79 1.20664 0.00002 0.00000 0.01234 0.01234 1.21899 D80 0.97917 0.00004 0.00000 0.00825 0.00824 0.98742 D81 2.76867 0.00002 0.00000 -0.00353 -0.00353 2.76514 D82 -0.79809 0.00003 0.00000 0.01248 0.01248 -0.78561 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.021261 0.001800 NO RMS Displacement 0.006163 0.001200 NO Predicted change in Energy=-1.256047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627156 0.695392 -0.949777 2 8 0 -1.744080 1.168535 -0.228033 3 6 0 -2.395823 0.010442 0.359683 4 6 0 -0.631886 -0.703952 -0.940300 5 1 0 -2.216889 0.017398 1.442832 6 1 0 -3.445168 0.011526 0.039336 7 8 0 -1.751419 -1.159916 -0.211719 8 1 0 -0.315371 -1.424730 -1.669783 9 1 0 -0.306490 1.403937 -1.689369 10 6 0 0.623585 0.711296 1.444222 11 6 0 0.619565 -0.696488 1.453240 12 6 0 0.994245 -1.357830 0.291447 13 6 0 2.075484 -0.781226 -0.591061 14 6 0 2.081151 0.761294 -0.599556 15 6 0 1.002045 1.355382 0.273970 16 1 0 0.835748 -2.431440 0.198279 17 1 0 0.165761 -1.235343 2.279776 18 1 0 0.172873 1.263303 2.263724 19 1 0 0.849625 2.428556 0.166824 20 1 0 3.060056 1.125385 -0.219840 21 1 0 2.009268 1.141614 -1.635264 22 1 0 3.052806 -1.148384 -0.210323 23 1 0 1.997795 -1.172334 -1.622371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411488 0.000000 3 C 2.304783 1.453051 0.000000 4 C 1.399383 2.291398 2.304732 0.000000 5 H 2.951526 2.083376 1.097851 2.951593 0.000000 6 H 3.063855 2.074573 1.097155 3.063683 1.865076 7 O 2.291476 2.328520 1.453099 1.411414 2.083331 8 H 2.260649 3.293156 3.241409 1.073242 3.922228 9 H 1.073247 2.063391 3.241258 2.260571 3.922091 10 C 2.701081 2.934509 3.283937 3.043860 2.924002 11 C 3.044033 3.448450 3.284537 2.700967 2.924929 12 C 2.895738 3.761756 3.656417 2.142210 3.678086 13 C 3.100539 4.303769 4.639315 2.730896 4.816532 14 C 2.731653 3.864747 4.639743 3.102197 4.816418 15 C 2.141831 2.797878 3.655368 2.895693 3.676680 16 H 3.638022 4.449391 4.053628 2.536638 4.106618 17 H 3.845318 3.964244 3.435178 3.359689 2.819016 18 H 3.359934 3.145241 3.434127 3.844931 2.817287 19 H 2.536048 2.910477 4.051839 3.637747 4.104313 20 H 3.783284 4.804337 5.598710 4.182818 5.642540 21 H 2.760388 4.008572 4.966306 3.296177 5.347798 22 H 4.181916 5.327151 5.599584 3.782504 5.644612 23 H 3.291071 4.628766 4.963000 2.756777 5.345511 6 7 8 9 10 6 H 0.000000 7 O 2.074631 0.000000 8 H 3.844418 2.063568 0.000000 9 H 3.844285 3.293116 2.828748 0.000000 10 C 4.360979 3.447350 3.891179 3.341284 0.000000 11 C 4.361475 2.934011 3.340317 3.891703 1.407819 12 C 4.652643 2.798396 2.359237 3.639079 2.397407 13 C 5.612794 3.864258 2.700727 3.413944 2.911702 14 C 5.613425 4.304656 3.415759 2.702131 2.510783 15 C 4.651742 3.760875 3.639064 2.359941 1.388369 16 H 4.931490 2.911753 2.414166 4.424708 3.387356 17 H 4.428664 3.144648 3.983262 4.789878 2.167293 18 H 4.427761 3.962664 4.789194 3.984533 1.086018 19 H 4.929862 4.448130 4.424721 2.414932 2.152167 20 H 6.604982 5.326627 4.472016 3.683848 2.979423 21 H 5.816550 4.633173 3.462840 2.331196 3.404193 22 H 6.605406 4.804239 3.681169 4.470658 3.478081 23 H 5.812799 4.005833 2.327378 3.457078 3.852338 11 12 13 14 15 11 C 0.000000 12 C 1.388352 0.000000 13 C 2.511184 1.510089 0.000000 14 C 2.911243 2.542821 1.542554 0.000000 15 C 2.397318 2.713279 2.542763 1.510119 0.000000 16 H 2.152144 1.089239 2.209798 3.518682 3.791228 17 H 1.086032 2.157508 3.477782 3.993224 3.381492 18 H 2.167302 3.381547 3.993722 3.477342 2.157573 19 H 3.387284 3.791196 3.518497 2.209922 1.089227 20 H 3.474825 3.270373 2.177694 1.111306 2.128886 21 H 3.853408 3.315073 2.189078 1.105668 2.169187 22 H 2.981998 2.129158 1.111271 2.177725 3.272461 23 H 3.403723 2.168922 1.105714 2.189068 3.313152 16 17 18 19 20 16 H 0.000000 17 H 2.492421 0.000000 18 H 4.284459 2.498708 0.000000 19 H 4.860118 4.284437 2.492548 0.000000 20 H 4.215848 4.494226 3.810897 2.594951 0.000000 21 H 4.183987 4.937205 4.311526 2.499702 1.762908 22 H 2.593941 3.813553 4.497905 4.217908 2.273800 23 H 2.500093 4.311273 4.936030 4.181617 2.893960 21 22 23 21 H 0.000000 22 H 2.891975 0.000000 23 H 2.314013 1.762811 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622351 -0.699449 -0.955969 2 8 0 1.749227 -1.164278 -0.244363 3 6 0 2.404056 -0.000279 0.328054 4 6 0 0.622625 0.699935 -0.955689 5 1 0 2.237900 -0.000688 1.413259 6 1 0 3.449558 -0.000123 -0.004624 7 8 0 1.749158 1.164241 -0.243345 8 1 0 0.295200 1.414892 -1.686083 9 1 0 0.295320 -1.413856 -1.687086 10 6 0 -0.600081 -0.703611 1.452658 11 6 0 -0.600550 0.704208 1.452432 12 6 0 -0.991029 1.356706 0.290841 13 6 0 -2.080687 0.770874 -0.575078 14 6 0 -2.081419 -0.771679 -0.573430 15 6 0 -0.990178 -1.356573 0.291179 16 1 0 -0.837143 2.430181 0.188801 17 1 0 -0.138814 1.249925 2.270025 18 1 0 -0.137960 -1.248782 2.270379 19 1 0 -0.835527 -2.429937 0.189256 20 1 0 -3.054595 -1.136385 -0.179834 21 1 0 -2.020484 -1.158564 -1.607407 22 1 0 -3.054655 1.137409 -0.185255 23 1 0 -2.016412 1.155444 -1.609765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533829 1.0814211 0.9942892 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1416954916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006564 0.000183 0.002960 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615364062060E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9998 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 0.000002514 0.000002855 0.000010137 2 8 -0.000007074 0.000000453 0.000017491 3 6 0.000010603 -0.000000874 -0.000008475 4 6 0.000031387 -0.000004139 0.000013690 5 1 0.000001350 0.000000810 0.000000398 6 1 0.000000635 0.000000029 0.000001035 7 8 -0.000006312 0.000009440 -0.000010451 8 1 -0.000020023 0.000002329 -0.000002298 9 1 0.000026420 -0.000004148 0.000010374 10 6 -0.000036352 0.000076886 0.000011723 11 6 0.000007745 -0.000096773 0.000004644 12 6 -0.000016243 -0.000012677 -0.000016190 13 6 0.000016445 -0.000006529 -0.000001604 14 6 -0.000017229 -0.000003778 0.000012982 15 6 0.000002181 0.000025044 -0.000047507 16 1 -0.000004034 0.000006500 0.000000911 17 1 0.000011735 -0.000002918 0.000005966 18 1 0.000002968 0.000003978 0.000001916 19 1 -0.000003686 -0.000001749 -0.000006160 20 1 0.000002370 0.000002408 -0.000010122 21 1 -0.000012913 0.000000883 0.000003163 22 1 -0.000003348 0.000000837 0.000010691 23 1 0.000010860 0.000001133 -0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096773 RMS 0.000019178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087619 RMS 0.000009948 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11169 0.00067 0.00230 0.00400 0.00474 Eigenvalues --- 0.01067 0.01230 0.01400 0.01738 0.02022 Eigenvalues --- 0.02263 0.02323 0.02443 0.02964 0.03053 Eigenvalues --- 0.03167 0.03297 0.03329 0.03895 0.04430 Eigenvalues --- 0.04497 0.04518 0.05608 0.05652 0.05821 Eigenvalues --- 0.06568 0.06679 0.06918 0.07089 0.07165 Eigenvalues --- 0.07766 0.08523 0.08909 0.09284 0.10280 Eigenvalues --- 0.10376 0.10513 0.11736 0.14525 0.19650 Eigenvalues --- 0.23710 0.24426 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26252 0.26316 0.26661 0.26845 Eigenvalues --- 0.26918 0.27582 0.28326 0.31318 0.32246 Eigenvalues --- 0.32526 0.33442 0.34049 0.37773 0.42330 Eigenvalues --- 0.44335 0.49136 0.57472 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R13 R15 1 0.59878 0.59289 -0.17699 -0.15630 -0.15629 R12 D5 D7 D29 D2 1 0.15239 0.12798 -0.12725 -0.10529 0.10425 RFO step: Lambda0=3.472986433D-09 Lambda=-4.18942137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154373 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00001 0.00000 -0.00022 -0.00022 2.66711 R2 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R3 2.02814 0.00000 0.00000 -0.00006 -0.00006 2.02808 R4 4.04747 -0.00005 0.00000 0.00202 0.00202 4.04949 R5 2.74587 -0.00001 0.00000 0.00010 0.00011 2.74597 R6 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R7 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R8 2.74596 0.00000 0.00000 -0.00013 -0.00013 2.74583 R9 2.66719 -0.00001 0.00000 0.00022 0.00022 2.66741 R10 2.02813 -0.00001 0.00000 0.00005 0.00005 2.02818 R11 4.04819 0.00000 0.00000 -0.00189 -0.00189 4.04630 R12 2.66039 0.00009 0.00000 0.00020 0.00020 2.66059 R13 2.62364 0.00002 0.00000 -0.00010 -0.00010 2.62354 R14 2.05228 0.00000 0.00000 0.00002 0.00002 2.05229 R15 2.62360 0.00000 0.00000 0.00010 0.00010 2.62371 R16 2.05230 0.00000 0.00000 -0.00005 -0.00005 2.05225 R17 2.85366 0.00001 0.00000 0.00007 0.00007 2.85373 R18 2.05836 -0.00001 0.00000 0.00000 0.00000 2.05836 R19 2.91501 0.00001 0.00000 0.00001 0.00001 2.91501 R20 2.10000 0.00000 0.00000 0.00005 0.00005 2.10005 R21 2.08950 0.00000 0.00000 -0.00007 -0.00007 2.08942 R22 2.85371 -0.00001 0.00000 -0.00008 -0.00008 2.85363 R23 2.10006 0.00000 0.00000 -0.00005 -0.00005 2.10002 R24 2.08941 0.00000 0.00000 0.00007 0.00007 2.08948 R25 2.05834 0.00000 0.00000 -0.00002 -0.00002 2.05832 A1 1.90611 0.00000 0.00000 0.00021 0.00021 1.90632 A2 1.94711 0.00001 0.00000 0.00047 0.00047 1.94759 A3 1.77876 -0.00001 0.00000 0.00020 0.00020 1.77896 A4 2.29942 -0.00001 0.00000 0.00045 0.00045 2.29987 A5 1.88266 0.00002 0.00000 -0.00044 -0.00044 1.88222 A6 1.53381 -0.00002 0.00000 -0.00165 -0.00165 1.53216 A7 1.86982 -0.00001 0.00000 -0.00005 -0.00005 1.86977 A8 1.89748 0.00000 0.00000 -0.00014 -0.00014 1.89734 A9 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A10 1.85873 0.00001 0.00000 0.00001 0.00001 1.85873 A11 2.03080 0.00000 0.00000 -0.00001 -0.00001 2.03079 A12 1.89736 0.00000 0.00000 0.00014 0.00014 1.89749 A13 1.88612 0.00000 0.00000 -0.00002 -0.00001 1.88611 A14 1.90628 0.00000 0.00000 -0.00021 -0.00021 1.90606 A15 2.29959 0.00000 0.00000 -0.00036 -0.00036 2.29923 A16 1.88237 0.00000 0.00000 0.00049 0.00049 1.88285 A17 1.94747 0.00000 0.00000 -0.00036 -0.00037 1.94711 A18 1.77899 0.00000 0.00000 -0.00020 -0.00020 1.77879 A19 1.53275 0.00001 0.00000 0.00128 0.00128 1.53403 A20 1.86978 0.00000 0.00000 0.00001 0.00001 1.86979 A21 2.06018 -0.00001 0.00000 0.00015 0.00015 2.06033 A22 2.09700 0.00001 0.00000 -0.00007 -0.00007 2.09693 A23 2.10991 0.00000 0.00000 -0.00004 -0.00004 2.10987 A24 2.06032 -0.00001 0.00000 -0.00015 -0.00015 2.06017 A25 2.09697 0.00000 0.00000 0.00003 0.00003 2.09700 A26 2.10980 0.00000 0.00000 0.00012 0.00012 2.10993 A27 1.70207 0.00000 0.00000 0.00062 0.00062 1.70270 A28 1.66186 -0.00001 0.00000 0.00089 0.00089 1.66275 A29 1.71249 0.00001 0.00000 -0.00032 -0.00032 1.71217 A30 2.09484 0.00000 0.00000 -0.00061 -0.00061 2.09423 A31 2.09650 -0.00001 0.00000 -0.00002 -0.00002 2.09648 A32 2.01590 0.00000 0.00000 0.00014 0.00014 2.01604 A33 1.96890 0.00000 0.00000 -0.00005 -0.00005 1.96885 A34 1.87897 0.00000 0.00000 -0.00037 -0.00037 1.87861 A35 1.93876 0.00000 0.00000 0.00030 0.00031 1.93906 A36 1.90609 0.00001 0.00000 -0.00006 -0.00005 1.90603 A37 1.92712 -0.00001 0.00000 0.00003 0.00003 1.92715 A38 1.83847 0.00000 0.00000 0.00013 0.00013 1.83860 A39 1.96881 0.00002 0.00000 0.00013 0.00013 1.96893 A40 1.90601 0.00000 0.00000 0.00005 0.00005 1.90606 A41 1.92718 -0.00001 0.00000 -0.00006 -0.00006 1.92712 A42 1.87854 0.00000 0.00000 0.00033 0.00033 1.87887 A43 1.93914 -0.00001 0.00000 -0.00032 -0.00032 1.93882 A44 1.83863 0.00000 0.00000 -0.00012 -0.00013 1.83850 A45 1.70247 0.00000 0.00000 -0.00066 -0.00066 1.70181 A46 1.66276 -0.00001 0.00000 -0.00093 -0.00093 1.66183 A47 1.71222 0.00000 0.00000 0.00020 0.00020 1.71243 A48 2.09423 0.00000 0.00000 0.00056 0.00055 2.09479 A49 2.09653 0.00000 0.00000 0.00008 0.00008 2.09661 A50 2.01606 0.00000 0.00000 -0.00007 -0.00007 2.01600 D1 0.09684 0.00000 0.00000 -0.00093 -0.00093 0.09591 D2 2.77801 0.00000 0.00000 0.00103 0.00103 2.77904 D3 -1.89161 -0.00002 0.00000 -0.00061 -0.00060 -1.89222 D4 -0.00056 0.00000 0.00000 0.00129 0.00129 0.00073 D5 2.55558 0.00000 0.00000 -0.00075 -0.00075 2.55483 D6 -1.92067 0.00000 0.00000 0.00139 0.00139 -1.91928 D7 -2.55515 0.00000 0.00000 -0.00118 -0.00118 -2.55633 D8 0.00099 -0.00001 0.00000 -0.00323 -0.00323 -0.00223 D9 1.80792 -0.00001 0.00000 -0.00109 -0.00109 1.80684 D10 1.91935 0.00000 0.00000 0.00141 0.00141 1.92076 D11 -1.80769 0.00000 0.00000 -0.00064 -0.00064 -1.80833 D12 -0.00076 0.00000 0.00000 0.00150 0.00150 0.00075 D13 1.00706 0.00000 0.00000 -0.00110 -0.00110 1.00596 D14 3.12304 0.00000 0.00000 -0.00085 -0.00085 3.12219 D15 -1.12256 0.00000 0.00000 -0.00107 -0.00107 -1.12364 D16 -0.99870 -0.00001 0.00000 -0.00126 -0.00126 -0.99996 D17 1.11728 -0.00001 0.00000 -0.00101 -0.00101 1.11627 D18 -3.12833 -0.00001 0.00000 -0.00123 -0.00123 -3.12956 D19 2.95476 0.00000 0.00000 -0.00096 -0.00096 2.95380 D20 -1.21245 0.00000 0.00000 -0.00071 -0.00071 -1.21316 D21 0.82513 0.00000 0.00000 -0.00093 -0.00093 0.82420 D22 1.88893 0.00000 0.00000 0.00032 0.00032 1.88925 D23 -2.17550 0.00000 0.00000 0.00023 0.00023 -2.17527 D24 -0.15265 0.00000 0.00000 0.00022 0.00022 -0.15243 D25 0.15231 0.00001 0.00000 0.00055 0.00055 0.15286 D26 -1.88935 0.00000 0.00000 0.00064 0.00064 -1.88871 D27 2.17515 0.00000 0.00000 0.00057 0.00057 2.17571 D28 -0.09595 -0.00001 0.00000 -0.00113 -0.00113 -0.09708 D29 -2.77828 0.00000 0.00000 0.00048 0.00048 -2.77780 D30 1.89234 -0.00001 0.00000 -0.00076 -0.00076 1.89158 D31 0.99997 0.00001 0.00000 -0.00126 -0.00126 0.99871 D32 -1.11637 0.00001 0.00000 -0.00093 -0.00093 -1.11731 D33 3.12953 0.00000 0.00000 -0.00120 -0.00120 3.12833 D34 -1.00597 0.00001 0.00000 -0.00111 -0.00111 -1.00709 D35 -3.12232 0.00001 0.00000 -0.00079 -0.00079 -3.12311 D36 1.12359 0.00000 0.00000 -0.00106 -0.00106 1.12253 D37 -2.95382 0.00000 0.00000 -0.00100 -0.00100 -2.95482 D38 1.21302 0.00001 0.00000 -0.00068 -0.00068 1.21234 D39 -0.82426 0.00000 0.00000 -0.00095 -0.00095 -0.82521 D40 -0.00002 -0.00001 0.00000 -0.00023 -0.00023 -0.00025 D41 -2.95154 0.00000 0.00000 -0.00026 -0.00026 -2.95180 D42 2.95148 0.00000 0.00000 0.00003 0.00003 2.95151 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 1.13625 0.00000 0.00000 -0.00008 -0.00008 1.13617 D45 -0.61897 0.00001 0.00000 0.00128 0.00128 -0.61769 D46 2.95068 0.00000 0.00000 -0.00023 -0.00023 2.95045 D47 -1.81377 -0.00001 0.00000 -0.00034 -0.00034 -1.81411 D48 2.71419 0.00000 0.00000 0.00102 0.00102 2.71521 D49 0.00065 0.00000 0.00000 -0.00049 -0.00049 0.00017 D50 -1.13633 0.00001 0.00000 -0.00005 -0.00005 -1.13638 D51 0.61775 0.00001 0.00000 0.00123 0.00123 0.61898 D52 -2.95081 0.00000 0.00000 -0.00006 -0.00006 -2.95088 D53 1.81373 0.00001 0.00000 -0.00004 -0.00004 1.81369 D54 -2.71538 0.00000 0.00000 0.00124 0.00124 -2.71413 D55 -0.00075 0.00000 0.00000 -0.00005 -0.00005 -0.00080 D56 1.19037 -0.00001 0.00000 -0.00225 -0.00225 1.18812 D57 -2.98860 -0.00001 0.00000 -0.00260 -0.00260 -2.99120 D58 -0.98415 -0.00001 0.00000 -0.00249 -0.00249 -0.98664 D59 -0.58648 -0.00001 0.00000 -0.00339 -0.00339 -0.58987 D60 1.51774 0.00000 0.00000 -0.00374 -0.00374 1.51400 D61 -2.76099 0.00000 0.00000 -0.00363 -0.00363 -2.76463 D62 2.96321 -0.00001 0.00000 -0.00213 -0.00213 2.96108 D63 -1.21576 0.00000 0.00000 -0.00248 -0.00248 -1.21824 D64 0.78870 0.00000 0.00000 -0.00237 -0.00237 0.78633 D65 -0.00240 0.00000 0.00000 0.00419 0.00419 0.00179 D66 2.08558 0.00001 0.00000 0.00471 0.00471 2.09030 D67 -2.18374 0.00001 0.00000 0.00456 0.00456 -2.17918 D68 -2.09103 0.00000 0.00000 0.00472 0.00472 -2.08631 D69 -0.00305 0.00001 0.00000 0.00524 0.00524 0.00219 D70 2.01081 0.00001 0.00000 0.00509 0.00509 2.01590 D71 2.17847 0.00000 0.00000 0.00458 0.00458 2.18305 D72 -2.01674 0.00001 0.00000 0.00510 0.00510 -2.01163 D73 -0.00287 0.00001 0.00000 0.00494 0.00494 0.00207 D74 -1.18740 0.00000 0.00000 -0.00220 -0.00220 -1.18960 D75 0.59032 0.00000 0.00000 -0.00342 -0.00342 0.58690 D76 -2.96043 0.00001 0.00000 -0.00195 -0.00195 -2.96238 D77 2.99202 0.00000 0.00000 -0.00256 -0.00256 2.98945 D78 -1.51345 -0.00001 0.00000 -0.00378 -0.00378 -1.51723 D79 1.21899 0.00000 0.00000 -0.00231 -0.00231 1.21668 D80 0.98742 0.00000 0.00000 -0.00243 -0.00243 0.98498 D81 2.76514 0.00000 0.00000 -0.00365 -0.00365 2.76149 D82 -0.78561 0.00000 0.00000 -0.00218 -0.00218 -0.78779 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.001544 0.001200 NO Predicted change in Energy=-2.077294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627620 0.696047 -0.949402 2 8 0 -1.744210 1.168293 -0.226783 3 6 0 -2.395780 0.009408 0.359699 4 6 0 -0.631470 -0.703302 -0.940788 5 1 0 -2.216695 0.015303 1.442834 6 1 0 -3.445170 0.010743 0.039504 7 8 0 -1.751377 -1.160174 -0.213122 8 1 0 -0.315401 -1.423160 -1.671407 9 1 0 -0.306177 1.405590 -1.687651 10 6 0 0.624054 0.711578 1.444307 11 6 0 0.618987 -0.696309 1.453110 12 6 0 0.993118 -1.357593 0.291042 13 6 0 2.075912 -0.781574 -0.590005 14 6 0 2.080661 0.760940 -0.600567 15 6 0 1.003116 1.355723 0.274342 16 1 0 0.833909 -2.431074 0.197611 17 1 0 0.164895 -1.234967 2.279581 18 1 0 0.173827 1.263735 2.263985 19 1 0 0.851301 2.428985 0.167326 20 1 0 3.060303 1.126143 -0.223905 21 1 0 2.006013 1.139790 -1.636659 22 1 0 3.052492 -1.147570 -0.206183 23 1 0 2.001036 -1.174137 -1.620931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411371 0.000000 3 C 2.304693 1.453106 0.000000 4 C 1.399381 2.291476 2.304780 0.000000 5 H 2.951502 2.083326 1.097856 2.951437 0.000000 6 H 3.063685 2.074631 1.097154 3.063942 1.865076 7 O 2.291396 2.328517 1.453031 1.411531 2.083376 8 H 2.260489 3.293032 3.241236 1.073266 3.922064 9 H 1.073214 2.063585 3.241513 2.260762 3.922106 10 C 2.701253 2.934247 3.284633 3.044158 2.924835 11 C 3.043805 3.447243 3.283657 2.700822 2.923626 12 C 2.895329 3.760480 3.654864 2.141212 3.676189 13 C 3.101873 4.304329 4.639355 2.731133 4.816007 14 C 2.731424 3.864620 4.639551 3.100872 4.816506 15 C 2.142900 2.798939 3.656822 2.896203 3.678218 16 H 3.637388 4.447724 4.051310 2.535445 4.103843 17 H 3.844896 3.962600 3.433871 3.359708 2.816965 18 H 3.360125 3.145140 3.435480 3.845557 2.819126 19 H 2.537196 2.912275 4.053997 3.638371 4.106748 20 H 3.783133 4.804699 5.599690 4.182101 5.644350 21 H 2.757762 4.006587 4.963768 3.292042 5.345934 22 H 4.182646 5.326538 5.598436 3.782670 5.642328 23 H 3.295204 4.632223 4.965446 2.759414 5.347025 6 7 8 9 10 6 H 0.000000 7 O 2.074560 0.000000 8 H 3.844313 2.063440 0.000000 9 H 3.844729 3.293324 2.828811 0.000000 10 C 4.361563 3.448651 3.891960 3.340081 0.000000 11 C 4.360685 2.934301 3.341258 3.890795 1.407924 12 C 4.651238 2.797393 2.359604 3.638485 2.397436 13 C 5.613056 3.864391 2.701748 3.415093 2.911326 14 C 5.613136 4.304103 3.414397 2.700799 2.511105 15 C 4.653103 3.762258 3.639590 2.359269 1.388318 16 H 4.929299 2.909913 2.414547 4.424251 3.387411 17 H 4.427449 3.145037 3.984521 4.788880 2.167383 18 H 4.428933 3.964569 4.790205 3.983209 1.086027 19 H 4.931926 4.449801 4.425060 2.414131 2.152163 20 H 6.605655 5.327252 4.470971 3.681552 2.981627 21 H 5.813748 4.629716 3.458162 2.327976 3.403752 22 H 6.604670 4.803891 3.683143 4.471469 3.475321 23 H 5.815680 4.007832 2.330331 3.461600 3.853269 11 12 13 14 15 11 C 0.000000 12 C 1.388407 0.000000 13 C 2.510821 1.510127 0.000000 14 C 2.911641 2.542813 1.542558 0.000000 15 C 2.397474 2.713386 2.542838 1.510078 0.000000 16 H 2.152180 1.089237 2.209923 3.518584 3.791352 17 H 1.086004 2.157609 3.477366 3.993627 3.381608 18 H 2.167362 3.381583 3.993304 3.477711 2.157513 19 H 3.387429 3.791252 3.518652 2.209833 1.089216 20 H 3.477604 3.272212 2.177714 1.111281 2.129078 21 H 3.852502 3.313444 2.189066 1.105706 2.168953 22 H 2.979738 2.128935 1.111298 2.177707 3.270676 23 H 3.404130 2.169146 1.105676 2.189065 3.314829 16 17 18 19 20 16 H 0.000000 17 H 2.492559 0.000000 18 H 4.284534 2.498767 0.000000 19 H 4.860185 4.284544 2.492540 0.000000 20 H 4.217617 4.497295 3.813170 2.594253 0.000000 21 H 4.182038 4.936205 4.311298 2.499950 1.762835 22 H 2.594714 3.811151 4.494757 4.216219 2.273796 23 H 2.499833 4.311508 4.937052 4.183568 2.892234 21 22 23 21 H 0.000000 22 H 2.893683 0.000000 23 H 2.313986 1.762889 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622600 -0.699386 -0.956231 2 8 0 1.748999 -1.164334 -0.244179 3 6 0 2.403983 -0.000295 0.328119 4 6 0 0.622411 0.699995 -0.955470 5 1 0 2.237658 -0.000627 1.413303 6 1 0 3.449537 -0.000392 -0.004391 7 8 0 1.749435 1.164183 -0.243595 8 1 0 0.295649 1.414822 -1.686325 9 1 0 0.294604 -1.413989 -1.686675 10 6 0 -0.600805 -0.705099 1.452092 11 6 0 -0.599800 0.702824 1.452979 12 6 0 -0.989517 1.356489 0.291723 13 6 0 -2.080881 0.772402 -0.573293 14 6 0 -2.081190 -0.770154 -0.575191 15 6 0 -0.991683 -1.356896 0.290282 16 1 0 -0.834595 2.429884 0.190436 17 1 0 -0.137623 1.247425 2.271030 18 1 0 -0.139344 -1.251341 2.269483 19 1 0 -0.837960 -2.430298 0.187477 20 1 0 -3.055252 -1.136069 -0.184994 21 1 0 -2.017603 -1.154597 -1.609960 22 1 0 -3.053962 1.137721 -0.180052 23 1 0 -2.019288 1.159386 -1.607202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533328 1.0814306 0.9942875 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1410672728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 0.000002 0.000150 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615371058484E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9998 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 0.000020700 -0.000019651 0.000010831 2 8 0.000006696 -0.000004812 -0.000012315 3 6 0.000002100 -0.000002261 -0.000003441 4 6 -0.000017768 0.000032202 -0.000010297 5 1 0.000000416 -0.000000623 -0.000000196 6 1 0.000000207 0.000000219 0.000000348 7 8 -0.000005790 -0.000000191 0.000011498 8 1 0.000018260 0.000000476 0.000009004 9 1 -0.000024549 -0.000006247 -0.000006249 10 6 0.000018817 0.000030288 -0.000015127 11 6 -0.000012965 -0.000018755 -0.000011276 12 6 0.000005128 -0.000000837 0.000003929 13 6 -0.000007641 0.000002236 0.000004650 14 6 0.000004173 0.000005865 0.000002167 15 6 -0.000007088 -0.000010307 0.000016181 16 1 -0.000001668 0.000000432 -0.000003304 17 1 -0.000000128 -0.000001520 -0.000000632 18 1 0.000002713 0.000000375 0.000001234 19 1 -0.000000361 -0.000005064 0.000002976 20 1 -0.000002238 0.000000246 0.000005935 21 1 0.000006117 -0.000000691 -0.000001350 22 1 0.000001653 -0.000000690 -0.000005835 23 1 -0.000006783 -0.000000688 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032202 RMS 0.000009977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023125 RMS 0.000004617 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11153 0.00102 0.00235 0.00401 0.00467 Eigenvalues --- 0.01068 0.01229 0.01390 0.01735 0.02021 Eigenvalues --- 0.02256 0.02323 0.02441 0.02964 0.03053 Eigenvalues --- 0.03166 0.03297 0.03328 0.03895 0.04431 Eigenvalues --- 0.04496 0.04519 0.05610 0.05634 0.05820 Eigenvalues --- 0.06568 0.06678 0.06918 0.07089 0.07165 Eigenvalues --- 0.07764 0.08523 0.08909 0.09284 0.10280 Eigenvalues --- 0.10376 0.10512 0.11735 0.14525 0.19653 Eigenvalues --- 0.23710 0.24425 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26252 0.26316 0.26660 0.26845 Eigenvalues --- 0.26917 0.27581 0.28326 0.31318 0.32232 Eigenvalues --- 0.32526 0.33466 0.34048 0.37771 0.42358 Eigenvalues --- 0.44328 0.49140 0.57459 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R15 R13 1 0.59925 0.59312 -0.17661 -0.15637 -0.15605 R12 D7 D5 D29 D2 1 0.15213 -0.12721 0.12661 -0.10487 0.10476 RFO step: Lambda0=1.303431647D-09 Lambda=-1.30701563D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067596 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 -0.00001 0.00000 0.00015 0.00015 2.66726 R2 2.64445 -0.00002 0.00000 -0.00005 -0.00005 2.64440 R3 2.02808 -0.00001 0.00000 0.00004 0.00004 2.02812 R4 4.04949 0.00001 0.00000 -0.00157 -0.00157 4.04793 R5 2.74597 0.00000 0.00000 -0.00008 -0.00008 2.74590 R6 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R7 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R8 2.74583 -0.00001 0.00000 0.00006 0.00006 2.74589 R9 2.66741 0.00001 0.00000 -0.00014 -0.00014 2.66727 R10 2.02818 0.00000 0.00000 -0.00005 -0.00005 2.02812 R11 4.04630 -0.00001 0.00000 0.00147 0.00147 4.04777 R12 2.66059 0.00002 0.00000 0.00002 0.00002 2.66061 R13 2.62354 -0.00002 0.00000 0.00005 0.00005 2.62360 R14 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R15 2.62371 -0.00001 0.00000 -0.00010 -0.00010 2.62361 R16 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R17 2.85373 -0.00001 0.00000 -0.00005 -0.00005 2.85368 R18 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05834 R19 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R20 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R21 2.08942 0.00000 0.00000 0.00003 0.00003 2.08945 R22 2.85363 0.00000 0.00000 0.00004 0.00004 2.85367 R23 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R24 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 R25 2.05832 -0.00001 0.00000 0.00001 0.00001 2.05833 A1 1.90632 0.00000 0.00000 -0.00012 -0.00012 1.90620 A2 1.94759 0.00000 0.00000 -0.00025 -0.00025 1.94734 A3 1.77896 0.00000 0.00000 -0.00010 -0.00010 1.77886 A4 2.29987 0.00000 0.00000 -0.00032 -0.00032 2.29956 A5 1.88222 0.00000 0.00000 0.00031 0.00031 1.88253 A6 1.53216 0.00001 0.00000 0.00093 0.00093 1.53309 A7 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A8 1.89734 0.00000 0.00000 0.00007 0.00007 1.89741 A9 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A10 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A11 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A12 1.89749 0.00000 0.00000 -0.00008 -0.00008 1.89742 A13 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A14 1.90606 0.00000 0.00000 0.00013 0.00013 1.90619 A15 2.29923 0.00000 0.00000 0.00029 0.00029 2.29952 A16 1.88285 0.00001 0.00000 -0.00030 -0.00030 1.88256 A17 1.94711 0.00000 0.00000 0.00021 0.00021 1.94731 A18 1.77879 -0.00001 0.00000 0.00008 0.00008 1.77887 A19 1.53403 -0.00001 0.00000 -0.00084 -0.00084 1.53319 A20 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86978 A21 2.06033 0.00000 0.00000 -0.00008 -0.00008 2.06025 A22 2.09693 0.00000 0.00000 0.00003 0.00003 2.09696 A23 2.10987 0.00000 0.00000 0.00004 0.00004 2.10991 A24 2.06017 0.00000 0.00000 0.00008 0.00008 2.06025 A25 2.09700 0.00000 0.00000 -0.00003 -0.00003 2.09696 A26 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10990 A27 1.70270 0.00000 0.00000 -0.00041 -0.00041 1.70229 A28 1.66275 0.00000 0.00000 -0.00045 -0.00045 1.66230 A29 1.71217 0.00000 0.00000 0.00011 0.00011 1.71228 A30 2.09423 0.00000 0.00000 0.00027 0.00027 2.09449 A31 2.09648 0.00000 0.00000 0.00007 0.00007 2.09655 A32 2.01604 0.00000 0.00000 -0.00002 -0.00002 2.01602 A33 1.96885 0.00000 0.00000 0.00003 0.00003 1.96889 A34 1.87861 0.00000 0.00000 0.00013 0.00013 1.87874 A35 1.93906 0.00000 0.00000 -0.00012 -0.00012 1.93894 A36 1.90603 0.00000 0.00000 0.00002 0.00002 1.90605 A37 1.92715 0.00000 0.00000 -0.00002 -0.00002 1.92713 A38 1.83860 0.00000 0.00000 -0.00005 -0.00005 1.83855 A39 1.96893 0.00000 0.00000 -0.00004 -0.00004 1.96889 A40 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A41 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A42 1.87887 0.00000 0.00000 -0.00013 -0.00013 1.87874 A43 1.93882 0.00000 0.00000 0.00012 0.00012 1.93894 A44 1.83850 0.00000 0.00000 0.00005 0.00005 1.83855 A45 1.70181 0.00000 0.00000 0.00043 0.00043 1.70225 A46 1.66183 0.00000 0.00000 0.00046 0.00046 1.66229 A47 1.71243 0.00000 0.00000 -0.00015 -0.00015 1.71228 A48 2.09479 0.00000 0.00000 -0.00029 -0.00029 2.09450 A49 2.09661 0.00000 0.00000 -0.00005 -0.00005 2.09656 A50 2.01600 0.00000 0.00000 0.00003 0.00003 2.01603 D1 0.09591 0.00000 0.00000 0.00056 0.00056 0.09647 D2 2.77904 0.00000 0.00000 -0.00063 -0.00063 2.77841 D3 -1.89222 0.00001 0.00000 0.00030 0.00030 -1.89192 D4 0.00073 0.00000 0.00000 -0.00071 -0.00071 0.00003 D5 2.55483 0.00000 0.00000 0.00064 0.00064 2.55547 D6 -1.91928 0.00000 0.00000 -0.00072 -0.00072 -1.92000 D7 -2.55633 0.00001 0.00000 0.00077 0.00076 -2.55557 D8 -0.00223 0.00001 0.00000 0.00211 0.00211 -0.00012 D9 1.80684 0.00001 0.00000 0.00076 0.00076 1.80759 D10 1.92076 0.00000 0.00000 -0.00072 -0.00072 1.92004 D11 -1.80833 0.00000 0.00000 0.00062 0.00062 -1.80770 D12 0.00075 0.00000 0.00000 -0.00073 -0.00073 0.00002 D13 1.00596 0.00000 0.00000 0.00056 0.00056 1.00652 D14 3.12219 0.00000 0.00000 0.00045 0.00045 3.12264 D15 -1.12364 0.00000 0.00000 0.00055 0.00055 -1.12309 D16 -0.99996 0.00000 0.00000 0.00062 0.00062 -0.99935 D17 1.11627 0.00000 0.00000 0.00050 0.00050 1.11677 D18 -3.12956 0.00000 0.00000 0.00060 0.00060 -3.12896 D19 2.95380 0.00000 0.00000 0.00050 0.00050 2.95430 D20 -1.21316 0.00000 0.00000 0.00039 0.00039 -1.21277 D21 0.82420 0.00000 0.00000 0.00048 0.00048 0.82469 D22 1.88925 0.00000 0.00000 -0.00026 -0.00026 1.88899 D23 -2.17527 0.00000 0.00000 -0.00021 -0.00021 -2.17548 D24 -0.15243 0.00000 0.00000 -0.00021 -0.00021 -0.15263 D25 0.15286 0.00000 0.00000 -0.00022 -0.00022 0.15265 D26 -1.88871 0.00000 0.00000 -0.00026 -0.00026 -1.88897 D27 2.17571 0.00000 0.00000 -0.00021 -0.00021 2.17550 D28 -0.09708 0.00000 0.00000 0.00057 0.00057 -0.09652 D29 -2.77780 0.00000 0.00000 -0.00053 -0.00053 -2.77833 D30 1.89158 0.00001 0.00000 0.00032 0.00032 1.89190 D31 0.99871 0.00000 0.00000 0.00060 0.00060 0.99932 D32 -1.11731 0.00000 0.00000 0.00050 0.00050 -1.11680 D33 3.12833 0.00000 0.00000 0.00060 0.00060 3.12893 D34 -1.00709 0.00000 0.00000 0.00054 0.00054 -1.00655 D35 -3.12311 0.00000 0.00000 0.00043 0.00043 -3.12267 D36 1.12253 0.00000 0.00000 0.00053 0.00053 1.12306 D37 -2.95482 0.00000 0.00000 0.00050 0.00050 -2.95432 D38 1.21234 0.00000 0.00000 0.00040 0.00040 1.21274 D39 -0.82521 0.00000 0.00000 0.00049 0.00049 -0.82471 D40 -0.00025 0.00000 0.00000 0.00022 0.00022 -0.00002 D41 -2.95180 0.00000 0.00000 0.00011 0.00011 -2.95169 D42 2.95151 0.00000 0.00000 0.00014 0.00014 2.95165 D43 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D44 1.13617 0.00000 0.00000 0.00009 0.00009 1.13626 D45 -0.61769 0.00000 0.00000 -0.00066 -0.00066 -0.61835 D46 2.95045 0.00000 0.00000 0.00017 0.00017 2.95062 D47 -1.81411 0.00000 0.00000 0.00017 0.00017 -1.81394 D48 2.71521 0.00000 0.00000 -0.00058 -0.00058 2.71464 D49 0.00017 0.00000 0.00000 0.00025 0.00025 0.00042 D50 -1.13638 0.00000 0.00000 0.00012 0.00012 -1.13626 D51 0.61898 0.00000 0.00000 -0.00060 -0.00060 0.61838 D52 -2.95088 0.00000 0.00000 0.00023 0.00023 -2.95065 D53 1.81369 0.00000 0.00000 0.00024 0.00024 1.81393 D54 -2.71413 0.00000 0.00000 -0.00048 -0.00048 -2.71461 D55 -0.00080 0.00000 0.00000 0.00035 0.00035 -0.00046 D56 1.18812 0.00000 0.00000 0.00076 0.00076 1.18888 D57 -2.99120 0.00000 0.00000 0.00090 0.00090 -2.99030 D58 -0.98664 0.00000 0.00000 0.00085 0.00085 -0.98578 D59 -0.58987 0.00000 0.00000 0.00146 0.00146 -0.58841 D60 1.51400 0.00000 0.00000 0.00160 0.00160 1.51559 D61 -2.76463 0.00000 0.00000 0.00155 0.00155 -2.76307 D62 2.96108 0.00000 0.00000 0.00065 0.00065 2.96173 D63 -1.21824 0.00000 0.00000 0.00079 0.00079 -1.21744 D64 0.78633 0.00000 0.00000 0.00075 0.00075 0.78707 D65 0.00179 0.00000 0.00000 -0.00180 -0.00180 -0.00001 D66 2.09030 0.00000 0.00000 -0.00200 -0.00200 2.08830 D67 -2.17918 0.00000 0.00000 -0.00194 -0.00194 -2.18112 D68 -2.08631 0.00000 0.00000 -0.00201 -0.00201 -2.08832 D69 0.00219 0.00000 0.00000 -0.00221 -0.00221 -0.00001 D70 2.01590 0.00000 0.00000 -0.00214 -0.00214 2.01376 D71 2.18305 0.00000 0.00000 -0.00195 -0.00195 2.18110 D72 -2.01163 0.00000 0.00000 -0.00215 -0.00215 -2.01378 D73 0.00207 0.00000 0.00000 -0.00209 -0.00209 -0.00001 D74 -1.18960 0.00000 0.00000 0.00078 0.00078 -1.18882 D75 0.58690 0.00000 0.00000 0.00151 0.00151 0.58842 D76 -2.96238 0.00000 0.00000 0.00071 0.00071 -2.96167 D77 2.98945 0.00000 0.00000 0.00091 0.00091 2.99036 D78 -1.51723 0.00000 0.00000 0.00164 0.00164 -1.51559 D79 1.21668 0.00000 0.00000 0.00083 0.00083 1.21751 D80 0.98498 0.00000 0.00000 0.00086 0.00086 0.98585 D81 2.76149 0.00000 0.00000 0.00159 0.00159 2.76308 D82 -0.78779 0.00000 0.00000 0.00078 0.00078 -0.78701 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003210 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-6.469820D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627321 0.695838 -0.949526 2 8 0 -1.744090 1.168540 -0.227325 3 6 0 -2.395769 0.010037 0.359691 4 6 0 -0.631739 -0.703482 -0.940650 5 1 0 -2.216686 0.016332 1.442825 6 1 0 -3.445158 0.011335 0.039496 7 8 0 -1.751470 -1.159912 -0.212579 8 1 0 -0.315323 -1.423817 -1.670606 9 1 0 -0.306311 1.404871 -1.688484 10 6 0 0.623766 0.711351 1.444240 11 6 0 0.619285 -0.696548 1.453162 12 6 0 0.993770 -1.357842 0.291279 13 6 0 2.075821 -0.781456 -0.590396 14 6 0 2.080749 0.761066 -0.600155 15 6 0 1.002434 1.355469 0.274099 16 1 0 0.834827 -2.431350 0.197854 17 1 0 0.165423 -1.235300 2.279712 18 1 0 0.173363 1.263413 2.263872 19 1 0 0.850309 2.428690 0.167047 20 1 0 3.060019 1.125960 -0.222206 21 1 0 2.007237 1.140467 -1.636111 22 1 0 3.052758 -1.147791 -0.207833 23 1 0 1.999831 -1.173455 -1.621471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411452 0.000000 3 C 2.304730 1.453066 0.000000 4 C 1.399354 2.291424 2.304734 0.000000 5 H 2.951467 2.083347 1.097857 2.951465 0.000000 6 H 3.063808 2.074596 1.097153 3.063818 1.865074 7 O 2.291420 2.328511 1.453064 1.411458 2.083348 8 H 2.260583 3.293138 3.241343 1.073237 3.922074 9 H 1.073235 2.063503 3.241360 2.260599 3.922074 10 C 2.701033 2.934262 3.284155 3.043969 2.924247 11 C 3.043957 3.447917 3.284126 2.701008 2.924215 12 C 2.895709 3.761307 3.655782 2.141988 3.677151 13 C 3.101346 4.304187 4.639422 2.731234 4.816230 14 C 2.731292 3.864510 4.639457 3.101359 4.816259 15 C 2.142072 2.798171 3.655857 2.895757 3.677219 16 H 3.637809 4.448685 4.052568 2.536244 4.105220 17 H 3.845220 3.963575 3.434683 3.359916 2.818050 18 H 3.359935 3.145106 3.434719 3.845234 2.818096 19 H 2.536317 2.911085 4.052655 3.637851 4.105307 20 H 3.782919 4.804301 5.599063 4.182355 5.643335 21 H 2.758620 4.007234 4.964630 3.293631 5.346499 22 H 4.182350 5.326868 5.599026 3.782849 5.643306 23 H 3.293584 4.630932 4.964570 2.758542 5.346450 6 7 8 9 10 6 H 0.000000 7 O 2.074594 0.000000 8 H 3.844474 2.063494 0.000000 9 H 3.844505 3.293157 2.828759 0.000000 10 C 4.361132 3.447959 3.891414 3.340655 0.000000 11 C 4.361106 2.934259 3.340710 3.891353 1.407934 12 C 4.652109 2.798104 2.359464 3.638990 2.397453 13 C 5.613064 3.864470 2.701306 3.414729 2.911474 14 C 5.613101 4.304215 3.414783 2.701296 2.510941 15 C 4.652183 3.761380 3.639065 2.359446 1.388347 16 H 4.930523 2.911003 2.414355 4.424596 3.387417 17 H 4.428201 3.145104 3.983927 4.789532 2.167381 18 H 4.428233 3.963621 4.789587 3.983869 1.086016 19 H 4.930610 4.448756 4.424645 2.414326 2.152162 20 H 6.605166 5.326887 4.471260 3.682383 2.980650 21 H 5.814741 4.630989 3.459917 2.329197 3.403923 22 H 6.605124 4.804245 3.682372 4.471214 3.476458 23 H 5.814675 4.007171 2.329171 3.459848 3.852873 11 12 13 14 15 11 C 0.000000 12 C 1.388352 0.000000 13 C 2.510943 1.510101 0.000000 14 C 2.911465 2.542823 1.542560 0.000000 15 C 2.397450 2.713378 2.542824 1.510099 0.000000 16 H 2.152160 1.089225 2.209877 3.518616 3.791292 17 H 1.086016 2.157555 3.477516 3.993443 3.381591 18 H 2.167382 3.381592 3.993454 3.477517 2.157551 19 H 3.387415 3.791284 3.518613 2.209876 1.089223 20 H 3.476432 3.271441 2.177715 1.111289 2.129003 21 H 3.852874 3.314135 2.189066 1.105691 2.169045 22 H 2.980658 2.129006 1.111288 2.177717 3.271452 23 H 3.403927 2.169048 1.105692 2.189065 3.314127 16 17 18 19 20 16 H 0.000000 17 H 2.492543 0.000000 18 H 4.284534 2.498776 0.000000 19 H 4.860162 4.284536 2.492549 0.000000 20 H 4.216916 4.495980 3.812120 2.594502 0.000000 21 H 4.182803 4.936620 4.311389 2.499876 1.762863 22 H 2.594480 3.812118 4.496015 4.216934 2.273808 23 H 2.499896 4.311393 4.936618 4.182780 2.892965 21 22 23 21 H 0.000000 22 H 2.892960 0.000000 23 H 2.313980 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622496 -0.699642 -0.955877 2 8 0 1.749195 -1.164259 -0.243924 3 6 0 2.403977 -0.000031 0.328121 4 6 0 0.622495 0.699712 -0.955811 5 1 0 2.237652 -0.000072 1.413306 6 1 0 3.449531 -0.000030 -0.004387 7 8 0 1.749221 1.164252 -0.243838 8 1 0 0.295199 1.414435 -1.686487 9 1 0 0.295121 -1.414324 -1.686554 10 6 0 -0.600326 -0.704036 1.452497 11 6 0 -0.600291 0.703898 1.452554 12 6 0 -0.990535 1.356678 0.291043 13 6 0 -2.081001 0.771338 -0.574213 14 6 0 -2.081057 -0.771223 -0.574260 15 6 0 -0.990630 -1.356701 0.290946 16 1 0 -0.836172 2.430073 0.189038 17 1 0 -0.138494 1.249274 2.270318 18 1 0 -0.138543 -1.249502 2.270210 19 1 0 -0.836306 -2.430089 0.188830 20 1 0 -3.054635 -1.136821 -0.182537 21 1 0 -2.018495 -1.156904 -1.608615 22 1 0 -3.054555 1.136987 -0.182480 23 1 0 -2.018397 1.157076 -1.608544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533489 1.0814411 0.9942958 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1420610402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000314 0.000001 -0.000124 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615377640872E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9998 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 0.000001484 0.000002925 0.000001298 2 8 0.000000558 -0.000000449 -0.000000836 3 6 0.000000439 -0.000000380 -0.000000393 4 6 -0.000000710 -0.000001707 -0.000000503 5 1 0.000000118 0.000000002 0.000000013 6 1 0.000000016 0.000000005 0.000000104 7 8 -0.000001209 0.000000323 0.000000708 8 1 0.000000895 -0.000000077 0.000000297 9 1 -0.000001223 -0.000000616 -0.000000464 10 6 -0.000000266 0.000008804 0.000001050 11 6 -0.000000711 -0.000009215 0.000001086 12 6 0.000000465 -0.000000535 -0.000001635 13 6 0.000000009 -0.000000024 0.000000322 14 6 -0.000000045 0.000000355 0.000000233 15 6 0.000000483 0.000000753 -0.000001585 16 1 -0.000000442 0.000000219 -0.000000234 17 1 0.000000137 -0.000000297 0.000000092 18 1 0.000000225 0.000000197 0.000000242 19 1 -0.000000183 -0.000000290 0.000000135 20 1 -0.000000057 0.000000158 -0.000000041 21 1 -0.000000051 -0.000000065 -0.000000066 22 1 -0.000000022 0.000000047 0.000000143 23 1 0.000000091 -0.000000133 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009215 RMS 0.000001684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008353 RMS 0.000000773 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11209 0.00101 0.00219 0.00401 0.00459 Eigenvalues --- 0.01069 0.01227 0.01383 0.01730 0.02021 Eigenvalues --- 0.02253 0.02322 0.02439 0.02964 0.03054 Eigenvalues --- 0.03169 0.03296 0.03328 0.03894 0.04435 Eigenvalues --- 0.04495 0.04521 0.05614 0.05623 0.05823 Eigenvalues --- 0.06569 0.06678 0.06919 0.07089 0.07166 Eigenvalues --- 0.07762 0.08522 0.08909 0.09284 0.10280 Eigenvalues --- 0.10376 0.10511 0.11733 0.14525 0.19654 Eigenvalues --- 0.23710 0.24425 0.24553 0.25168 0.25222 Eigenvalues --- 0.25230 0.26252 0.26316 0.26660 0.26845 Eigenvalues --- 0.26917 0.27580 0.28326 0.31317 0.32219 Eigenvalues --- 0.32526 0.33477 0.34046 0.37770 0.42375 Eigenvalues --- 0.44321 0.49142 0.57424 Eigenvectors required to have negative eigenvalues: R4 R11 R2 R15 R13 1 0.59843 0.59352 -0.17712 -0.15691 -0.15655 R12 D7 D5 D29 D2 1 0.15212 -0.12655 0.12636 -0.10500 0.10465 RFO step: Lambda0=4.644340468D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R2 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R3 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R4 4.04793 0.00000 0.00000 -0.00007 -0.00007 4.04785 R5 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R6 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R7 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R8 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R9 2.66727 0.00000 0.00000 -0.00001 -0.00001 2.66726 R10 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R11 4.04777 0.00000 0.00000 0.00008 0.00008 4.04785 R12 2.66061 0.00001 0.00000 0.00002 0.00002 2.66063 R13 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62361 0.00000 0.00000 0.00000 0.00000 2.62360 R16 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R17 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R18 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R23 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R24 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R25 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 A1 1.90620 0.00000 0.00000 -0.00001 -0.00001 1.90620 A2 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A3 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A4 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A5 1.88253 0.00000 0.00000 0.00001 0.00001 1.88254 A6 1.53309 0.00000 0.00000 0.00005 0.00005 1.53314 A7 1.86977 0.00000 0.00000 0.00000 0.00000 1.86978 A8 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A9 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A10 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A11 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A12 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A13 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A14 1.90619 0.00000 0.00000 0.00000 0.00000 1.90620 A15 2.29952 0.00000 0.00000 0.00001 0.00001 2.29953 A16 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A17 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A18 1.77887 0.00000 0.00000 0.00000 0.00000 1.77886 A19 1.53319 0.00000 0.00000 -0.00004 -0.00004 1.53314 A20 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A21 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A22 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A23 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A24 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A25 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A26 2.10990 0.00000 0.00000 0.00000 0.00000 2.10991 A27 1.70229 0.00000 0.00000 -0.00002 -0.00002 1.70227 A28 1.66230 0.00000 0.00000 0.00000 0.00000 1.66229 A29 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A30 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A31 2.09655 0.00000 0.00000 0.00001 0.00001 2.09655 A32 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A33 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A34 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A35 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A36 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A37 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A38 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A39 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A40 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A41 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A42 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A43 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A44 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A45 1.70225 0.00000 0.00000 0.00002 0.00002 1.70227 A46 1.66229 0.00000 0.00000 0.00001 0.00001 1.66230 A47 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A48 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A49 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A50 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 D1 0.09647 0.00000 0.00000 0.00003 0.00003 0.09650 D2 2.77841 0.00000 0.00000 -0.00004 -0.00004 2.77837 D3 -1.89192 0.00000 0.00000 0.00002 0.00002 -1.89190 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.55547 0.00000 0.00000 0.00005 0.00005 2.55552 D6 -1.92000 0.00000 0.00000 -0.00002 -0.00002 -1.92002 D7 -2.55557 0.00000 0.00000 0.00005 0.00005 -2.55551 D8 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00000 D9 1.80759 0.00000 0.00000 0.00006 0.00006 1.80765 D10 1.92004 0.00000 0.00000 -0.00002 -0.00002 1.92002 D11 -1.80770 0.00000 0.00000 0.00005 0.00005 -1.80765 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 1.00652 0.00000 0.00000 0.00001 0.00001 1.00653 D14 3.12264 0.00000 0.00000 0.00001 0.00001 3.12265 D15 -1.12309 0.00000 0.00000 0.00001 0.00001 -1.12308 D16 -0.99935 0.00000 0.00000 0.00001 0.00001 -0.99934 D17 1.11677 0.00000 0.00000 0.00001 0.00001 1.11678 D18 -3.12896 0.00000 0.00000 0.00001 0.00001 -3.12895 D19 2.95430 0.00000 0.00000 0.00001 0.00001 2.95431 D20 -1.21277 0.00000 0.00000 0.00001 0.00001 -1.21276 D21 0.82469 0.00000 0.00000 0.00001 0.00001 0.82470 D22 1.88899 0.00000 0.00000 -0.00003 -0.00003 1.88896 D23 -2.17548 0.00000 0.00000 -0.00002 -0.00002 -2.17551 D24 -0.15263 0.00000 0.00000 -0.00002 -0.00002 -0.15266 D25 0.15265 0.00000 0.00000 0.00001 0.00001 0.15266 D26 -1.88897 0.00000 0.00000 0.00001 0.00001 -1.88896 D27 2.17550 0.00000 0.00000 0.00001 0.00001 2.17551 D28 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D29 -2.77833 0.00000 0.00000 -0.00005 -0.00005 -2.77837 D30 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D31 0.99932 0.00000 0.00000 0.00001 0.00001 0.99933 D32 -1.11680 0.00000 0.00000 0.00002 0.00002 -1.11679 D33 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D34 -1.00655 0.00000 0.00000 0.00001 0.00001 -1.00654 D35 -3.12267 0.00000 0.00000 0.00002 0.00002 -3.12266 D36 1.12306 0.00000 0.00000 0.00001 0.00001 1.12307 D37 -2.95432 0.00000 0.00000 0.00001 0.00001 -2.95432 D38 1.21274 0.00000 0.00000 0.00001 0.00001 1.21275 D39 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82471 D40 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D41 -2.95169 0.00000 0.00000 0.00002 0.00002 -2.95167 D42 2.95165 0.00000 0.00000 0.00002 0.00002 2.95167 D43 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D45 -0.61835 0.00000 0.00000 -0.00002 -0.00002 -0.61837 D46 2.95062 0.00000 0.00000 0.00001 0.00001 2.95063 D47 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D48 2.71464 0.00000 0.00000 -0.00002 -0.00002 2.71462 D49 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D50 -1.13626 0.00000 0.00000 0.00000 0.00000 -1.13626 D51 0.61838 0.00000 0.00000 -0.00001 -0.00001 0.61837 D52 -2.95065 0.00000 0.00000 0.00002 0.00002 -2.95063 D53 1.81393 0.00000 0.00000 0.00001 0.00001 1.81394 D54 -2.71461 0.00000 0.00000 0.00000 0.00000 -2.71462 D55 -0.00046 0.00000 0.00000 0.00003 0.00003 -0.00043 D56 1.18888 0.00000 0.00000 -0.00003 -0.00003 1.18885 D57 -2.99030 0.00000 0.00000 -0.00003 -0.00003 -2.99033 D58 -0.98578 0.00000 0.00000 -0.00003 -0.00003 -0.98582 D59 -0.58841 0.00000 0.00000 -0.00001 -0.00001 -0.58842 D60 1.51559 0.00000 0.00000 -0.00001 -0.00001 1.51558 D61 -2.76307 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D62 2.96173 0.00000 0.00000 -0.00004 -0.00004 2.96170 D63 -1.21744 0.00000 0.00000 -0.00004 -0.00004 -1.21749 D64 0.78707 0.00000 0.00000 -0.00004 -0.00004 0.78703 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 D67 -2.18112 0.00000 0.00000 0.00001 0.00001 -2.18111 D68 -2.08832 0.00000 0.00000 0.00001 0.00001 -2.08831 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.01376 0.00000 0.00000 0.00001 0.00001 2.01377 D71 2.18110 0.00000 0.00000 0.00001 0.00001 2.18111 D72 -2.01378 0.00000 0.00000 0.00001 0.00001 -2.01377 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -1.18882 0.00000 0.00000 -0.00003 -0.00003 -1.18885 D75 0.58842 0.00000 0.00000 0.00000 0.00000 0.58842 D76 -2.96167 0.00000 0.00000 -0.00002 -0.00002 -2.96170 D77 2.99036 0.00000 0.00000 -0.00003 -0.00003 2.99033 D78 -1.51559 0.00000 0.00000 0.00000 0.00000 -1.51559 D79 1.21751 0.00000 0.00000 -0.00003 -0.00003 1.21748 D80 0.98585 0.00000 0.00000 -0.00003 -0.00003 0.98582 D81 2.76308 0.00000 0.00000 0.00000 0.00000 2.76308 D82 -0.78701 0.00000 0.00000 -0.00003 -0.00003 -0.78703 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.238141D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0732 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1421 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4531 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0979 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4531 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4115 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,12) 2.142 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4079 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3883 -DE/DX = 0.0 ! ! R14 R(10,18) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,22) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1057 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1113 -DE/DX = 0.0 ! ! R24 R(14,21) 1.1057 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2174 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5742 -DE/DX = 0.0 ! ! A3 A(2,1,15) 101.9214 -DE/DX = 0.0 ! ! A4 A(4,1,9) 131.7549 -DE/DX = 0.0 ! ! A5 A(4,1,15) 107.8612 -DE/DX = 0.0 ! ! A6 A(9,1,15) 87.8397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.1302 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.7137 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.0663 -DE/DX = 0.0 ! ! A10 A(2,3,7) 106.4975 -DE/DX = 0.0 ! ! A11 A(5,3,6) 116.3556 -DE/DX = 0.0 ! ! A12 A(5,3,7) 108.7139 -DE/DX = 0.0 ! ! A13 A(6,3,7) 108.0663 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.2168 -DE/DX = 0.0 ! ! A15 A(1,4,8) 131.7528 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.8627 -DE/DX = 0.0 ! ! A17 A(7,4,8) 111.5728 -DE/DX = 0.0 ! ! A18 A(7,4,12) 101.9215 -DE/DX = 0.0 ! ! A19 A(8,4,12) 87.8451 -DE/DX = 0.0 ! ! A20 A(3,7,4) 107.1303 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0436 -DE/DX = 0.0 ! ! A22 A(11,10,18) 120.1471 -DE/DX = 0.0 ! ! A23 A(15,10,18) 120.8887 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0435 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1471 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8886 -DE/DX = 0.0 ! ! A27 A(4,12,11) 97.5338 -DE/DX = 0.0 ! ! A28 A(4,12,13) 95.2427 -DE/DX = 0.0 ! ! A29 A(4,12,16) 98.1066 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0056 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.1233 -DE/DX = 0.0 ! ! A32 A(13,12,16) 115.5095 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.809 -DE/DX = 0.0 ! ! A34 A(12,13,22) 107.6439 -DE/DX = 0.0 ! ! A35 A(12,13,23) 111.0932 -DE/DX = 0.0 ! ! A36 A(14,13,22) 109.2087 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.4163 -DE/DX = 0.0 ! ! A38 A(22,13,23) 105.3412 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8093 -DE/DX = 0.0 ! ! A40 A(13,14,20) 109.2085 -DE/DX = 0.0 ! ! A41 A(13,14,21) 110.4164 -DE/DX = 0.0 ! ! A42 A(15,14,20) 107.6438 -DE/DX = 0.0 ! ! A43 A(15,14,21) 111.0932 -DE/DX = 0.0 ! ! A44 A(20,14,21) 105.3413 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.5315 -DE/DX = 0.0 ! ! A46 A(1,15,14) 95.2422 -DE/DX = 0.0 ! ! A47 A(1,15,19) 98.1065 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.0059 -DE/DX = 0.0 ! ! A49 A(10,15,19) 120.124 -DE/DX = 0.0 ! ! A50 A(14,15,19) 115.5098 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 5.5276 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 159.1911 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -108.3989 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 146.4176 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -110.0078 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) -146.4233 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) -0.0071 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) 103.5674 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) 110.0102 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) -103.5736 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.0009 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.6695 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) 178.9139 -DE/DX = 0.0 ! ! D15 D(2,1,15,19) -64.3483 -DE/DX = 0.0 ! ! D16 D(4,1,15,10) -57.2584 -DE/DX = 0.0 ! ! D17 D(4,1,15,14) 63.9861 -DE/DX = 0.0 ! ! D18 D(4,1,15,19) -179.2762 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) 169.2688 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -69.4867 -DE/DX = 0.0 ! ! D21 D(9,1,15,19) 47.2511 -DE/DX = 0.0 ! ! D22 D(1,2,3,5) 108.2311 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -124.6461 -DE/DX = 0.0 ! ! D24 D(1,2,3,7) -8.7452 -DE/DX = 0.0 ! ! D25 D(2,3,7,4) 8.7461 -DE/DX = 0.0 ! ! D26 D(5,3,7,4) -108.23 -DE/DX = 0.0 ! ! D27 D(6,3,7,4) 124.647 -DE/DX = 0.0 ! ! D28 D(1,4,7,3) -5.53 -DE/DX = 0.0 ! ! D29 D(8,4,7,3) -159.1864 -DE/DX = 0.0 ! ! D30 D(12,4,7,3) 108.398 -DE/DX = 0.0 ! ! D31 D(1,4,12,11) 57.2566 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) -63.9881 -DE/DX = 0.0 ! ! D33 D(1,4,12,16) 179.2743 -DE/DX = 0.0 ! ! D34 D(7,4,12,11) -57.6712 -DE/DX = 0.0 ! ! D35 D(7,4,12,13) -178.9159 -DE/DX = 0.0 ! ! D36 D(7,4,12,16) 64.3465 -DE/DX = 0.0 ! ! D37 D(8,4,12,11) -169.2703 -DE/DX = 0.0 ! ! D38 D(8,4,12,13) 69.485 -DE/DX = 0.0 ! ! D39 D(8,4,12,16) -47.2526 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0014 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -169.1194 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 169.1171 -DE/DX = 0.0 ! ! D43 D(18,10,11,17) -0.0009 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) 65.1028 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -35.4286 -DE/DX = 0.0 ! ! D46 D(11,10,15,19) 169.0582 -DE/DX = 0.0 ! ! D47 D(18,10,15,1) -103.9313 -DE/DX = 0.0 ! ! D48 D(18,10,15,14) 155.5372 -DE/DX = 0.0 ! ! D49 D(18,10,15,19) 0.0241 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) -65.1029 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 35.4305 -DE/DX = 0.0 ! ! D52 D(10,11,12,16) -169.0597 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) 103.9308 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -155.5359 -DE/DX = 0.0 ! ! D55 D(17,11,12,16) -0.0261 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) 68.1176 -DE/DX = 0.0 ! ! D57 D(4,12,13,22) -171.3317 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) -56.4812 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -33.7135 -DE/DX = 0.0 ! ! D60 D(11,12,13,22) 86.8371 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -158.3124 -DE/DX = 0.0 ! ! D62 D(16,12,13,14) 169.6949 -DE/DX = 0.0 ! ! D63 D(16,12,13,22) -69.7544 -DE/DX = 0.0 ! ! D64 D(16,12,13,23) 45.096 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0005 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 119.6506 -DE/DX = 0.0 ! ! D67 D(12,13,14,21) -124.9689 -DE/DX = 0.0 ! ! D68 D(22,13,14,15) -119.6518 -DE/DX = 0.0 ! ! D69 D(22,13,14,20) -0.0007 -DE/DX = 0.0 ! ! D70 D(22,13,14,21) 115.3798 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 124.9677 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3812 -DE/DX = 0.0 ! ! D73 D(23,13,14,21) -0.0007 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) -68.1144 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 33.7138 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) -169.6913 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) 171.3352 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -86.8366 -DE/DX = 0.0 ! ! D79 D(20,14,15,19) 69.7582 -DE/DX = 0.0 ! ! D80 D(21,14,15,1) 56.4848 -DE/DX = 0.0 ! ! D81 D(21,14,15,10) 158.313 -DE/DX = 0.0 ! ! D82 D(21,14,15,19) -45.0922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627321 0.695838 -0.949526 2 8 0 -1.744090 1.168540 -0.227325 3 6 0 -2.395769 0.010037 0.359691 4 6 0 -0.631739 -0.703482 -0.940650 5 1 0 -2.216686 0.016332 1.442825 6 1 0 -3.445158 0.011335 0.039496 7 8 0 -1.751470 -1.159912 -0.212579 8 1 0 -0.315323 -1.423817 -1.670606 9 1 0 -0.306311 1.404871 -1.688484 10 6 0 0.623766 0.711351 1.444240 11 6 0 0.619285 -0.696548 1.453162 12 6 0 0.993770 -1.357842 0.291279 13 6 0 2.075821 -0.781456 -0.590396 14 6 0 2.080749 0.761066 -0.600155 15 6 0 1.002434 1.355469 0.274099 16 1 0 0.834827 -2.431350 0.197854 17 1 0 0.165423 -1.235300 2.279712 18 1 0 0.173363 1.263413 2.263872 19 1 0 0.850309 2.428690 0.167047 20 1 0 3.060019 1.125960 -0.222206 21 1 0 2.007237 1.140467 -1.636111 22 1 0 3.052758 -1.147791 -0.207833 23 1 0 1.999831 -1.173455 -1.621471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411452 0.000000 3 C 2.304730 1.453066 0.000000 4 C 1.399354 2.291424 2.304734 0.000000 5 H 2.951467 2.083347 1.097857 2.951465 0.000000 6 H 3.063808 2.074596 1.097153 3.063818 1.865074 7 O 2.291420 2.328511 1.453064 1.411458 2.083348 8 H 2.260583 3.293138 3.241343 1.073237 3.922074 9 H 1.073235 2.063503 3.241360 2.260599 3.922074 10 C 2.701033 2.934262 3.284155 3.043969 2.924247 11 C 3.043957 3.447917 3.284126 2.701008 2.924215 12 C 2.895709 3.761307 3.655782 2.141988 3.677151 13 C 3.101346 4.304187 4.639422 2.731234 4.816230 14 C 2.731292 3.864510 4.639457 3.101359 4.816259 15 C 2.142072 2.798171 3.655857 2.895757 3.677219 16 H 3.637809 4.448685 4.052568 2.536244 4.105220 17 H 3.845220 3.963575 3.434683 3.359916 2.818050 18 H 3.359935 3.145106 3.434719 3.845234 2.818096 19 H 2.536317 2.911085 4.052655 3.637851 4.105307 20 H 3.782919 4.804301 5.599063 4.182355 5.643335 21 H 2.758620 4.007234 4.964630 3.293631 5.346499 22 H 4.182350 5.326868 5.599026 3.782849 5.643306 23 H 3.293584 4.630932 4.964570 2.758542 5.346450 6 7 8 9 10 6 H 0.000000 7 O 2.074594 0.000000 8 H 3.844474 2.063494 0.000000 9 H 3.844505 3.293157 2.828759 0.000000 10 C 4.361132 3.447959 3.891414 3.340655 0.000000 11 C 4.361106 2.934259 3.340710 3.891353 1.407934 12 C 4.652109 2.798104 2.359464 3.638990 2.397453 13 C 5.613064 3.864470 2.701306 3.414729 2.911474 14 C 5.613101 4.304215 3.414783 2.701296 2.510941 15 C 4.652183 3.761380 3.639065 2.359446 1.388347 16 H 4.930523 2.911003 2.414355 4.424596 3.387417 17 H 4.428201 3.145104 3.983927 4.789532 2.167381 18 H 4.428233 3.963621 4.789587 3.983869 1.086016 19 H 4.930610 4.448756 4.424645 2.414326 2.152162 20 H 6.605166 5.326887 4.471260 3.682383 2.980650 21 H 5.814741 4.630989 3.459917 2.329197 3.403923 22 H 6.605124 4.804245 3.682372 4.471214 3.476458 23 H 5.814675 4.007171 2.329171 3.459848 3.852873 11 12 13 14 15 11 C 0.000000 12 C 1.388352 0.000000 13 C 2.510943 1.510101 0.000000 14 C 2.911465 2.542823 1.542560 0.000000 15 C 2.397450 2.713378 2.542824 1.510099 0.000000 16 H 2.152160 1.089225 2.209877 3.518616 3.791292 17 H 1.086016 2.157555 3.477516 3.993443 3.381591 18 H 2.167382 3.381592 3.993454 3.477517 2.157551 19 H 3.387415 3.791284 3.518613 2.209876 1.089223 20 H 3.476432 3.271441 2.177715 1.111289 2.129003 21 H 3.852874 3.314135 2.189066 1.105691 2.169045 22 H 2.980658 2.129006 1.111288 2.177717 3.271452 23 H 3.403927 2.169048 1.105692 2.189065 3.314127 16 17 18 19 20 16 H 0.000000 17 H 2.492543 0.000000 18 H 4.284534 2.498776 0.000000 19 H 4.860162 4.284536 2.492549 0.000000 20 H 4.216916 4.495980 3.812120 2.594502 0.000000 21 H 4.182803 4.936620 4.311389 2.499876 1.762863 22 H 2.594480 3.812118 4.496015 4.216934 2.273808 23 H 2.499896 4.311393 4.936618 4.182780 2.892965 21 22 23 21 H 0.000000 22 H 2.892960 0.000000 23 H 2.313980 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622496 -0.699642 -0.955877 2 8 0 1.749195 -1.164259 -0.243924 3 6 0 2.403977 -0.000031 0.328121 4 6 0 0.622495 0.699712 -0.955811 5 1 0 2.237652 -0.000072 1.413306 6 1 0 3.449531 -0.000030 -0.004387 7 8 0 1.749221 1.164252 -0.243838 8 1 0 0.295199 1.414435 -1.686487 9 1 0 0.295121 -1.414324 -1.686554 10 6 0 -0.600326 -0.704036 1.452497 11 6 0 -0.600291 0.703898 1.452554 12 6 0 -0.990535 1.356678 0.291043 13 6 0 -2.081001 0.771338 -0.574213 14 6 0 -2.081057 -0.771223 -0.574260 15 6 0 -0.990630 -1.356701 0.290946 16 1 0 -0.836172 2.430073 0.189038 17 1 0 -0.138494 1.249274 2.270318 18 1 0 -0.138543 -1.249502 2.270210 19 1 0 -0.836306 -2.430089 0.188830 20 1 0 -3.054635 -1.136821 -0.182537 21 1 0 -2.018495 -1.156904 -1.608615 22 1 0 -3.054555 1.136987 -0.182480 23 1 0 -2.018397 1.157076 -1.608544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533489 1.0814411 0.9942958 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993862 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425871 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871904 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.425881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825327 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174455 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096646 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264557 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264551 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867942 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856689 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867941 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857822 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870737 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857822 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870736 Mulliken charges: 1 1 C 0.006138 2 O -0.425871 3 C 0.213449 4 C 0.006138 5 H 0.126329 6 H 0.128096 7 O -0.425881 8 H 0.174669 9 H 0.174673 10 C -0.174455 11 C -0.174480 12 C -0.096646 13 C -0.264557 14 C -0.264551 15 C -0.096674 16 H 0.132058 17 H 0.143313 18 H 0.143311 19 H 0.132059 20 H 0.142178 21 H 0.129263 22 H 0.142178 23 H 0.129264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180810 2 O -0.425871 3 C 0.467874 4 C 0.180808 7 O -0.425881 10 C -0.031144 11 C -0.031167 12 C 0.035412 13 C 0.006884 14 C 0.006890 15 C 0.035385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821420610402D+02 E-N=-6.880766951882D+02 KE=-3.752892659401D+01 1\1\GINC-CX1-1-10-2\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\24-Nov-2016\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\C,-0.6273206969,0.6958377435,-0.9495261 652\O,-1.7440903301,1.1685404505,-0.2273247182\C,-2.3957685229,0.01003 72915,0.3596914996\C,-0.6317388046,-0.7034815313,-0.9406500648\H,-2.21 6686021,0.0163317516,1.4428253919\H,-3.4451582192,0.0113350692,0.03949 61763\O,-1.7514696619,-1.1599116808,-0.2125790876\H,-0.3153229274,-1.4 238173404,-1.6706062471\H,-0.3063113877,1.4048708624,-1.6884835656\C,0 .6237660032,0.711350973,1.444240329\C,0.6192845994,-0.6965477986,1.453 1621027\C,0.9937695734,-1.3578415503,0.2912787179\C,2.0758210745,-0.78 14555467,-0.5903955751\C,2.080749067,0.7610660486,-0.6001548916\C,1.00 24336918,1.3554685879,0.2740990207\H,0.8348268698,-2.4313495903,0.1978 539556\H,0.1654232889,-1.2353002289,2.2797124022\H,0.1733632114,1.2634 130469,2.263871918\H,0.8503092882,2.4286903283,0.1670469495\H,3.060019 4033,1.1259600113,-0.2222062163\H,2.0072368672,1.14046686,-1.636110744 6\H,3.0527581611,-1.1477909605,-0.2078333912\H,1.9998314726,-1.1734547 969,-1.6214707961\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0061538\RM SD=7.278e-09\RMSF=1.684e-06\Dipole=0.4498965,-0.0034918,-0.3281049\PG= C01 [X(C9H12O2)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:12:13 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6273206969,0.6958377435,-0.9495261652 O,0,-1.7440903301,1.1685404505,-0.2273247182 C,0,-2.3957685229,0.0100372915,0.3596914996 C,0,-0.6317388046,-0.7034815313,-0.9406500648 H,0,-2.216686021,0.0163317516,1.4428253919 H,0,-3.4451582192,0.0113350692,0.0394961763 O,0,-1.7514696619,-1.1599116808,-0.2125790876 H,0,-0.3153229274,-1.4238173404,-1.6706062471 H,0,-0.3063113877,1.4048708624,-1.6884835656 C,0,0.6237660032,0.711350973,1.444240329 C,0,0.6192845994,-0.6965477986,1.4531621027 C,0,0.9937695734,-1.3578415503,0.2912787179 C,0,2.0758210745,-0.7814555467,-0.5903955751 C,0,2.080749067,0.7610660486,-0.6001548916 C,0,1.0024336918,1.3554685879,0.2740990207 H,0,0.8348268698,-2.4313495903,0.1978539556 H,0,0.1654232889,-1.2353002289,2.2797124022 H,0,0.1733632114,1.2634130469,2.263871918 H,0,0.8503092882,2.4286903283,0.1670469495 H,0,3.0600194033,1.1259600113,-0.2222062163 H,0,2.0072368672,1.14046686,-1.6361107446 H,0,3.0527581611,-1.1477909605,-0.2078333912 H,0,1.9998314726,-1.1734547969,-1.6214707961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4531 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4531 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4115 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.142 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,22) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2174 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.5742 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 101.9214 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 131.7549 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 107.8612 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 87.8397 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.1302 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 108.7137 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 108.0663 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 106.4975 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 116.3556 calculate D2E/DX2 analytically ! ! A12 A(5,3,7) 108.7139 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 108.0663 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 109.2168 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 131.7528 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.8627 calculate D2E/DX2 analytically ! ! A17 A(7,4,8) 111.5728 calculate D2E/DX2 analytically ! ! A18 A(7,4,12) 101.9215 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 87.8451 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 107.1303 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0436 calculate D2E/DX2 analytically ! ! A22 A(11,10,18) 120.1471 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 120.8887 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0435 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1471 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8886 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 97.5338 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 95.2427 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 98.1066 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0056 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.1233 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 115.5095 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.809 calculate D2E/DX2 analytically ! ! A34 A(12,13,22) 107.6439 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 111.0932 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.4163 calculate D2E/DX2 analytically ! ! A38 A(22,13,23) 105.3412 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8093 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 109.2085 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 110.4164 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 107.6438 calculate D2E/DX2 analytically ! ! A43 A(15,14,21) 111.0932 calculate D2E/DX2 analytically ! ! A44 A(20,14,21) 105.3413 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 97.5315 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 95.2422 calculate D2E/DX2 analytically ! ! A47 A(1,15,19) 98.1065 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0059 calculate D2E/DX2 analytically ! ! A49 A(10,15,19) 120.124 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 115.5098 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 5.5276 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 159.1911 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -108.3989 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 146.4176 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -110.0078 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,7) -146.4233 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,8) -0.0071 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,12) 103.5674 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,7) 110.0102 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) -103.5736 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 0.0009 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.6695 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) 178.9139 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,19) -64.3483 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,10) -57.2584 calculate D2E/DX2 analytically ! ! D17 D(4,1,15,14) 63.9861 calculate D2E/DX2 analytically ! ! D18 D(4,1,15,19) -179.2762 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) 169.2688 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) -69.4867 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,19) 47.2511 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,5) 108.2311 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,6) -124.6461 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,7) -8.7452 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,4) 8.7461 calculate D2E/DX2 analytically ! ! D26 D(5,3,7,4) -108.23 calculate D2E/DX2 analytically ! ! D27 D(6,3,7,4) 124.647 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,3) -5.53 calculate D2E/DX2 analytically ! ! D29 D(8,4,7,3) -159.1864 calculate D2E/DX2 analytically ! ! D30 D(12,4,7,3) 108.398 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,11) 57.2566 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,13) -63.9881 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,16) 179.2743 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,11) -57.6712 calculate D2E/DX2 analytically ! ! D35 D(7,4,12,13) -178.9159 calculate D2E/DX2 analytically ! ! D36 D(7,4,12,16) 64.3465 calculate D2E/DX2 analytically ! ! D37 D(8,4,12,11) -169.2703 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,13) 69.485 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,16) -47.2526 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0014 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -169.1194 calculate D2E/DX2 analytically ! ! D42 D(18,10,11,12) 169.1171 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,17) -0.0009 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) 65.1028 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -35.4286 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,19) 169.0582 calculate D2E/DX2 analytically ! ! D47 D(18,10,15,1) -103.9313 calculate D2E/DX2 analytically ! ! D48 D(18,10,15,14) 155.5372 calculate D2E/DX2 analytically ! ! D49 D(18,10,15,19) 0.0241 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) -65.1029 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 35.4305 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,16) -169.0597 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) 103.9308 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -155.5359 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,16) -0.0261 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) 68.1176 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,22) -171.3317 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) -56.4812 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -33.7135 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,22) 86.8371 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -158.3124 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,14) 169.6949 calculate D2E/DX2 analytically ! ! D63 D(16,12,13,22) -69.7544 calculate D2E/DX2 analytically ! ! D64 D(16,12,13,23) 45.096 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 119.6506 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,21) -124.9689 calculate D2E/DX2 analytically ! ! D68 D(22,13,14,15) -119.6518 calculate D2E/DX2 analytically ! ! D69 D(22,13,14,20) -0.0007 calculate D2E/DX2 analytically ! ! D70 D(22,13,14,21) 115.3798 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 124.9677 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3812 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,21) -0.0007 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) -68.1144 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 33.7138 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) -169.6913 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) 171.3352 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -86.8366 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,19) 69.7582 calculate D2E/DX2 analytically ! ! D80 D(21,14,15,1) 56.4848 calculate D2E/DX2 analytically ! ! D81 D(21,14,15,10) 158.313 calculate D2E/DX2 analytically ! ! D82 D(21,14,15,19) -45.0922 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627321 0.695838 -0.949526 2 8 0 -1.744090 1.168540 -0.227325 3 6 0 -2.395769 0.010037 0.359691 4 6 0 -0.631739 -0.703482 -0.940650 5 1 0 -2.216686 0.016332 1.442825 6 1 0 -3.445158 0.011335 0.039496 7 8 0 -1.751470 -1.159912 -0.212579 8 1 0 -0.315323 -1.423817 -1.670606 9 1 0 -0.306311 1.404871 -1.688484 10 6 0 0.623766 0.711351 1.444240 11 6 0 0.619285 -0.696548 1.453162 12 6 0 0.993770 -1.357842 0.291279 13 6 0 2.075821 -0.781456 -0.590396 14 6 0 2.080749 0.761066 -0.600155 15 6 0 1.002434 1.355469 0.274099 16 1 0 0.834827 -2.431350 0.197854 17 1 0 0.165423 -1.235300 2.279712 18 1 0 0.173363 1.263413 2.263872 19 1 0 0.850309 2.428690 0.167047 20 1 0 3.060019 1.125960 -0.222206 21 1 0 2.007237 1.140467 -1.636111 22 1 0 3.052758 -1.147791 -0.207833 23 1 0 1.999831 -1.173455 -1.621471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411452 0.000000 3 C 2.304730 1.453066 0.000000 4 C 1.399354 2.291424 2.304734 0.000000 5 H 2.951467 2.083347 1.097857 2.951465 0.000000 6 H 3.063808 2.074596 1.097153 3.063818 1.865074 7 O 2.291420 2.328511 1.453064 1.411458 2.083348 8 H 2.260583 3.293138 3.241343 1.073237 3.922074 9 H 1.073235 2.063503 3.241360 2.260599 3.922074 10 C 2.701033 2.934262 3.284155 3.043969 2.924247 11 C 3.043957 3.447917 3.284126 2.701008 2.924215 12 C 2.895709 3.761307 3.655782 2.141988 3.677151 13 C 3.101346 4.304187 4.639422 2.731234 4.816230 14 C 2.731292 3.864510 4.639457 3.101359 4.816259 15 C 2.142072 2.798171 3.655857 2.895757 3.677219 16 H 3.637809 4.448685 4.052568 2.536244 4.105220 17 H 3.845220 3.963575 3.434683 3.359916 2.818050 18 H 3.359935 3.145106 3.434719 3.845234 2.818096 19 H 2.536317 2.911085 4.052655 3.637851 4.105307 20 H 3.782919 4.804301 5.599063 4.182355 5.643335 21 H 2.758620 4.007234 4.964630 3.293631 5.346499 22 H 4.182350 5.326868 5.599026 3.782849 5.643306 23 H 3.293584 4.630932 4.964570 2.758542 5.346450 6 7 8 9 10 6 H 0.000000 7 O 2.074594 0.000000 8 H 3.844474 2.063494 0.000000 9 H 3.844505 3.293157 2.828759 0.000000 10 C 4.361132 3.447959 3.891414 3.340655 0.000000 11 C 4.361106 2.934259 3.340710 3.891353 1.407934 12 C 4.652109 2.798104 2.359464 3.638990 2.397453 13 C 5.613064 3.864470 2.701306 3.414729 2.911474 14 C 5.613101 4.304215 3.414783 2.701296 2.510941 15 C 4.652183 3.761380 3.639065 2.359446 1.388347 16 H 4.930523 2.911003 2.414355 4.424596 3.387417 17 H 4.428201 3.145104 3.983927 4.789532 2.167381 18 H 4.428233 3.963621 4.789587 3.983869 1.086016 19 H 4.930610 4.448756 4.424645 2.414326 2.152162 20 H 6.605166 5.326887 4.471260 3.682383 2.980650 21 H 5.814741 4.630989 3.459917 2.329197 3.403923 22 H 6.605124 4.804245 3.682372 4.471214 3.476458 23 H 5.814675 4.007171 2.329171 3.459848 3.852873 11 12 13 14 15 11 C 0.000000 12 C 1.388352 0.000000 13 C 2.510943 1.510101 0.000000 14 C 2.911465 2.542823 1.542560 0.000000 15 C 2.397450 2.713378 2.542824 1.510099 0.000000 16 H 2.152160 1.089225 2.209877 3.518616 3.791292 17 H 1.086016 2.157555 3.477516 3.993443 3.381591 18 H 2.167382 3.381592 3.993454 3.477517 2.157551 19 H 3.387415 3.791284 3.518613 2.209876 1.089223 20 H 3.476432 3.271441 2.177715 1.111289 2.129003 21 H 3.852874 3.314135 2.189066 1.105691 2.169045 22 H 2.980658 2.129006 1.111288 2.177717 3.271452 23 H 3.403927 2.169048 1.105692 2.189065 3.314127 16 17 18 19 20 16 H 0.000000 17 H 2.492543 0.000000 18 H 4.284534 2.498776 0.000000 19 H 4.860162 4.284536 2.492549 0.000000 20 H 4.216916 4.495980 3.812120 2.594502 0.000000 21 H 4.182803 4.936620 4.311389 2.499876 1.762863 22 H 2.594480 3.812118 4.496015 4.216934 2.273808 23 H 2.499896 4.311393 4.936618 4.182780 2.892965 21 22 23 21 H 0.000000 22 H 2.892960 0.000000 23 H 2.313980 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622496 -0.699642 -0.955877 2 8 0 1.749195 -1.164259 -0.243924 3 6 0 2.403977 -0.000031 0.328121 4 6 0 0.622495 0.699712 -0.955811 5 1 0 2.237652 -0.000072 1.413306 6 1 0 3.449531 -0.000030 -0.004387 7 8 0 1.749221 1.164252 -0.243838 8 1 0 0.295199 1.414435 -1.686487 9 1 0 0.295121 -1.414324 -1.686554 10 6 0 -0.600326 -0.704036 1.452497 11 6 0 -0.600291 0.703898 1.452554 12 6 0 -0.990535 1.356678 0.291043 13 6 0 -2.081001 0.771338 -0.574213 14 6 0 -2.081057 -0.771223 -0.574260 15 6 0 -0.990630 -1.356701 0.290946 16 1 0 -0.836172 2.430073 0.189038 17 1 0 -0.138494 1.249274 2.270318 18 1 0 -0.138543 -1.249502 2.270210 19 1 0 -0.836306 -2.430089 0.188830 20 1 0 -3.054635 -1.136821 -0.182537 21 1 0 -2.018495 -1.156904 -1.608615 22 1 0 -3.054555 1.136987 -0.182480 23 1 0 -2.018397 1.157076 -1.608544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533489 1.0814411 0.9942958 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1420610402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615377640787E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993862 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425871 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871904 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.425881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825327 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174455 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096646 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264557 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264551 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867942 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856689 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867941 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857822 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870737 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857822 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870736 Mulliken charges: 1 1 C 0.006138 2 O -0.425871 3 C 0.213449 4 C 0.006138 5 H 0.126329 6 H 0.128096 7 O -0.425881 8 H 0.174669 9 H 0.174673 10 C -0.174455 11 C -0.174480 12 C -0.096646 13 C -0.264557 14 C -0.264551 15 C -0.096674 16 H 0.132058 17 H 0.143313 18 H 0.143311 19 H 0.132059 20 H 0.142178 21 H 0.129263 22 H 0.142178 23 H 0.129264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180810 2 O -0.425871 3 C 0.467874 4 C 0.180808 7 O -0.425881 10 C -0.031144 11 C -0.031167 12 C 0.035412 13 C 0.006884 14 C 0.006890 15 C 0.035385 APT charges: 1 1 C 0.147608 2 O -0.592464 3 C 0.387590 4 C 0.147550 5 H 0.060219 6 H 0.104248 7 O -0.592440 8 H 0.159961 9 H 0.159950 10 C -0.220526 11 C -0.220585 12 C -0.033777 13 C -0.275295 14 C -0.275291 15 C -0.033817 16 H 0.123991 17 H 0.156508 18 H 0.156504 19 H 0.123985 20 H 0.137795 21 H 0.120273 22 H 0.137795 23 H 0.120272 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.307558 2 O -0.592464 3 C 0.552057 4 C 0.307511 7 O -0.592440 10 C -0.064023 11 C -0.064076 12 C 0.090214 13 C -0.017228 14 C -0.017222 15 C 0.090169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821420610402D+02 E-N=-6.880766951885D+02 KE=-3.752892659247D+01 Exact polarizability: 83.330 0.000 86.560 -2.898 0.001 76.885 Approx polarizability: 57.130 0.000 83.074 -0.861 0.001 68.594 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 --- -935.9915 -2.4629 -1.4050 -0.0126 0.0499 0.6903 Low frequencies --- 3.0554 77.0720 127.1888 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3981415 6.6532070 9.7258384 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 -- -935.9915 77.0720 127.1888 Red. masses -- 6.6531 3.9371 4.6136 Frc consts -- 3.4342 0.0138 0.0440 IR Inten -- 0.6421 0.0854 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 2 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 3 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 4 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 5 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 6 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 7 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 8 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 9 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 10 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 11 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 12 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 13 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 14 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 15 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 16 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 17 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 18 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 19 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 20 1 -0.03 0.02 -0.06 -0.09 0.07 -0.24 -0.17 0.16 0.20 21 1 0.07 -0.01 0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 22 1 -0.03 -0.02 -0.06 0.09 0.07 0.24 0.17 0.16 -0.20 23 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 4 5 6 A A A Frequencies -- 158.6394 182.4367 203.9813 Red. masses -- 2.9487 2.2859 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2256 0.0945 7.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 -0.04 0.02 0.03 0.02 0.00 0.00 2 8 -0.05 0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 3 6 -0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 -0.08 4 6 0.01 0.00 -0.09 0.04 0.02 -0.03 0.02 0.00 0.00 5 1 -0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 -0.02 6 1 -0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 7 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 8 1 0.04 0.00 -0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 9 1 0.04 0.00 -0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 10 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 11 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 12 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 13 6 -0.01 0.00 0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 14 6 -0.01 0.00 0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 15 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 16 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 17 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 18 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 19 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 20 1 0.02 0.00 0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 21 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 -0.17 0.00 0.02 22 1 0.02 0.00 0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 23 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 7 8 9 A A A Frequencies -- 224.7416 256.3810 359.3566 Red. masses -- 4.4990 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4275 2.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 2 8 0.24 -0.02 -0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 3 6 0.00 0.06 0.00 0.10 0.00 0.09 -0.01 0.00 0.02 4 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 5 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 6 1 0.00 0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 7 8 -0.24 -0.02 0.12 0.19 -0.01 -0.06 0.03 -0.01 -0.04 8 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 9 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 10 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 11 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 12 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 13 6 0.06 0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 14 6 -0.06 0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 15 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 16 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 17 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 18 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 19 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 20 1 -0.03 0.24 0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 21 1 -0.28 0.01 0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 22 1 0.03 0.24 -0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 23 1 0.28 0.01 -0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 10 11 12 A A A Frequencies -- 456.2424 527.1973 535.0176 Red. masses -- 2.5005 5.0156 4.4470 Frc consts -- 0.3067 0.8213 0.7500 IR Inten -- 0.5447 1.2000 1.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 2 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 7 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 8 1 -0.02 -0.03 0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 9 1 0.02 -0.03 -0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 10 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 0.13 -0.11 0.06 11 6 -0.19 0.02 0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 12 6 0.07 -0.02 -0.05 0.11 0.03 0.11 0.00 -0.05 -0.08 13 6 0.00 0.03 0.01 0.16 -0.18 0.12 -0.06 0.09 -0.04 14 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 15 6 -0.07 -0.02 0.05 -0.11 0.03 -0.11 0.00 -0.05 0.08 16 1 0.07 -0.01 -0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 17 1 -0.56 0.08 0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 18 1 0.56 0.08 -0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 19 1 -0.07 -0.01 0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 20 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 21 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 22 1 0.05 0.02 0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 23 1 -0.12 0.05 0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 13 14 15 A A A Frequencies -- 569.9055 695.6780 769.0906 Red. masses -- 5.8601 6.8216 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3539 0.4104 16.3321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 2 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 -0.01 0.00 3 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 4 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 5 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 7 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 0.01 0.00 8 1 -0.12 -0.02 0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 9 1 -0.12 0.02 0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 10 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 13 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 14 6 0.15 -0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 15 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 16 1 0.03 0.33 0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 17 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 18 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 19 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 20 1 0.13 0.12 0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 21 1 -0.07 0.04 0.08 0.02 0.01 0.00 0.36 0.26 -0.02 22 1 0.13 -0.12 0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 23 1 -0.07 -0.04 0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 16 17 18 A A A Frequencies -- 778.1734 788.6942 824.0799 Red. masses -- 5.5402 1.1473 2.2539 Frc consts -- 1.9766 0.4205 0.9018 IR Inten -- 1.1531 50.1174 16.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.25 0.17 0.02 -0.02 -0.03 -0.08 -0.07 -0.04 2 8 0.16 -0.14 0.09 0.00 -0.01 0.01 -0.01 0.03 -0.01 3 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 -0.11 0.25 -0.17 0.02 0.02 -0.03 0.08 -0.07 0.04 5 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 7 8 -0.16 -0.14 -0.09 0.00 0.01 0.01 0.01 0.03 0.01 8 1 -0.16 0.26 -0.13 0.11 -0.01 -0.10 -0.26 0.10 0.36 9 1 0.16 0.26 0.13 0.11 0.01 -0.10 0.26 0.10 -0.36 10 6 0.00 -0.04 0.06 0.06 0.01 -0.01 0.02 -0.06 0.12 11 6 0.00 -0.04 -0.06 0.06 -0.01 -0.01 -0.02 -0.06 -0.12 12 6 0.04 0.07 -0.02 -0.02 0.02 0.01 0.03 0.11 -0.03 13 6 0.05 -0.03 0.00 0.00 -0.01 -0.02 0.09 -0.04 0.01 14 6 -0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 -0.04 -0.01 15 6 -0.04 0.07 0.02 -0.02 -0.02 0.01 -0.03 0.11 0.03 16 1 -0.27 0.13 0.23 -0.40 0.09 0.25 -0.22 0.16 0.19 17 1 -0.10 -0.04 0.01 -0.40 0.06 0.20 -0.19 -0.02 -0.03 18 1 0.10 -0.04 -0.01 -0.40 -0.06 0.20 0.19 -0.02 0.03 19 1 0.27 0.13 -0.23 -0.40 -0.09 0.25 0.22 0.16 -0.19 20 1 -0.09 -0.03 -0.11 0.01 0.08 0.10 -0.15 -0.05 -0.22 21 1 0.05 -0.04 0.00 -0.11 -0.07 0.01 0.11 -0.05 0.00 22 1 0.09 -0.03 0.11 0.01 -0.08 0.10 0.15 -0.05 0.22 23 1 -0.05 -0.04 0.00 -0.11 0.07 0.01 -0.11 -0.05 0.00 19 20 21 A A A Frequencies -- 860.8202 862.1473 931.7506 Red. masses -- 1.3660 1.1624 1.6622 Frc consts -- 0.5964 0.5091 0.8502 IR Inten -- 18.4839 13.9892 1.7896 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 0.00 0.02 0.01 0.01 0.02 -0.01 2 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 5 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 8 1 0.40 -0.26 -0.43 -0.35 0.16 0.36 -0.04 0.01 0.02 9 1 -0.40 -0.26 0.43 -0.35 -0.16 0.36 0.04 0.01 -0.02 10 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 0.11 -0.04 0.03 11 6 -0.01 -0.04 -0.04 0.05 0.01 -0.04 -0.11 -0.04 -0.03 12 6 -0.01 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.08 0.01 13 6 0.02 -0.02 0.01 -0.02 -0.01 0.02 0.02 -0.03 0.06 14 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 15 6 0.01 0.07 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 16 1 -0.18 0.11 0.14 0.10 -0.04 -0.11 0.49 -0.03 -0.27 17 1 -0.02 -0.05 -0.02 -0.35 0.05 0.15 0.26 -0.07 -0.21 18 1 0.01 -0.06 0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 19 1 0.18 0.11 -0.14 0.10 0.04 -0.10 -0.49 -0.03 0.27 20 1 -0.01 -0.06 -0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 21 1 -0.02 -0.02 -0.02 0.08 0.11 -0.03 -0.16 -0.07 -0.05 22 1 0.01 -0.05 0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 23 1 0.02 -0.02 0.02 0.08 -0.11 -0.03 0.16 -0.07 0.05 22 23 24 A A A Frequencies -- 945.5594 958.4768 970.0110 Red. masses -- 1.4368 1.4857 2.0523 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0781 0.0000 56.4909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 2 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 3 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 4 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 6 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 7 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 8 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.39 0.30 0.14 9 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 10 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 11 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 12 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 13 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 14 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 15 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 16 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 17 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.01 0.00 0.00 18 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.01 0.00 0.00 19 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 20 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 21 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 22 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 23 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 25 26 27 A A A Frequencies -- 992.4012 997.4088 1006.3343 Red. masses -- 1.4932 2.3957 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7629 4.0100 0.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 2 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 3 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 4 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 5 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 6 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 7 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 8 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 9 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 10 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 11 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 12 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 13 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 14 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 15 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 16 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 17 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 18 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 19 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 20 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 21 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 22 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 23 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 28 29 30 A A A Frequencies -- 1036.7777 1043.7050 1049.3935 Red. masses -- 1.1221 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8441 35.4763 12.8433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 2 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 3 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 4 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 5 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 6 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 7 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 8 1 0.17 0.09 0.04 -0.41 -0.42 -0.21 -0.11 0.04 0.08 9 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 0.11 0.04 -0.08 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 12 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 13 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 14 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 15 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 16 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 17 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 18 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 19 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 20 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 21 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 22 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 23 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 31 32 33 A A A Frequencies -- 1064.7048 1091.6392 1111.7260 Red. masses -- 3.9904 2.7109 1.7732 Frc consts -- 2.6652 1.9034 1.2913 IR Inten -- 0.2493 21.4355 15.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 2 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 3 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 4 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 5 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 6 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 7 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 8 1 -0.38 0.09 0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 9 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 10 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 11 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 12 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 13 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 14 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 15 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 16 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 17 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 18 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 19 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 20 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 21 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 22 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 23 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 34 35 36 A A A Frequencies -- 1140.6988 1141.6793 1167.4066 Red. masses -- 1.3703 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6079 1.6780 184.5578 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 2 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 5 1 -0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 -0.04 6 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.07 7 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 8 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 9 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 10 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 11 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 12 6 0.07 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 14 6 -0.05 0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 15 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 17 1 0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 18 1 0.08 0.11 0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 19 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 0.06 0.01 0.07 20 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 -0.03 21 1 0.13 -0.26 0.11 0.09 -0.42 0.11 -0.05 0.06 -0.02 22 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 -0.03 23 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 37 38 39 A A A Frequencies -- 1173.5412 1190.3432 1192.2778 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0057 0.0073 3.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 2 8 0.01 0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 3 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 5 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 6 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 7 8 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.03 8 1 -0.07 -0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 9 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 10 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 13 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 16 1 -0.04 0.04 -0.02 0.30 0.00 0.49 0.03 -0.01 0.05 17 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 18 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 0.01 0.06 0.03 19 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 20 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 21 1 0.00 -0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 22 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 23 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1201.4243 1269.9905 1276.9491 Red. masses -- 1.1077 1.1119 1.5410 Frc consts -- 0.9420 1.0567 1.4805 IR Inten -- 1.8891 15.8610 4.4448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 6 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.09 7 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 9 1 -0.04 0.00 0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 10 6 0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 13 6 0.00 -0.04 0.00 -0.04 0.04 -0.04 0.01 0.15 0.00 14 6 0.00 0.04 0.00 0.04 0.04 0.04 0.01 -0.15 0.00 15 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 16 1 0.19 0.01 0.24 -0.04 -0.01 -0.06 -0.18 -0.02 -0.20 17 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.15 0.10 18 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.15 0.10 19 1 0.19 -0.01 0.24 0.04 -0.01 0.06 -0.18 0.02 -0.20 20 1 -0.19 0.34 -0.17 -0.07 -0.21 -0.44 -0.02 0.30 0.28 21 1 -0.23 0.37 -0.14 -0.46 -0.18 0.07 0.24 0.34 -0.14 22 1 -0.19 -0.34 -0.17 0.07 -0.21 0.44 -0.02 -0.30 0.28 23 1 -0.23 -0.37 -0.14 0.46 -0.18 -0.07 0.24 -0.34 -0.14 43 44 45 A A A Frequencies -- 1285.3413 1287.3924 1301.8307 Red. masses -- 1.4490 1.1223 1.5251 Frc consts -- 1.4104 1.0959 1.5228 IR Inten -- 39.2016 2.5308 9.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 2 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 5 1 0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 6 1 0.00 0.00 0.01 0.17 0.00 0.67 0.00 0.60 0.00 7 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 8 1 -0.01 0.00 0.01 0.04 0.02 0.02 0.11 0.13 0.08 9 1 -0.01 0.00 0.01 0.04 -0.02 0.02 -0.11 0.13 -0.08 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 12 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 13 6 0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 0.03 16 1 -0.15 -0.02 -0.17 0.02 0.00 0.03 0.08 0.00 0.14 17 1 0.02 -0.13 0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 18 1 0.02 0.13 0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 19 1 -0.15 0.02 -0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 20 1 -0.09 -0.15 -0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 21 1 -0.45 -0.09 0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 22 1 -0.09 0.15 -0.40 0.00 0.02 -0.03 0.04 0.06 0.04 23 1 -0.45 0.09 0.01 -0.02 0.02 0.01 0.06 0.06 0.03 46 47 48 A A A Frequencies -- 1305.4222 1345.4702 1394.4807 Red. masses -- 1.3634 1.8489 4.6166 Frc consts -- 1.3689 1.9720 5.2893 IR Inten -- 2.3008 17.2344 35.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.30 0.03 2 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 3 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 4 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 5 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 7 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 8 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 9 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 10 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 11 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 12 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 13 6 0.00 0.03 -0.01 0.11 0.11 0.09 -0.02 0.02 0.00 14 6 0.00 0.03 0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 15 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.12 0.08 0.04 16 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.21 17 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 18 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 19 1 0.20 0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 0.21 20 1 0.08 -0.14 0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 21 1 0.12 -0.14 0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 22 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 23 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 49 50 51 A A A Frequencies -- 1441.6251 1557.3769 1607.2489 Red. masses -- 3.4401 8.7821 7.9798 Frc consts -- 4.2123 12.5498 12.1453 IR Inten -- 1.2831 17.1141 5.9545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.36 -0.02 0.02 0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.01 -0.36 -0.02 -0.02 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.04 0.00 -0.01 0.11 -0.09 0.22 0.05 -0.01 -0.04 9 1 0.04 0.00 -0.01 0.11 0.09 0.22 -0.05 -0.01 0.04 10 6 -0.04 0.21 -0.09 0.06 0.34 0.18 0.12 0.19 0.33 11 6 -0.04 -0.21 -0.09 0.06 -0.34 0.18 -0.12 0.19 -0.33 12 6 0.12 -0.02 0.20 -0.11 0.13 -0.19 0.16 -0.15 0.33 13 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.04 0.01 -0.04 14 6 -0.03 -0.01 -0.03 0.02 0.02 0.01 0.04 0.01 0.04 15 6 0.12 0.02 0.20 -0.11 -0.13 -0.19 -0.16 -0.15 -0.33 16 1 -0.23 -0.06 -0.38 -0.05 0.09 -0.09 -0.09 -0.14 -0.06 17 1 -0.11 0.20 -0.29 0.07 -0.05 0.02 -0.03 -0.32 0.05 18 1 -0.11 -0.20 -0.29 0.07 0.05 0.02 0.03 -0.32 -0.05 19 1 -0.23 0.06 -0.38 -0.05 -0.09 -0.09 0.09 -0.14 0.06 20 1 -0.06 0.09 -0.06 0.07 -0.10 0.08 0.03 -0.05 0.06 21 1 -0.14 0.13 -0.07 0.12 -0.11 0.04 0.16 -0.10 0.04 22 1 -0.06 -0.09 -0.06 0.07 0.10 0.08 -0.03 -0.05 -0.06 23 1 -0.14 -0.13 -0.07 0.12 0.11 0.04 -0.16 -0.10 -0.04 52 53 54 A A A Frequencies -- 2653.2026 2661.2391 2675.5179 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0321 69.6828 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 8 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 0.05 0.00 -0.07 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.17 21 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 22 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 23 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 55 56 57 A A A Frequencies -- 2699.4885 2737.0271 2738.5897 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9526 1.0306 25.6510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 5 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.04 -0.08 0.08 -0.09 0.18 -0.18 9 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 0.09 0.18 0.18 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.04 -0.01 13 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.01 14 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.01 15 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.01 16 1 0.00 0.00 0.00 0.05 0.32 -0.04 -0.08 -0.52 0.05 17 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 0.06 0.07 0.11 18 1 0.00 0.00 -0.01 0.03 -0.04 0.06 -0.06 0.07 -0.11 19 1 0.00 0.00 0.00 -0.05 0.32 0.04 0.08 -0.51 -0.05 20 1 0.00 0.00 0.00 -0.35 -0.13 0.15 -0.20 -0.07 0.08 21 1 0.00 0.00 0.01 0.03 -0.16 -0.43 0.02 -0.09 -0.26 22 1 0.00 0.00 0.00 0.35 -0.13 -0.15 0.20 -0.07 -0.08 23 1 0.00 0.00 0.01 -0.03 -0.16 0.43 -0.02 -0.09 0.26 58 59 60 A A A Frequencies -- 2738.7368 2742.8039 2748.2234 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7457 4.7802 IR Inten -- 39.2962 9.6955 204.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 -0.03 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.06 -0.13 0.13 0.21 -0.42 0.43 9 1 0.00 -0.01 -0.01 0.06 0.13 0.13 -0.21 -0.42 -0.43 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 13 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.00 16 1 0.02 0.17 -0.02 0.09 0.63 -0.07 -0.04 -0.28 0.03 17 1 0.00 0.00 0.00 -0.06 -0.08 -0.11 0.02 0.02 0.03 18 1 0.00 0.00 0.00 -0.06 0.08 -0.11 -0.02 0.02 -0.03 19 1 0.03 -0.17 -0.02 0.09 -0.63 -0.07 0.04 -0.28 -0.03 20 1 0.39 0.14 -0.16 -0.08 -0.03 0.04 -0.02 -0.01 0.01 21 1 -0.04 0.18 0.49 0.01 -0.04 -0.12 0.00 -0.01 -0.04 22 1 0.39 -0.14 -0.16 -0.08 0.03 0.04 0.02 -0.01 -0.01 23 1 -0.04 -0.18 0.49 0.01 0.04 -0.12 0.00 -0.01 0.04 61 62 63 A A A Frequencies -- 2754.8376 2758.5166 2769.1140 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0858 65.8349 57.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 0.44 -0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 9 1 -0.21 -0.44 -0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 10 6 0.01 0.00 0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 11 6 0.01 0.00 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 16 1 0.02 0.15 -0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 17 1 -0.08 -0.09 -0.14 0.28 0.34 0.52 0.28 0.33 0.50 18 1 -0.08 0.09 -0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 19 1 0.02 -0.15 -0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 20 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 21 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 22 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 23 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.921591668.829851815.09479 X 0.99938 0.00000 0.03515 Y 0.00000 1.00000 -0.00001 Z -0.03515 0.00001 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08144 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.0 (Joules/Mol) 112.09919 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.00 228.25 262.49 293.48 (Kelvin) 323.35 368.87 517.03 656.43 758.52 769.77 819.97 1000.92 1106.55 1119.62 1134.75 1185.67 1238.53 1240.44 1340.58 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.64 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.34 2074.17 2240.72 2312.47 3817.36 3828.92 3849.47 3883.96 3937.97 3940.21 3940.43 3946.28 3954.08 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525873D-66 -66.279119 -152.613311 Total V=0 0.776361D+16 15.890064 36.588224 Vib (Bot) 0.119119D-79 -79.924018 -184.031852 Vib (Bot) 1 0.267328D+01 0.427045 0.983308 Vib (Bot) 2 0.160397D+01 0.205198 0.472485 Vib (Bot) 3 0.127490D+01 0.105477 0.242870 Vib (Bot) 4 0.110000D+01 0.041394 0.095313 Vib (Bot) 5 0.976017D+00 -0.010543 -0.024275 Vib (Bot) 6 0.878373D+00 -0.056321 -0.129684 Vib (Bot) 7 0.758931D+00 -0.119798 -0.275845 Vib (Bot) 8 0.510271D+00 -0.292199 -0.672814 Vib (Bot) 9 0.373958D+00 -0.427177 -0.983611 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190240 Vib (Bot) 11 0.297524D+00 -0.526478 -1.212261 Vib (Bot) 12 0.270079D+00 -0.568508 -1.309039 Vib (V=0) 0.175859D+03 2.245165 5.169683 Vib (V=0) 1 0.321964D+01 0.507807 1.169270 Vib (V=0) 2 0.218010D+01 0.338476 0.779371 Vib (V=0) 3 0.186944D+01 0.271713 0.625641 Vib (V=0) 4 0.170831D+01 0.232566 0.535503 Vib (V=0) 5 0.159664D+01 0.203206 0.467899 Vib (V=0) 6 0.151071D+01 0.179182 0.412581 Vib (V=0) 7 0.140883D+01 0.148859 0.342761 Vib (V=0) 8 0.121441D+01 0.084364 0.194255 Vib (V=0) 9 0.112438D+01 0.050911 0.117228 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034157 0.078649 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598852D+06 5.777320 13.302770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001480 0.000002922 0.000001293 2 8 0.000000558 -0.000000449 -0.000000836 3 6 0.000000439 -0.000000378 -0.000000393 4 6 -0.000000710 -0.000001705 -0.000000502 5 1 0.000000118 0.000000001 0.000000013 6 1 0.000000015 0.000000006 0.000000104 7 8 -0.000001209 0.000000324 0.000000708 8 1 0.000000895 -0.000000077 0.000000297 9 1 -0.000001223 -0.000000616 -0.000000463 10 6 -0.000000266 0.000008807 0.000001049 11 6 -0.000000710 -0.000009217 0.000001084 12 6 0.000000467 -0.000000535 -0.000001632 13 6 0.000000009 -0.000000024 0.000000322 14 6 -0.000000045 0.000000356 0.000000233 15 6 0.000000483 0.000000752 -0.000001583 16 1 -0.000000441 0.000000219 -0.000000234 17 1 0.000000138 -0.000000298 0.000000092 18 1 0.000000224 0.000000197 0.000000242 19 1 -0.000000183 -0.000000290 0.000000135 20 1 -0.000000056 0.000000158 -0.000000042 21 1 -0.000000052 -0.000000065 -0.000000066 22 1 -0.000000022 0.000000047 0.000000143 23 1 0.000000091 -0.000000133 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009217 RMS 0.000001684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008354 RMS 0.000000773 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09659 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49367 0.51817 0.57762 Eigenvectors required to have negative eigenvalues: R11 R4 R2 R12 R15 1 0.59100 0.59096 -0.15915 0.15653 -0.14129 R13 D7 D5 D29 D2 1 -0.14128 -0.13940 0.13939 -0.11095 0.11094 Angle between quadratic step and forces= 79.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R2 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R3 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R4 4.04793 0.00000 0.00000 -0.00008 -0.00008 4.04785 R5 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R6 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R7 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R8 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R9 2.66727 0.00000 0.00000 -0.00001 -0.00001 2.66726 R10 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R11 4.04777 0.00000 0.00000 0.00008 0.00008 4.04785 R12 2.66061 0.00001 0.00000 0.00002 0.00002 2.66063 R13 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62361 0.00000 0.00000 -0.00001 -0.00001 2.62360 R16 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R17 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R18 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R23 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R24 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R25 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 A1 1.90620 0.00000 0.00000 -0.00001 -0.00001 1.90620 A2 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A3 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A4 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A5 1.88253 0.00000 0.00000 0.00001 0.00001 1.88255 A6 1.53309 0.00000 0.00000 0.00005 0.00005 1.53314 A7 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A8 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A9 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A10 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A11 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A12 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A13 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A14 1.90619 0.00000 0.00000 0.00000 0.00000 1.90620 A15 2.29952 0.00000 0.00000 0.00001 0.00001 2.29954 A16 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A17 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A18 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A19 1.53319 0.00000 0.00000 -0.00004 -0.00004 1.53314 A20 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A21 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A22 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A23 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A24 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A25 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A26 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A27 1.70229 0.00000 0.00000 -0.00002 -0.00002 1.70227 A28 1.66230 0.00000 0.00000 0.00000 0.00000 1.66230 A29 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A30 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A31 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A32 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A33 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A34 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A35 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A36 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A37 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A38 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A39 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A40 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A41 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A42 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A43 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A44 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A45 1.70225 0.00000 0.00000 0.00002 0.00002 1.70227 A46 1.66229 0.00000 0.00000 0.00001 0.00001 1.66230 A47 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A48 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A49 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A50 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 D1 0.09647 0.00000 0.00000 0.00003 0.00003 0.09651 D2 2.77841 0.00000 0.00000 -0.00003 -0.00003 2.77837 D3 -1.89192 0.00000 0.00000 0.00002 0.00002 -1.89190 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 2.55547 0.00000 0.00000 0.00004 0.00004 2.55551 D6 -1.92000 0.00000 0.00000 -0.00002 -0.00002 -1.92002 D7 -2.55557 0.00000 0.00000 0.00005 0.00005 -2.55551 D8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D9 1.80759 0.00000 0.00000 0.00006 0.00006 1.80765 D10 1.92004 0.00000 0.00000 -0.00002 -0.00002 1.92002 D11 -1.80770 0.00000 0.00000 0.00005 0.00005 -1.80765 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 1.00652 0.00000 0.00000 0.00001 0.00001 1.00654 D14 3.12264 0.00000 0.00000 0.00002 0.00002 3.12265 D15 -1.12309 0.00000 0.00000 0.00002 0.00002 -1.12307 D16 -0.99935 0.00000 0.00000 0.00001 0.00001 -0.99933 D17 1.11677 0.00000 0.00000 0.00002 0.00002 1.11678 D18 -3.12896 0.00000 0.00000 0.00002 0.00002 -3.12894 D19 2.95430 0.00000 0.00000 0.00001 0.00001 2.95431 D20 -1.21277 0.00000 0.00000 0.00002 0.00002 -1.21276 D21 0.82469 0.00000 0.00000 0.00002 0.00002 0.82470 D22 1.88899 0.00000 0.00000 -0.00003 -0.00003 1.88896 D23 -2.17548 0.00000 0.00000 -0.00003 -0.00003 -2.17551 D24 -0.15263 0.00000 0.00000 -0.00003 -0.00003 -0.15266 D25 0.15265 0.00000 0.00000 0.00001 0.00001 0.15266 D26 -1.88897 0.00000 0.00000 0.00001 0.00001 -1.88896 D27 2.17550 0.00000 0.00000 0.00001 0.00001 2.17551 D28 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D29 -2.77833 0.00000 0.00000 -0.00005 -0.00005 -2.77837 D30 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D31 0.99932 0.00000 0.00000 0.00002 0.00002 0.99933 D32 -1.11680 0.00000 0.00000 0.00002 0.00002 -1.11678 D33 3.12893 0.00000 0.00000 0.00002 0.00002 3.12894 D34 -1.00655 0.00000 0.00000 0.00002 0.00002 -1.00654 D35 -3.12267 0.00000 0.00000 0.00002 0.00002 -3.12265 D36 1.12306 0.00000 0.00000 0.00002 0.00002 1.12307 D37 -2.95432 0.00000 0.00000 0.00001 0.00001 -2.95431 D38 1.21274 0.00000 0.00000 0.00001 0.00001 1.21276 D39 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82470 D40 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D41 -2.95169 0.00000 0.00000 0.00002 0.00002 -2.95167 D42 2.95165 0.00000 0.00000 0.00002 0.00002 2.95167 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D45 -0.61835 0.00000 0.00000 -0.00002 -0.00002 -0.61837 D46 2.95062 0.00000 0.00000 0.00000 0.00000 2.95063 D47 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D48 2.71464 0.00000 0.00000 -0.00002 -0.00002 2.71462 D49 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D50 -1.13626 0.00000 0.00000 0.00000 0.00000 -1.13626 D51 0.61838 0.00000 0.00000 -0.00001 -0.00001 0.61837 D52 -2.95065 0.00000 0.00000 0.00002 0.00002 -2.95063 D53 1.81393 0.00000 0.00000 0.00001 0.00001 1.81394 D54 -2.71461 0.00000 0.00000 0.00000 0.00000 -2.71462 D55 -0.00046 0.00000 0.00000 0.00003 0.00003 -0.00043 D56 1.18888 0.00000 0.00000 -0.00003 -0.00003 1.18885 D57 -2.99030 0.00000 0.00000 -0.00003 -0.00003 -2.99033 D58 -0.98578 0.00000 0.00000 -0.00003 -0.00003 -0.98582 D59 -0.58841 0.00000 0.00000 -0.00001 -0.00001 -0.58842 D60 1.51559 0.00000 0.00000 -0.00001 -0.00001 1.51558 D61 -2.76307 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D62 2.96173 0.00000 0.00000 -0.00004 -0.00004 2.96169 D63 -1.21744 0.00000 0.00000 -0.00004 -0.00004 -1.21749 D64 0.78707 0.00000 0.00000 -0.00004 -0.00004 0.78703 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 D67 -2.18112 0.00000 0.00000 0.00001 0.00001 -2.18111 D68 -2.08832 0.00000 0.00000 0.00001 0.00001 -2.08831 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.01376 0.00000 0.00000 0.00001 0.00001 2.01377 D71 2.18110 0.00000 0.00000 0.00001 0.00001 2.18111 D72 -2.01378 0.00000 0.00000 0.00001 0.00001 -2.01377 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -1.18882 0.00000 0.00000 -0.00003 -0.00003 -1.18885 D75 0.58842 0.00000 0.00000 0.00000 0.00000 0.58842 D76 -2.96167 0.00000 0.00000 -0.00002 -0.00002 -2.96170 D77 2.99036 0.00000 0.00000 -0.00003 -0.00003 2.99033 D78 -1.51559 0.00000 0.00000 0.00000 0.00000 -1.51558 D79 1.21751 0.00000 0.00000 -0.00002 -0.00002 1.21749 D80 0.98585 0.00000 0.00000 -0.00003 -0.00003 0.98582 D81 2.76308 0.00000 0.00000 0.00000 0.00000 2.76308 D82 -0.78701 0.00000 0.00000 -0.00002 -0.00002 -0.78703 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.429377D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0732 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1421 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4531 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0979 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4531 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4115 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,12) 2.142 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4079 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3883 -DE/DX = 0.0 ! ! R14 R(10,18) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,22) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1057 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1113 -DE/DX = 0.0 ! ! R24 R(14,21) 1.1057 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2174 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5742 -DE/DX = 0.0 ! ! A3 A(2,1,15) 101.9214 -DE/DX = 0.0 ! ! A4 A(4,1,9) 131.7549 -DE/DX = 0.0 ! ! A5 A(4,1,15) 107.8612 -DE/DX = 0.0 ! ! A6 A(9,1,15) 87.8397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.1302 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.7137 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.0663 -DE/DX = 0.0 ! ! A10 A(2,3,7) 106.4975 -DE/DX = 0.0 ! ! A11 A(5,3,6) 116.3556 -DE/DX = 0.0 ! ! A12 A(5,3,7) 108.7139 -DE/DX = 0.0 ! ! A13 A(6,3,7) 108.0663 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.2168 -DE/DX = 0.0 ! ! A15 A(1,4,8) 131.7528 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.8627 -DE/DX = 0.0 ! ! A17 A(7,4,8) 111.5728 -DE/DX = 0.0 ! ! A18 A(7,4,12) 101.9215 -DE/DX = 0.0 ! ! A19 A(8,4,12) 87.8451 -DE/DX = 0.0 ! ! A20 A(3,7,4) 107.1303 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0436 -DE/DX = 0.0 ! ! A22 A(11,10,18) 120.1471 -DE/DX = 0.0 ! ! A23 A(15,10,18) 120.8887 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0435 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1471 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8886 -DE/DX = 0.0 ! ! A27 A(4,12,11) 97.5338 -DE/DX = 0.0 ! ! A28 A(4,12,13) 95.2427 -DE/DX = 0.0 ! ! A29 A(4,12,16) 98.1066 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0056 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.1233 -DE/DX = 0.0 ! ! A32 A(13,12,16) 115.5095 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.809 -DE/DX = 0.0 ! ! A34 A(12,13,22) 107.6439 -DE/DX = 0.0 ! ! A35 A(12,13,23) 111.0932 -DE/DX = 0.0 ! ! A36 A(14,13,22) 109.2087 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.4163 -DE/DX = 0.0 ! ! A38 A(22,13,23) 105.3412 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8093 -DE/DX = 0.0 ! ! A40 A(13,14,20) 109.2085 -DE/DX = 0.0 ! ! A41 A(13,14,21) 110.4164 -DE/DX = 0.0 ! ! A42 A(15,14,20) 107.6438 -DE/DX = 0.0 ! ! A43 A(15,14,21) 111.0932 -DE/DX = 0.0 ! ! A44 A(20,14,21) 105.3413 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.5315 -DE/DX = 0.0 ! ! A46 A(1,15,14) 95.2422 -DE/DX = 0.0 ! ! A47 A(1,15,19) 98.1065 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.0059 -DE/DX = 0.0 ! ! A49 A(10,15,19) 120.124 -DE/DX = 0.0 ! ! A50 A(14,15,19) 115.5098 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 5.5276 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 159.1911 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -108.3989 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 146.4176 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -110.0078 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) -146.4233 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) -0.0071 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) 103.5674 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) 110.0102 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) -103.5736 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.0009 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.6695 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) 178.9139 -DE/DX = 0.0 ! ! D15 D(2,1,15,19) -64.3483 -DE/DX = 0.0 ! ! D16 D(4,1,15,10) -57.2584 -DE/DX = 0.0 ! ! D17 D(4,1,15,14) 63.9861 -DE/DX = 0.0 ! ! D18 D(4,1,15,19) -179.2762 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) 169.2688 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -69.4867 -DE/DX = 0.0 ! ! D21 D(9,1,15,19) 47.2511 -DE/DX = 0.0 ! ! D22 D(1,2,3,5) 108.2311 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -124.6461 -DE/DX = 0.0 ! ! D24 D(1,2,3,7) -8.7452 -DE/DX = 0.0 ! ! D25 D(2,3,7,4) 8.7461 -DE/DX = 0.0 ! ! D26 D(5,3,7,4) -108.23 -DE/DX = 0.0 ! ! D27 D(6,3,7,4) 124.647 -DE/DX = 0.0 ! ! D28 D(1,4,7,3) -5.53 -DE/DX = 0.0 ! ! D29 D(8,4,7,3) -159.1864 -DE/DX = 0.0 ! ! D30 D(12,4,7,3) 108.398 -DE/DX = 0.0 ! ! D31 D(1,4,12,11) 57.2566 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) -63.9881 -DE/DX = 0.0 ! ! D33 D(1,4,12,16) 179.2743 -DE/DX = 0.0 ! ! D34 D(7,4,12,11) -57.6712 -DE/DX = 0.0 ! ! D35 D(7,4,12,13) -178.9159 -DE/DX = 0.0 ! ! D36 D(7,4,12,16) 64.3465 -DE/DX = 0.0 ! ! D37 D(8,4,12,11) -169.2703 -DE/DX = 0.0 ! ! D38 D(8,4,12,13) 69.485 -DE/DX = 0.0 ! ! D39 D(8,4,12,16) -47.2526 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0014 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -169.1194 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 169.1171 -DE/DX = 0.0 ! ! D43 D(18,10,11,17) -0.0009 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) 65.1028 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -35.4286 -DE/DX = 0.0 ! ! D46 D(11,10,15,19) 169.0582 -DE/DX = 0.0 ! ! D47 D(18,10,15,1) -103.9313 -DE/DX = 0.0 ! ! D48 D(18,10,15,14) 155.5372 -DE/DX = 0.0 ! ! D49 D(18,10,15,19) 0.0241 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) -65.1029 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 35.4305 -DE/DX = 0.0 ! ! D52 D(10,11,12,16) -169.0597 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) 103.9308 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -155.5359 -DE/DX = 0.0 ! ! D55 D(17,11,12,16) -0.0261 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) 68.1176 -DE/DX = 0.0 ! ! D57 D(4,12,13,22) -171.3317 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) -56.4812 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -33.7135 -DE/DX = 0.0 ! ! D60 D(11,12,13,22) 86.8371 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -158.3124 -DE/DX = 0.0 ! ! D62 D(16,12,13,14) 169.6949 -DE/DX = 0.0 ! ! D63 D(16,12,13,22) -69.7544 -DE/DX = 0.0 ! ! D64 D(16,12,13,23) 45.096 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0005 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 119.6506 -DE/DX = 0.0 ! ! D67 D(12,13,14,21) -124.9689 -DE/DX = 0.0 ! ! D68 D(22,13,14,15) -119.6518 -DE/DX = 0.0 ! ! D69 D(22,13,14,20) -0.0007 -DE/DX = 0.0 ! ! D70 D(22,13,14,21) 115.3798 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 124.9677 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3812 -DE/DX = 0.0 ! ! D73 D(23,13,14,21) -0.0007 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) -68.1144 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 33.7138 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) -169.6913 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) 171.3352 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -86.8366 -DE/DX = 0.0 ! ! D79 D(20,14,15,19) 69.7582 -DE/DX = 0.0 ! ! D80 D(21,14,15,1) 56.4848 -DE/DX = 0.0 ! ! D81 D(21,14,15,10) 158.313 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:12:15 2016.