Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 4 TS comp\SJ18152=2TS4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 -1.30024 -0.65392 0.01702 C 0.89487 -0.737 -0.10369 H -1.70076 -1.21568 0.89006 H 1.34084 -1.33034 0.72601 C 1.66102 0.55613 -0.21626 C -1.96216 0.69612 -0.02018 O 2.4411 1.00492 0.58771 O -1.64983 1.71561 0.54461 O -3.10631 0.60312 -0.78112 O 1.40808 1.16942 -1.42 C -3.9005 1.81378 -0.9111 H -4.06822 2.26573 0.07228 H -3.37603 2.50885 -1.57387 H -4.82911 1.44307 -1.35743 C 2.0247 2.47156 -1.62283 H 1.86238 2.64856 -2.6905 H 1.50062 3.204 -0.99913 H 3.08865 2.43225 -1.36717 C -0.97419 -1.46779 -1.30081 H -1.8066 -1.80662 -1.87184 C 0.36472 -1.51916 -1.37346 H 1.09542 -1.92485 -2.03207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1127 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.504 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5828 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1133 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5073 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.5828 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.2068 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.2066 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.3772 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4537 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.455 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.095 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0648 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.3419 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0641 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5274 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1417 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 74.298 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 108.3098 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 117.8905 calculate D2E/DX2 analytically ! ! A6 A(6,1,19) 122.1139 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 112.268 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.6121 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 74.2447 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 108.0168 calculate D2E/DX2 analytically ! ! A11 A(4,2,21) 117.9499 calculate D2E/DX2 analytically ! ! A12 A(5,2,21) 122.2974 calculate D2E/DX2 analytically ! ! A13 A(2,5,7) 126.7185 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 110.7738 calculate D2E/DX2 analytically ! ! A15 A(7,5,10) 122.445 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 129.2662 calculate D2E/DX2 analytically ! ! A17 A(1,6,9) 108.582 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 122.0539 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 116.5524 calculate D2E/DX2 analytically ! ! A20 A(5,10,15) 116.3232 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 110.3075 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 108.7415 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 102.5803 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.8003 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 112.0763 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.001 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 102.5854 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 108.4368 calculate D2E/DX2 analytically ! ! A29 A(10,15,18) 110.3114 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.1082 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.1927 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8502 calculate D2E/DX2 analytically ! ! A33 A(1,19,20) 116.6845 calculate D2E/DX2 analytically ! ! A34 A(1,19,21) 105.682 calculate D2E/DX2 analytically ! ! A35 A(20,19,21) 137.6311 calculate D2E/DX2 analytically ! ! A36 A(2,21,19) 105.7752 calculate D2E/DX2 analytically ! ! A37 A(2,21,22) 117.0614 calculate D2E/DX2 analytically ! ! A38 A(19,21,22) 137.1627 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.1211 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -127.2838 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,21) 114.1287 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 127.2921 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.1294 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,21) -118.458 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,4) -114.2916 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,5) 118.5457 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -0.0417 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -43.0104 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 140.5885 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 86.3842 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,9) -90.0169 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,8) -131.4835 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,9) 52.1154 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,20) -179.4875 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,21) 0.0492 calculate D2E/DX2 analytically ! ! D18 D(3,1,19,20) 72.9652 calculate D2E/DX2 analytically ! ! D19 D(3,1,19,21) -107.498 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,20) -65.7844 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,21) 113.7524 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,7) 115.9631 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,10) -66.8822 calculate D2E/DX2 analytically ! ! D24 D(4,2,5,7) -13.185 calculate D2E/DX2 analytically ! ! D25 D(4,2,5,10) 163.9697 calculate D2E/DX2 analytically ! ! D26 D(21,2,5,7) -155.246 calculate D2E/DX2 analytically ! ! D27 D(21,2,5,10) 21.9087 calculate D2E/DX2 analytically ! ! D28 D(1,2,21,19) 0.0492 calculate D2E/DX2 analytically ! ! D29 D(1,2,21,22) 179.7979 calculate D2E/DX2 analytically ! ! D30 D(4,2,21,19) 107.2685 calculate D2E/DX2 analytically ! ! D31 D(4,2,21,22) -72.9829 calculate D2E/DX2 analytically ! ! D32 D(5,2,21,19) -114.1748 calculate D2E/DX2 analytically ! ! D33 D(5,2,21,22) 65.5739 calculate D2E/DX2 analytically ! ! D34 D(2,5,10,15) 176.3892 calculate D2E/DX2 analytically ! ! D35 D(7,5,10,15) -6.3132 calculate D2E/DX2 analytically ! ! D36 D(1,6,9,11) 178.8424 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,11) 2.1295 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,12) -48.8639 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,13) 72.8316 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,14) -168.4145 calculate D2E/DX2 analytically ! ! D41 D(5,10,15,16) 168.5287 calculate D2E/DX2 analytically ! ! D42 D(5,10,15,17) -72.7262 calculate D2E/DX2 analytically ! ! D43 D(5,10,15,18) 48.8378 calculate D2E/DX2 analytically ! ! D44 D(1,19,21,2) -0.0684 calculate D2E/DX2 analytically ! ! D45 D(1,19,21,22) -179.7393 calculate D2E/DX2 analytically ! ! D46 D(20,19,21,2) 179.3174 calculate D2E/DX2 analytically ! ! D47 D(20,19,21,22) -0.3535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300240 -0.653920 0.017021 2 6 0 0.894874 -0.736997 -0.103688 3 1 0 -1.700760 -1.215684 0.890056 4 1 0 1.340838 -1.330337 0.726008 5 6 0 1.661022 0.556128 -0.216256 6 6 0 -1.962155 0.696123 -0.020176 7 8 0 2.441103 1.004922 0.587712 8 8 0 -1.649833 1.715606 0.544606 9 8 0 -3.106313 0.603119 -0.781117 10 8 0 1.408078 1.169419 -1.420003 11 6 0 -3.900496 1.813776 -0.911095 12 1 0 -4.068220 2.265729 0.072277 13 1 0 -3.376032 2.508847 -1.573867 14 1 0 -4.829106 1.443069 -1.357426 15 6 0 2.024695 2.471564 -1.622826 16 1 0 1.862382 2.648562 -2.690501 17 1 0 1.500624 3.203999 -0.999135 18 1 0 3.088653 2.432248 -1.367171 19 6 0 -0.974187 -1.467793 -1.300809 20 1 0 -1.806603 -1.806623 -1.871843 21 6 0 0.364723 -1.519165 -1.373455 22 1 0 1.095424 -1.924846 -2.032071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 H 1.112738 2.820281 0.000000 4 H 2.817002 1.113253 3.048176 0.000000 5 C 3.207446 1.507258 3.957881 2.132869 0.000000 6 C 1.504038 3.197409 2.133508 3.946276 3.631179 7 O 4.132202 2.429638 4.709303 2.585178 1.206775 8 O 2.452593 3.593199 2.952015 4.272563 3.589577 9 O 2.340742 4.273678 2.841908 5.078074 4.800913 10 O 3.567155 2.372864 4.548622 3.295249 1.374450 11 C 3.703006 5.491259 4.154589 6.327491 5.744125 12 H 4.023570 5.803416 4.288807 6.528167 5.985834 13 H 4.104014 5.562155 4.769652 6.502125 5.570291 14 H 4.328899 6.252080 4.680458 7.078184 6.649113 15 C 4.849015 3.725472 5.812864 4.520966 2.404078 16 H 5.314061 4.369174 6.359935 5.270311 3.246647 17 H 4.874521 4.086589 5.775076 4.854055 2.765836 18 H 5.541011 4.056251 6.429694 4.646859 2.623464 19 C 1.582838 2.336782 2.321929 3.079971 3.495259 20 H 2.270007 3.401243 2.826393 4.108779 4.510874 21 C 2.335417 1.582768 3.079254 2.322973 2.706721 22 H 3.399005 2.273734 4.106140 2.832079 3.126070 6 7 8 9 10 6 C 0.000000 7 O 4.455735 0.000000 8 O 1.206594 4.152432 0.000000 9 O 1.377236 5.727911 2.261969 0.000000 10 O 3.679945 2.263873 3.675436 4.594410 0.000000 11 C 2.408329 6.566320 2.682198 1.453723 5.371699 12 H 2.628254 6.650308 2.524743 2.101861 5.780886 13 H 2.774702 6.385396 2.845509 2.081586 4.970458 14 H 3.250473 7.538666 3.714805 2.001415 6.243498 15 C 4.649264 2.685314 4.332597 5.525107 1.454969 16 H 5.056653 3.712567 4.865386 5.702413 2.002104 17 H 4.386188 2.870283 3.811015 5.294901 2.079714 18 H 5.508102 2.505623 5.159624 6.485891 2.102822 19 C 2.701598 4.620069 3.741134 3.017402 3.555880 20 H 3.117146 5.656607 4.274330 2.947165 4.403993 21 C 3.486148 3.811633 4.266279 4.111331 2.884309 22 H 4.501776 4.154233 5.237231 5.060641 3.169677 11 12 13 14 15 11 C 0.000000 12 H 1.095177 0.000000 13 H 1.094282 1.802227 0.000000 14 H 1.094966 1.816526 1.814980 0.000000 15 C 6.003927 6.327666 5.401078 6.935621 0.000000 16 H 6.088836 6.553743 5.357927 6.928659 1.094351 17 H 5.577865 5.748069 4.959368 6.579873 1.095492 18 H 7.031268 7.302094 6.468443 7.979316 1.094948 19 C 4.414052 5.039602 4.653717 4.830810 4.961403 20 H 4.291237 5.047629 4.601649 4.467734 5.748368 21 C 5.432712 6.005543 5.500754 5.979210 4.329389 22 H 6.339803 6.975128 6.313597 6.848215 4.512144 16 17 18 19 20 16 H 0.000000 17 H 1.816617 0.000000 18 H 1.817068 1.803576 0.000000 19 C 5.188617 5.295407 5.632175 0.000000 20 H 5.829264 6.066770 6.495094 1.064801 0.000000 21 C 4.620340 4.872234 4.799322 1.341863 2.246259 22 H 4.683782 5.247494 4.837284 2.242082 2.908850 21 22 21 C 0.000000 22 H 1.064085 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.938561 1.223705 0.577350 2 6 0 -1.258630 1.301850 0.498309 3 1 0 1.354271 1.785758 1.443067 4 1 0 -1.690142 1.893575 1.336754 5 6 0 -2.023833 0.007058 0.399294 6 6 0 1.602718 -0.124795 0.526596 7 8 0 -2.787521 -0.444093 1.217554 8 8 0 1.303469 -1.145393 1.096420 9 8 0 2.732040 -0.028631 -0.255812 10 8 0 -1.792347 -0.604792 -0.809494 11 6 0 3.526367 -1.237377 -0.401729 12 1 0 3.713717 -1.689648 0.577946 13 1 0 2.991021 -1.933170 -1.054974 14 1 0 4.445509 -0.864229 -0.865290 15 6 0 -2.409736 -1.908198 -1.001587 16 1 0 -2.267277 -2.084061 -2.072279 17 1 0 -1.872280 -2.639879 -0.388491 18 1 0 -3.468746 -1.871497 -0.725793 19 6 0 0.585751 2.037772 -0.733449 20 1 0 1.406428 2.378912 -1.319893 21 6 0 -0.754408 2.086135 -0.780680 22 1 0 -1.498375 2.490616 -1.425028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3198177 0.5993651 0.5012507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2027765895 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.120559794528 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=3.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.72D-04 Max=1.04D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.35D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=5.39D-05 Max=5.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.80D-06 Max=8.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.88D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 65 RMS=3.82D-07 Max=3.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.60D-08 Max=5.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-08 Max=9.44D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.10D-08 NDo= 69 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18596 -1.18027 -1.12593 -1.12089 -1.05261 Alpha occ. eigenvalues -- -0.98394 -0.95968 -0.88843 -0.87379 -0.77619 Alpha occ. eigenvalues -- -0.75607 -0.71218 -0.64848 -0.63851 -0.62060 Alpha occ. eigenvalues -- -0.61452 -0.61056 -0.59417 -0.59236 -0.54567 Alpha occ. eigenvalues -- -0.53262 -0.52569 -0.51958 -0.51658 -0.48686 Alpha occ. eigenvalues -- -0.48166 -0.46142 -0.42391 -0.42080 -0.41468 Alpha occ. eigenvalues -- -0.40687 -0.38698 -0.37015 Alpha virt. eigenvalues -- -0.05163 0.01218 0.02028 0.03740 0.04729 Alpha virt. eigenvalues -- 0.05006 0.09043 0.10716 0.11219 0.12334 Alpha virt. eigenvalues -- 0.12606 0.13151 0.16519 0.17310 0.17739 Alpha virt. eigenvalues -- 0.18314 0.18774 0.18959 0.19157 0.19517 Alpha virt. eigenvalues -- 0.19646 0.20373 0.20746 0.20970 0.21075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.827542 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825743 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.399364 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.397997 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.498089 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.489824 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.432960 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.418889 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176779 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847697 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843025 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179798 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844717 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848127 19 C 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 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.117975 0.000000 0.000000 0.000000 20 H 0.000000 0.832463 0.000000 0.000000 21 C 0.000000 0.000000 4.109607 0.000000 22 H 0.000000 0.000000 0.000000 0.836560 Mulliken charges: 1 1 C -0.177556 2 C -0.195103 3 H 0.172458 4 H 0.174257 5 C 0.600636 6 C 0.602003 7 O -0.498089 8 O -0.489824 9 O -0.432960 10 O -0.418889 11 C -0.176779 12 H 0.152303 13 H 0.147709 14 H 0.156975 15 C -0.179798 16 H 0.155283 17 H 0.152106 18 H 0.151873 19 C -0.117975 20 H 0.167537 21 C -0.109607 22 H 0.163440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005098 2 C -0.020846 5 C 0.600636 6 C 0.602003 7 O -0.498089 8 O -0.489824 9 O -0.432960 10 O -0.418889 11 C 0.280208 15 C 0.279464 19 C 0.049562 21 C 0.053833 APT charges: 1 1 C -0.177556 2 C -0.195103 3 H 0.172458 4 H 0.174257 5 C 0.600636 6 C 0.602003 7 O -0.498089 8 O -0.489824 9 O -0.432960 10 O -0.418889 11 C -0.176779 12 H 0.152303 13 H 0.147709 14 H 0.156975 15 C -0.179798 16 H 0.155283 17 H 0.152106 18 H 0.151873 19 C -0.117975 20 H 0.167537 21 C -0.109607 22 H 0.163440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005098 2 C -0.020846 5 C 0.600636 6 C 0.602003 7 O -0.498089 8 O -0.489824 9 O -0.432960 10 O -0.418889 11 C 0.280208 15 C 0.279464 19 C 0.049562 21 C 0.053833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0521 Y= 1.4402 Z= -2.5214 Tot= 3.5557 N-N= 4.152027765895D+02 E-N=-7.465792040216D+02 KE=-3.921028680956D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.115 5.392 52.420 -15.932 -6.990 52.827 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 0.058336065 -0.019135119 -0.033315785 2 6 -0.061360388 -0.012573157 -0.026475640 3 1 0.014903134 0.000988276 -0.009533912 4 1 -0.015598186 0.002048450 -0.008195885 5 6 -0.020319177 -0.015493813 -0.006082659 6 6 0.018115323 -0.011952717 -0.003789514 7 8 0.000976238 0.000977498 0.002763216 8 8 0.000772287 -0.000973918 -0.000254490 9 8 -0.000330754 -0.001330600 -0.001206791 10 8 -0.001217047 0.000182994 0.000948544 11 6 -0.000262641 0.000021722 -0.000089128 12 1 0.000020232 -0.000000918 -0.000004338 13 1 0.000025710 -0.000000970 0.000035550 14 1 -0.000014670 -0.000017338 0.000015239 15 6 -0.000116176 -0.000487479 -0.000152252 16 1 0.000024522 0.000150822 0.000004365 17 1 0.000129605 -0.000032529 -0.000207043 18 1 0.000016403 0.000049043 -0.000007371 19 6 0.005916852 0.032227116 0.047362330 20 1 0.002274914 -0.003651595 -0.005359930 21 6 0.000821616 0.032398085 0.048550200 22 1 -0.003113862 -0.003393856 -0.005004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.061360388 RMS 0.016579635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077750982 RMS 0.011702435 Search for a saddle point. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02471 0.00005 0.00017 0.00040 0.00115 Eigenvalues --- 0.00322 0.00950 0.01130 0.01473 0.01529 Eigenvalues --- 0.01630 0.02137 0.02186 0.02535 0.03265 Eigenvalues --- 0.03597 0.03751 0.04453 0.04497 0.05040 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07820 Eigenvalues --- 0.08046 0.11237 0.11354 0.12378 0.12777 Eigenvalues --- 0.13086 0.14243 0.14289 0.14856 0.14873 Eigenvalues --- 0.16011 0.16941 0.18443 0.21296 0.21555 Eigenvalues --- 0.21869 0.24445 0.24991 0.25871 0.25880 Eigenvalues --- 0.26276 0.26302 0.27683 0.27699 0.28074 Eigenvalues --- 0.28305 0.34509 0.35684 0.37443 0.37868 Eigenvalues --- 0.50127 0.50545 0.60018 0.91948 0.92326 Eigenvectors required to have negative eigenvalues: R1 A36 A9 A3 A34 1 0.87243 0.15675 -0.15632 -0.15522 0.15478 D26 D27 D14 D15 A38 1 -0.10482 -0.09644 0.09194 0.08902 -0.08900 RFO step: Lambda0=5.021607650D-02 Lambda=-4.83831505D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05135722 RMS(Int)= 0.00180044 Iteration 2 RMS(Cart)= 0.00422299 RMS(Int)= 0.00054663 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00054663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.07775 0.00000 0.21570 0.21422 4.37162 R2 2.10277 -0.01334 0.00000 -0.01727 -0.01727 2.08550 R3 2.84222 -0.02073 0.00000 -0.02240 -0.02240 2.81982 R4 2.99113 -0.05439 0.00000 -0.09450 -0.09403 2.89710 R5 2.10374 -0.01345 0.00000 -0.01699 -0.01699 2.08675 R6 2.84830 -0.02279 0.00000 -0.03174 -0.03174 2.81656 R7 2.99100 -0.05416 0.00000 -0.09362 -0.09315 2.89785 R8 2.28048 0.00284 0.00000 0.00357 0.00357 2.28405 R9 2.59733 -0.00036 0.00000 0.00378 0.00378 2.60111 R10 2.28013 -0.00074 0.00000 -0.00005 -0.00005 2.28009 R11 2.60260 0.00125 0.00000 0.00341 0.00341 2.60601 R12 2.74714 0.00013 0.00000 -0.00024 -0.00024 2.74689 R13 2.74949 -0.00021 0.00000 -0.00110 -0.00110 2.74839 R14 2.06959 -0.00001 0.00000 -0.00005 -0.00005 2.06954 R15 2.06789 -0.00001 0.00000 -0.00002 -0.00002 2.06787 R16 2.06919 0.00001 0.00000 0.00007 0.00007 2.06926 R17 2.06802 0.00002 0.00000 -0.00001 -0.00001 2.06802 R18 2.07018 -0.00020 0.00000 -0.00014 -0.00014 2.07004 R19 2.06915 0.00001 0.00000 0.00016 0.00016 2.06931 R20 2.01218 0.00226 0.00000 0.01405 0.01405 2.02623 R21 2.53575 -0.02226 0.00000 -0.00546 -0.00398 2.53177 R22 2.01083 0.00225 0.00000 0.01431 0.01431 2.02514 A1 1.96397 -0.00490 0.00000 -0.02608 -0.02528 1.93870 A2 2.06196 -0.00707 0.00000 -0.02574 -0.02535 2.03661 A3 1.29675 0.00481 0.00000 -0.04638 -0.04773 1.24902 A4 1.89036 0.00972 0.00000 0.04631 0.04524 1.93560 A5 2.05758 -0.00226 0.00000 0.01295 0.01127 2.06884 A6 2.13129 -0.00436 0.00000 0.00015 -0.00126 2.13003 A7 1.95945 -0.00464 0.00000 -0.02183 -0.02108 1.93836 A8 2.07017 -0.00710 0.00000 -0.02895 -0.02839 2.04178 A9 1.29581 0.00424 0.00000 -0.04815 -0.04940 1.24641 A10 1.88525 0.00939 0.00000 0.04495 0.04382 1.92907 A11 2.05861 -0.00222 0.00000 0.01040 0.00882 2.06743 A12 2.13449 -0.00376 0.00000 0.00510 0.00340 2.13789 A13 2.21165 -0.00029 0.00000 0.00411 0.00410 2.21575 A14 1.93337 -0.00105 0.00000 0.00106 0.00104 1.93441 A15 2.13707 0.00138 0.00000 -0.00474 -0.00475 2.13232 A16 2.25612 -0.00011 0.00000 0.00190 0.00189 2.25801 A17 1.89511 -0.00197 0.00000 -0.00196 -0.00196 1.89315 A18 2.13024 0.00209 0.00000 0.00036 0.00035 2.13060 A19 2.03422 0.00044 0.00000 0.00045 0.00045 2.03467 A20 2.03022 0.00069 0.00000 -0.00052 -0.00052 2.02970 A21 1.92523 -0.00002 0.00000 -0.00005 -0.00005 1.92518 A22 1.89790 -0.00002 0.00000 0.00009 0.00009 1.89799 A23 1.79036 0.00000 0.00000 -0.00005 -0.00005 1.79031 A24 1.93383 -0.00001 0.00000 -0.00003 -0.00003 1.93380 A25 1.95610 0.00001 0.00000 -0.00010 -0.00010 1.95600 A26 1.95479 0.00004 0.00000 0.00013 0.00013 1.95492 A27 1.79045 0.00018 0.00000 0.00043 0.00043 1.79088 A28 1.89258 0.00015 0.00000 0.00065 0.00065 1.89323 A29 1.92530 0.00003 0.00000 0.00014 0.00014 1.92544 A30 1.95666 -0.00018 0.00000 -0.00036 -0.00036 1.95630 A31 1.95813 -0.00008 0.00000 -0.00012 -0.00012 1.95802 A32 1.93470 -0.00008 0.00000 -0.00062 -0.00062 1.93408 A33 2.03653 0.00898 0.00000 0.01023 0.00958 2.04611 A34 1.84450 -0.00490 0.00000 0.04611 0.04741 1.89191 A35 2.40212 -0.00408 0.00000 -0.05633 -0.05698 2.34513 A36 1.84613 -0.00415 0.00000 0.04842 0.04972 1.89584 A37 2.04311 0.00853 0.00000 0.00894 0.00829 2.05140 A38 2.39394 -0.00437 0.00000 -0.05737 -0.05802 2.33593 D1 -0.00211 0.00016 0.00000 0.00253 0.00257 0.00046 D2 -2.22152 -0.00244 0.00000 -0.01494 -0.01469 -2.23622 D3 1.99192 -0.00031 0.00000 0.00106 0.00089 1.99281 D4 2.22167 0.00298 0.00000 0.02067 0.02052 2.24218 D5 0.00226 0.00038 0.00000 0.00321 0.00325 0.00551 D6 -2.06748 0.00251 0.00000 0.01921 0.01884 -2.04865 D7 -1.99476 0.00044 0.00000 0.00047 0.00068 -1.99408 D8 2.06901 -0.00216 0.00000 -0.01699 -0.01658 2.05243 D9 -0.00073 -0.00003 0.00000 -0.00100 -0.00100 -0.00172 D10 -0.75067 0.00125 0.00000 -0.02254 -0.02279 -0.77346 D11 2.45373 0.00090 0.00000 -0.02793 -0.02818 2.42555 D12 1.50769 -0.00252 0.00000 -0.03747 -0.03793 1.46976 D13 -1.57109 -0.00287 0.00000 -0.04286 -0.04332 -1.61441 D14 -2.29482 0.00164 0.00000 0.05298 0.05369 -2.24113 D15 0.90958 0.00129 0.00000 0.04759 0.04830 0.95788 D16 -3.13265 0.00046 0.00000 0.00102 0.00083 -3.13182 D17 0.00086 0.00002 0.00000 0.00115 0.00111 0.00197 D18 1.27348 0.00351 0.00000 0.05399 0.05413 1.32761 D19 -1.87619 0.00308 0.00000 0.05412 0.05442 -1.82178 D20 -1.14815 -0.00505 0.00000 -0.05545 -0.05542 -1.20357 D21 1.98535 -0.00549 0.00000 -0.05532 -0.05513 1.93022 D22 2.02394 -0.00125 0.00000 0.01427 0.01455 2.03849 D23 -1.16731 -0.00039 0.00000 0.02393 0.02422 -1.14309 D24 -0.23012 0.00241 0.00000 0.02695 0.02747 -0.20265 D25 2.86181 0.00327 0.00000 0.03660 0.03714 2.89895 D26 -2.70955 -0.00216 0.00000 -0.06344 -0.06426 -2.77381 D27 0.38238 -0.00130 0.00000 -0.05378 -0.05459 0.32779 D28 0.00086 0.00002 0.00000 0.00115 0.00112 0.00198 D29 3.13807 -0.00049 0.00000 -0.00011 -0.00013 3.13793 D30 1.87219 -0.00298 0.00000 -0.04762 -0.04779 1.82440 D31 -1.27379 -0.00350 0.00000 -0.04888 -0.04904 -1.32283 D32 -1.99273 0.00593 0.00000 0.06279 0.06268 -1.93005 D33 1.14448 0.00542 0.00000 0.06153 0.06143 1.20591 D34 3.07857 0.00005 0.00000 0.00033 0.00036 3.07893 D35 -0.11019 0.00081 0.00000 0.00979 0.00977 -0.10042 D36 3.12139 0.00002 0.00000 0.00384 0.00384 3.12523 D37 0.03717 -0.00022 0.00000 -0.00116 -0.00116 0.03601 D38 -0.85284 0.00001 0.00000 0.00003 0.00003 -0.85281 D39 1.27115 -0.00003 0.00000 0.00002 0.00002 1.27118 D40 -2.93939 0.00001 0.00000 0.00019 0.00019 -2.93920 D41 2.94138 0.00001 0.00000 -0.00029 -0.00029 2.94109 D42 -1.26931 -0.00004 0.00000 -0.00020 -0.00020 -1.26951 D43 0.85238 -0.00001 0.00000 -0.00046 -0.00046 0.85193 D44 -0.00119 -0.00003 0.00000 -0.00170 -0.00178 -0.00298 D45 -3.13704 0.00059 0.00000 -0.00043 -0.00060 -3.13764 D46 3.12968 -0.00051 0.00000 -0.00081 -0.00076 3.12891 D47 -0.00617 0.00011 0.00000 0.00047 0.00042 -0.00575 Item Value Threshold Converged? Maximum Force 0.077751 0.000450 NO RMS Force 0.011702 0.000300 NO Maximum Displacement 0.190866 0.001800 NO RMS Displacement 0.050247 0.001200 NO Predicted change in Energy= 1.824775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344459 -0.679742 0.032209 2 6 0 0.962931 -0.767521 -0.108766 3 1 0 -1.711269 -1.254732 0.899833 4 1 0 1.387792 -1.373441 0.710834 5 6 0 1.683301 0.532052 -0.225598 6 6 0 -1.967441 0.675513 -0.010174 7 8 0 2.468988 1.000874 0.564196 8 8 0 -1.640924 1.686275 0.562154 9 8 0 -3.098550 0.611996 -0.796500 10 8 0 1.380277 1.154514 -1.415274 11 6 0 -3.859678 1.841863 -0.941575 12 1 0 -4.037230 2.296779 0.038671 13 1 0 -3.304276 2.524532 -1.591900 14 1 0 -4.787436 1.494489 -1.408089 15 6 0 1.957693 2.473978 -1.617368 16 1 0 1.761380 2.660829 -2.677625 17 1 0 1.433464 3.185178 -0.969816 18 1 0 3.029094 2.458833 -1.391617 19 6 0 -0.965250 -1.440849 -1.243429 20 1 0 -1.767579 -1.796092 -1.859676 21 6 0 0.371108 -1.493382 -1.323023 22 1 0 1.056535 -1.914200 -2.031224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313359 0.000000 3 H 1.103601 2.899309 0.000000 4 H 2.899474 1.104260 3.107088 0.000000 5 C 3.271428 1.490460 3.997786 2.143626 0.000000 6 C 1.492186 3.267897 2.149322 3.996956 3.659905 7 O 4.201174 2.418327 4.761823 2.613017 1.208666 8 O 2.442697 3.640235 2.961164 4.307794 3.606003 9 O 2.330704 4.344155 2.878675 5.132376 4.816474 10 O 3.589413 2.361220 4.552125 3.303172 1.376448 11 C 3.692299 5.546172 4.194681 6.372173 5.740457 12 H 4.013817 5.866283 4.331850 6.584313 5.992376 13 H 4.092185 5.589844 4.798879 6.520144 5.541902 14 H 4.319239 6.314400 4.727316 7.130799 6.647932 15 C 4.855025 3.711166 5.805244 4.532985 2.404869 16 H 5.305549 4.357768 6.339489 5.281719 3.248111 17 H 4.864002 4.072670 5.753063 4.858773 2.766832 18 H 5.568295 4.040309 6.443008 4.669100 2.623594 19 C 1.533080 2.336389 2.277006 3.059493 3.455885 20 H 2.237073 3.402841 2.812674 4.091763 4.472028 21 C 2.332774 1.533475 3.055215 2.276973 2.651145 22 H 3.398002 2.240420 4.084940 2.814434 3.104395 6 7 8 9 10 6 C 0.000000 7 O 4.485272 0.000000 8 O 1.206570 4.166672 0.000000 9 O 1.379040 5.744580 2.263778 0.000000 10 O 3.662098 2.264332 3.649746 4.553801 0.000000 11 C 2.410071 6.559469 2.684824 1.453594 5.306031 12 H 2.629622 6.654804 2.527653 2.101695 5.724343 13 H 2.776302 6.348295 2.847694 2.081532 4.883972 14 H 3.252269 7.535864 3.717415 2.001292 6.177080 15 C 4.606976 2.681545 4.280284 5.450357 1.454386 16 H 4.996087 3.710197 4.798082 5.599578 2.001938 17 H 4.334223 2.862986 3.747733 5.214447 2.079629 18 H 5.482151 2.502912 5.120853 6.427519 2.102476 19 C 2.646563 4.585140 3.673631 2.994142 3.502419 20 H 3.093451 5.625537 4.243604 2.949698 4.337345 21 C 3.449129 3.766165 4.208608 4.092477 2.835186 22 H 4.464941 4.150769 5.192814 5.017065 3.146619 11 12 13 14 15 11 C 0.000000 12 H 1.095151 0.000000 13 H 1.094272 1.802181 0.000000 14 H 1.095006 1.816478 1.815087 0.000000 15 C 5.890507 6.221974 5.262273 6.819088 0.000000 16 H 5.939770 6.413632 5.182494 6.771932 1.094347 17 H 5.461012 5.633364 4.823859 6.461432 1.095420 18 H 6.930972 7.211443 6.336876 7.875809 1.095031 19 C 4.386916 5.005068 4.617003 4.822077 4.899929 20 H 4.295871 5.050409 4.593575 4.489030 5.671848 21 C 5.400825 5.971011 5.452006 5.961978 4.282970 22 H 6.282078 6.925550 6.237950 6.794075 4.498831 16 17 18 19 20 16 H 0.000000 17 H 1.816337 0.000000 18 H 1.817062 1.803199 0.000000 19 C 5.129835 5.218124 5.584288 0.000000 20 H 5.743408 5.987618 6.428961 1.072235 0.000000 21 C 4.585332 4.810642 4.763360 1.339757 2.225671 22 H 4.673921 5.222291 4.839784 2.220878 2.831783 21 22 21 C 0.000000 22 H 1.071656 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.971034 1.270931 0.557438 2 6 0 -1.339047 1.327963 0.448331 3 1 0 1.343409 1.873296 1.403859 4 1 0 -1.759270 1.950718 1.257639 5 6 0 -2.045310 0.017402 0.376954 6 6 0 1.609633 -0.077614 0.542084 7 8 0 -2.813767 -0.439134 1.190540 8 8 0 1.303650 -1.076351 1.145996 9 8 0 2.728388 -0.022086 -0.262313 10 8 0 -1.752062 -0.633266 -0.800011 11 6 0 3.502110 -1.246448 -0.385709 12 1 0 3.699311 -1.672723 0.603613 13 1 0 2.945620 -1.952799 -1.009261 14 1 0 4.418759 -0.900952 -0.875021 15 6 0 -2.316392 -1.964337 -0.958194 16 1 0 -2.133215 -2.177344 -2.015865 17 1 0 -1.774303 -2.651692 -0.299691 18 1 0 -3.384516 -1.955623 -0.717096 19 6 0 0.564241 1.992966 -0.732337 20 1 0 1.353219 2.340835 -1.369667 21 6 0 -0.773666 2.027745 -0.793521 22 1 0 -1.474301 2.421332 -1.502497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3291275 0.6041365 0.5043945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0218142893 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.012540 0.002876 -0.004830 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.118555511988 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9970 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 0.052015912 -0.012903121 -0.021912923 2 6 -0.054088293 -0.007510563 -0.015483887 3 1 0.011476844 0.001042911 -0.005543836 4 1 -0.011556190 0.001724142 -0.004599751 5 6 -0.014286011 -0.009598931 -0.003276030 6 6 0.012795425 -0.007151902 -0.002223140 7 8 0.000579599 0.000908397 0.001906691 8 8 0.000547923 -0.000588748 -0.000192354 9 8 -0.000181772 -0.000766286 -0.000922347 10 8 -0.000910347 0.000304804 0.000545073 11 6 -0.000138463 0.000024354 -0.000083761 12 1 0.000011419 -0.000000646 -0.000000307 13 1 0.000014209 0.000000516 0.000021578 14 1 -0.000013382 -0.000014438 0.000011789 15 6 -0.000061191 -0.000347597 -0.000136459 16 1 0.000020295 0.000095766 0.000011222 17 1 0.000083699 -0.000016196 -0.000122273 18 1 0.000007255 0.000033826 0.000008144 19 6 0.000860560 0.020297935 0.029795763 20 1 0.002126524 -0.002815244 -0.004292970 21 6 0.003527601 0.020055336 0.030330369 22 1 -0.002831616 -0.002774313 -0.003840591 ------------------------------------------------------------------- Cartesian Forces: Max 0.054088293 RMS 0.012386980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064414438 RMS 0.008604566 Search for a saddle point. Step number 2 out of a maximum of 117 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 --- -0.02727 0.00005 0.00017 0.00040 0.00114 Eigenvalues --- 0.00321 0.00948 0.01130 0.01472 0.01529 Eigenvalues --- 0.01628 0.02135 0.02182 0.02532 0.03259 Eigenvalues --- 0.03596 0.03742 0.04444 0.04488 0.04995 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07822 Eigenvalues --- 0.08166 0.11237 0.11354 0.12379 0.12773 Eigenvalues --- 0.13085 0.14243 0.14289 0.14856 0.14873 Eigenvalues --- 0.16011 0.16941 0.18431 0.21298 0.21578 Eigenvalues --- 0.22360 0.24445 0.25125 0.25871 0.25880 Eigenvalues --- 0.26276 0.26302 0.27683 0.27700 0.28215 Eigenvalues --- 0.28307 0.34509 0.35755 0.37443 0.37931 Eigenvalues --- 0.50128 0.50546 0.59995 0.91948 0.92327 Eigenvectors required to have negative eigenvalues: R1 A36 A9 A3 A34 1 0.86546 0.16107 -0.16048 -0.15945 0.15885 D26 D27 D14 D15 A38 1 -0.11167 -0.10243 0.09600 0.09211 -0.08755 RFO step: Lambda0=4.304859010D-02 Lambda=-2.85366231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.07113593 RMS(Int)= 0.00297685 Iteration 2 RMS(Cart)= 0.00714286 RMS(Int)= 0.00065140 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00065139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37162 -0.06441 0.00000 0.22990 0.22878 4.60039 R2 2.08550 -0.00872 0.00000 -0.01622 -0.01622 2.06928 R3 2.81982 -0.01306 0.00000 -0.01809 -0.01809 2.80174 R4 2.89710 -0.03427 0.00000 -0.06450 -0.06407 2.83303 R5 2.08675 -0.00881 0.00000 -0.01572 -0.01572 2.07103 R6 2.81656 -0.01447 0.00000 -0.02805 -0.02805 2.78852 R7 2.89785 -0.03405 0.00000 -0.06365 -0.06325 2.83459 R8 2.28405 0.00198 0.00000 0.00331 0.00331 2.28736 R9 2.60111 -0.00004 0.00000 0.00464 0.00464 2.60575 R10 2.28009 -0.00044 0.00000 0.00015 0.00015 2.28023 R11 2.60601 0.00084 0.00000 0.00250 0.00250 2.60850 R12 2.74689 0.00008 0.00000 -0.00018 -0.00018 2.74671 R13 2.74839 -0.00016 0.00000 -0.00115 -0.00115 2.74724 R14 2.06954 0.00000 0.00000 -0.00004 -0.00004 2.06950 R15 2.06787 -0.00001 0.00000 -0.00003 -0.00003 2.06784 R16 2.06926 0.00001 0.00000 0.00008 0.00008 2.06934 R17 2.06802 0.00000 0.00000 -0.00014 -0.00014 2.06788 R18 2.07004 -0.00012 0.00000 0.00002 0.00002 2.07006 R19 2.06931 0.00001 0.00000 0.00017 0.00017 2.06948 R20 2.02623 0.00181 0.00000 0.01319 0.01319 2.03942 R21 2.53177 -0.01533 0.00000 -0.00440 -0.00328 2.52850 R22 2.02514 0.00182 0.00000 0.01352 0.01352 2.03866 A1 1.93870 -0.00424 0.00000 -0.03362 -0.03255 1.90615 A2 2.03661 -0.00647 0.00000 -0.03373 -0.03366 2.00295 A3 1.24902 0.00520 0.00000 -0.04930 -0.05048 1.19854 A4 1.93560 0.00777 0.00000 0.05180 0.05029 1.98589 A5 2.06884 -0.00174 0.00000 0.01494 0.01244 2.08128 A6 2.13003 -0.00396 0.00000 -0.00530 -0.00751 2.12252 A7 1.93836 -0.00390 0.00000 -0.02285 -0.02197 1.91639 A8 2.04178 -0.00661 0.00000 -0.04253 -0.04209 1.99970 A9 1.24641 0.00477 0.00000 -0.05078 -0.05185 1.19456 A10 1.92907 0.00742 0.00000 0.04882 0.04726 1.97633 A11 2.06743 -0.00177 0.00000 0.01097 0.00899 2.07642 A12 2.13789 -0.00339 0.00000 0.00216 -0.00075 2.13713 A13 2.21575 -0.00005 0.00000 0.00499 0.00497 2.22072 A14 1.93441 -0.00067 0.00000 0.00093 0.00091 1.93532 A15 2.13232 0.00074 0.00000 -0.00547 -0.00549 2.12682 A16 2.25801 -0.00013 0.00000 0.00030 0.00028 2.25830 A17 1.89315 -0.00117 0.00000 -0.00035 -0.00036 1.89279 A18 2.13060 0.00131 0.00000 0.00047 0.00046 2.13106 A19 2.03467 0.00028 0.00000 0.00042 0.00042 2.03510 A20 2.02970 0.00040 0.00000 -0.00129 -0.00129 2.02842 A21 1.92518 -0.00001 0.00000 -0.00003 -0.00003 1.92516 A22 1.89799 -0.00001 0.00000 0.00008 0.00008 1.89807 A23 1.79031 0.00000 0.00000 -0.00007 -0.00007 1.79024 A24 1.93380 -0.00001 0.00000 0.00002 0.00002 1.93382 A25 1.95600 0.00000 0.00000 -0.00015 -0.00015 1.95586 A26 1.95492 0.00003 0.00000 0.00014 0.00014 1.95506 A27 1.79088 0.00013 0.00000 0.00050 0.00050 1.79138 A28 1.89323 0.00009 0.00000 0.00051 0.00051 1.89374 A29 1.92544 0.00002 0.00000 0.00009 0.00009 1.92553 A30 1.95630 -0.00011 0.00000 -0.00006 -0.00006 1.95624 A31 1.95802 -0.00005 0.00000 -0.00003 -0.00003 1.95798 A32 1.93408 -0.00006 0.00000 -0.00087 -0.00087 1.93321 A33 2.04611 0.00794 0.00000 0.00559 0.00503 2.05113 A34 1.89191 -0.00524 0.00000 0.04895 0.05008 1.94199 A35 2.34513 -0.00270 0.00000 -0.05453 -0.05510 2.29003 A36 1.89584 -0.00473 0.00000 0.05113 0.05223 1.94807 A37 2.05140 0.00763 0.00000 0.00450 0.00395 2.05534 A38 2.33593 -0.00290 0.00000 -0.05563 -0.05618 2.27974 D1 0.00046 0.00016 0.00000 0.00463 0.00474 0.00520 D2 -2.23622 -0.00089 0.00000 -0.00574 -0.00542 -2.24163 D3 1.99281 0.00029 0.00000 0.00728 0.00703 1.99984 D4 2.24218 0.00148 0.00000 0.01681 0.01672 2.25890 D5 0.00551 0.00044 0.00000 0.00644 0.00656 0.01207 D6 -2.04865 0.00161 0.00000 0.01947 0.01900 -2.02964 D7 -1.99408 -0.00017 0.00000 -0.00465 -0.00429 -1.99837 D8 2.05243 -0.00122 0.00000 -0.01502 -0.01445 2.03798 D9 -0.00172 -0.00004 0.00000 -0.00200 -0.00200 -0.00373 D10 -0.77346 0.00195 0.00000 -0.02351 -0.02342 -0.79688 D11 2.42555 0.00156 0.00000 -0.03197 -0.03188 2.39367 D12 1.46976 -0.00251 0.00000 -0.05248 -0.05320 1.41656 D13 -1.61441 -0.00290 0.00000 -0.06094 -0.06166 -1.67607 D14 -2.24113 0.00089 0.00000 0.06038 0.06100 -2.18012 D15 0.95788 0.00049 0.00000 0.05191 0.05254 1.01042 D16 -3.13182 0.00046 0.00000 0.00188 0.00162 -3.13020 D17 0.00197 0.00004 0.00000 0.00224 0.00220 0.00417 D18 1.32761 0.00254 0.00000 0.06724 0.06722 1.39483 D19 -1.82178 0.00212 0.00000 0.06760 0.06779 -1.75399 D20 -1.20357 -0.00391 0.00000 -0.06427 -0.06408 -1.26765 D21 1.93022 -0.00433 0.00000 -0.06391 -0.06350 1.86672 D22 2.03849 -0.00199 0.00000 0.00955 0.00952 2.04801 D23 -1.14309 -0.00125 0.00000 0.02232 0.02231 -1.12078 D24 -0.20265 0.00237 0.00000 0.03343 0.03424 -0.16842 D25 2.89895 0.00311 0.00000 0.04620 0.04702 2.94597 D26 -2.77381 -0.00136 0.00000 -0.07890 -0.07970 -2.85352 D27 0.32779 -0.00061 0.00000 -0.06613 -0.06691 0.26088 D28 0.00198 0.00004 0.00000 0.00225 0.00221 0.00418 D29 3.13793 -0.00048 0.00000 0.00067 0.00063 3.13856 D30 1.82440 -0.00184 0.00000 -0.05048 -0.05049 1.77391 D31 -1.32283 -0.00236 0.00000 -0.05206 -0.05207 -1.37490 D32 -1.93005 0.00487 0.00000 0.08130 0.08100 -1.84905 D33 1.20591 0.00436 0.00000 0.07973 0.07942 1.28533 D34 3.07893 -0.00004 0.00000 -0.00115 -0.00112 3.07781 D35 -0.10042 0.00065 0.00000 0.01117 0.01114 -0.08928 D36 3.12523 0.00012 0.00000 0.00681 0.00681 3.13204 D37 0.03601 -0.00019 0.00000 -0.00090 -0.00090 0.03511 D38 -0.85281 0.00001 0.00000 0.00011 0.00011 -0.85270 D39 1.27118 -0.00001 0.00000 0.00017 0.00017 1.27134 D40 -2.93920 0.00001 0.00000 0.00033 0.00033 -2.93887 D41 2.94109 0.00000 0.00000 -0.00051 -0.00051 2.94058 D42 -1.26951 -0.00002 0.00000 -0.00011 -0.00011 -1.26961 D43 0.85193 -0.00002 0.00000 -0.00080 -0.00080 0.85113 D44 -0.00298 -0.00005 0.00000 -0.00361 -0.00380 -0.00678 D45 -3.13764 0.00054 0.00000 -0.00206 -0.00231 -3.13996 D46 3.12891 -0.00050 0.00000 -0.00261 -0.00261 3.12630 D47 -0.00575 0.00009 0.00000 -0.00106 -0.00113 -0.00688 Item Value Threshold Converged? Maximum Force 0.064414 0.000450 NO RMS Force 0.008605 0.000300 NO Maximum Displacement 0.266377 0.001800 NO RMS Displacement 0.067584 0.001200 NO Predicted change in Energy= 6.331245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388119 -0.713038 0.051726 2 6 0 1.038761 -0.806932 -0.115161 3 1 0 -1.712447 -1.295955 0.920103 4 1 0 1.443318 -1.420773 0.697625 5 6 0 1.697020 0.508334 -0.234422 6 6 0 -1.961659 0.653196 0.000675 7 8 0 2.479104 1.009068 0.541927 8 8 0 -1.611252 1.652864 0.578496 9 8 0 -3.076470 0.628838 -0.812958 10 8 0 1.334417 1.134908 -1.408008 11 6 0 -3.789071 1.884816 -0.978408 12 1 0 -3.973238 2.348505 -0.003529 13 1 0 -3.194282 2.545278 -1.616694 14 1 0 -4.717561 1.569660 -1.465964 15 6 0 1.853320 2.478459 -1.605686 16 1 0 1.620420 2.672787 -2.657081 17 1 0 1.320427 3.159390 -0.933140 18 1 0 2.930427 2.502930 -1.409396 19 6 0 -0.954368 -1.430135 -1.191316 20 1 0 -1.726193 -1.798345 -1.849658 21 6 0 0.379614 -1.485536 -1.279218 22 1 0 1.016301 -1.920574 -2.033673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434423 0.000000 3 H 1.095015 2.979943 0.000000 4 H 2.989166 1.095942 3.166059 0.000000 5 C 3.330423 1.475619 4.026518 2.157436 0.000000 6 C 1.482616 3.338849 2.169480 4.047340 3.669086 7 O 4.261616 2.409193 4.798463 2.645983 1.210417 8 O 2.434085 3.681620 2.970264 4.334955 3.593807 9 O 2.323540 4.414010 2.927266 5.187606 4.809931 10 O 3.599713 2.351512 4.540107 3.313164 1.378906 11 C 3.684371 5.594521 4.246647 6.412012 5.704858 12 H 4.007361 5.923629 4.387068 6.636125 5.965850 13 H 4.081969 5.604513 4.835932 6.526328 5.475824 14 H 4.312687 6.372448 4.789131 7.181938 6.617398 15 C 4.841446 3.698508 5.774123 4.547236 2.405450 16 H 5.277571 4.348348 6.297234 5.295531 3.249616 17 H 4.827202 4.059573 5.699379 4.863372 2.767333 18 H 5.579173 4.025994 6.435399 4.695367 2.623027 19 C 1.499174 2.349267 2.247394 3.052389 3.420989 20 H 2.215275 3.411209 2.814989 4.083749 4.432622 21 C 2.343725 1.500002 3.041327 2.245789 2.608193 22 H 3.404155 2.218421 4.069522 2.809294 3.098431 6 7 8 9 10 6 C 0.000000 7 O 4.487759 0.000000 8 O 1.206648 4.140873 0.000000 9 O 1.380360 5.731030 2.265312 0.000000 10 O 3.616705 2.264596 3.590466 4.479522 0.000000 11 C 2.411415 6.509099 2.687125 1.453497 5.195868 12 H 2.630692 6.612438 2.530148 2.101577 5.622863 13 H 2.777627 6.261541 2.849779 2.081493 4.747821 14 H 3.253602 7.492521 3.719662 2.001185 6.067850 15 C 4.523942 2.676370 4.177980 5.324692 1.453777 16 H 4.896295 3.706610 4.685393 5.444198 2.001762 17 H 4.233806 2.853461 3.626211 5.074528 2.079477 18 H 5.416855 2.498595 5.030027 6.320662 2.102078 19 C 2.603026 4.554402 3.615054 2.980913 3.444552 20 H 3.080459 5.593369 4.221372 2.964661 4.262201 21 C 3.419629 3.734633 4.155022 4.078296 2.791946 22 H 4.430701 4.166091 5.147516 4.973974 3.135063 11 12 13 14 15 11 C 0.000000 12 H 1.095132 0.000000 13 H 1.094254 1.802164 0.000000 14 H 1.095047 1.816406 1.815194 0.000000 15 C 5.708105 6.044219 5.048056 6.634901 0.000000 16 H 5.718516 6.199638 4.927475 6.542602 1.094275 17 H 5.266265 5.435494 4.607274 6.266453 1.095428 18 H 6.761617 7.047049 6.128362 7.704927 1.095120 19 C 4.366895 4.980215 4.582802 4.820355 4.830313 20 H 4.310478 5.064955 4.590927 4.520947 5.582426 21 C 5.369143 5.939241 5.397600 5.945611 4.241656 22 H 6.219821 6.873283 6.151968 6.736556 4.498362 16 17 18 19 20 16 H 0.000000 17 H 1.816247 0.000000 18 H 1.817055 1.802737 0.000000 19 C 5.060827 5.128849 5.532467 0.000000 20 H 5.642939 5.890758 6.354439 1.079216 0.000000 21 C 4.552995 4.751867 4.736185 1.338022 2.204013 22 H 4.674672 5.206698 4.860142 2.198552 2.751376 21 22 21 C 0.000000 22 H 1.078810 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.995144 1.327643 0.548133 2 6 0 -1.434572 1.349904 0.398472 3 1 0 1.310564 1.961460 1.383504 4 1 0 -1.849003 1.992854 1.183297 5 6 0 -2.058726 0.013641 0.350674 6 6 0 1.604191 -0.024049 0.559987 7 8 0 -2.821358 -0.467858 1.157928 8 8 0 1.284746 -1.002377 1.189930 9 8 0 2.711731 -0.011375 -0.263778 10 8 0 -1.688649 -0.661140 -0.793483 11 6 0 3.455998 -1.255084 -0.372903 12 1 0 3.659787 -1.664537 0.622151 13 1 0 2.874024 -1.961864 -0.972204 14 1 0 4.372088 -0.940630 -0.883810 15 6 0 -2.173350 -2.025935 -0.919435 16 1 0 -1.943419 -2.266426 -1.961900 17 1 0 -1.617530 -2.658317 -0.218635 18 1 0 -3.247905 -2.068585 -0.712555 19 6 0 0.533123 1.970209 -0.725118 20 1 0 1.289902 2.325023 -1.407832 21 6 0 -0.802489 1.986421 -0.803745 22 1 0 -1.456188 2.366507 -1.573189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3266489 0.6167200 0.5112460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1233435974 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.010268 0.003905 -0.007265 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.111921358649 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9972 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 0.045944816 -0.007495569 -0.012736820 2 6 -0.046935739 -0.002977033 -0.006451063 3 1 0.007916711 0.001034855 -0.002407149 4 1 -0.007056550 0.001217231 -0.002242399 5 6 -0.009003956 -0.005100642 -0.000728373 6 6 0.007389446 -0.003428923 -0.000997621 7 8 0.000418017 0.000795862 0.001287311 8 8 0.000373591 -0.000405674 -0.000034216 9 8 -0.000026675 -0.000366018 -0.000642649 10 8 -0.000550740 0.000326581 0.000056097 11 6 -0.000043282 0.000037770 -0.000076952 12 1 0.000004275 0.000001378 0.000004526 13 1 0.000008387 0.000002195 0.000005304 14 1 -0.000012484 -0.000014444 0.000006480 15 6 -0.000065347 -0.000208459 -0.000125059 16 1 0.000024453 0.000052195 0.000019724 17 1 0.000052041 -0.000016613 -0.000051437 18 1 -0.000001013 0.000016164 0.000019792 19 6 -0.000979928 0.010481107 0.015093286 20 1 0.001520593 -0.001646110 -0.003011036 21 6 0.003069076 0.009881806 0.015377050 22 1 -0.002045693 -0.002187659 -0.002364795 ------------------------------------------------------------------- Cartesian Forces: Max 0.046935739 RMS 0.009209850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051532333 RMS 0.006120885 Search for a saddle point. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02755 0.00004 0.00017 0.00040 0.00112 Eigenvalues --- 0.00317 0.00942 0.01128 0.01468 0.01526 Eigenvalues --- 0.01624 0.02121 0.02163 0.02518 0.03243 Eigenvalues --- 0.03596 0.03720 0.04421 0.04462 0.04923 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07823 Eigenvalues --- 0.08293 0.11238 0.11354 0.12381 0.12758 Eigenvalues --- 0.13083 0.14243 0.14289 0.14856 0.14873 Eigenvalues --- 0.16010 0.16940 0.18391 0.21298 0.21580 Eigenvalues --- 0.22654 0.24443 0.25249 0.25871 0.25880 Eigenvalues --- 0.26276 0.26303 0.27683 0.27700 0.28300 Eigenvalues --- 0.28367 0.34507 0.35834 0.37442 0.38022 Eigenvalues --- 0.50129 0.50547 0.59949 0.91948 0.92330 Eigenvectors required to have negative eigenvalues: R1 A36 A9 A3 A34 1 0.85976 0.16412 -0.16378 -0.16238 0.16199 D26 D27 D19 D14 D18 1 -0.11729 -0.10905 0.10021 0.09564 0.09297 RFO step: Lambda0=3.575820598D-02 Lambda=-1.55826920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.08442103 RMS(Int)= 0.00423795 Iteration 2 RMS(Cart)= 0.01066232 RMS(Int)= 0.00078629 Iteration 3 RMS(Cart)= 0.00001738 RMS(Int)= 0.00078624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60039 -0.05153 0.00000 0.24435 0.24360 4.84399 R2 2.06928 -0.00480 0.00000 -0.01253 -0.01253 2.05675 R3 2.80174 -0.00676 0.00000 -0.01173 -0.01173 2.79001 R4 2.83303 -0.01815 0.00000 -0.03056 -0.03027 2.80275 R5 2.07103 -0.00495 0.00000 -0.01215 -0.01215 2.05888 R6 2.78852 -0.00780 0.00000 -0.02344 -0.02344 2.76507 R7 2.83459 -0.01784 0.00000 -0.02822 -0.02789 2.80671 R8 2.28736 0.00142 0.00000 0.00317 0.00317 2.29053 R9 2.60575 0.00029 0.00000 0.00582 0.00582 2.61157 R10 2.28023 -0.00024 0.00000 0.00027 0.00027 2.28050 R11 2.60850 0.00048 0.00000 0.00095 0.00095 2.60946 R12 2.74671 0.00005 0.00000 0.00006 0.00006 2.74677 R13 2.74724 -0.00012 0.00000 -0.00130 -0.00130 2.74594 R14 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R15 2.06784 0.00000 0.00000 -0.00002 -0.00002 2.06782 R16 2.06934 0.00001 0.00000 0.00011 0.00011 2.06944 R17 2.06788 -0.00001 0.00000 -0.00032 -0.00032 2.06756 R18 2.07006 -0.00007 0.00000 0.00012 0.00012 2.07018 R19 2.06948 0.00000 0.00000 0.00021 0.00021 2.06969 R20 2.03942 0.00131 0.00000 0.01198 0.01198 2.05140 R21 2.52850 -0.01077 0.00000 -0.00626 -0.00551 2.52299 R22 2.03866 0.00133 0.00000 0.01212 0.01212 2.05078 A1 1.90615 -0.00344 0.00000 -0.05050 -0.04935 1.85679 A2 2.00295 -0.00525 0.00000 -0.02488 -0.02491 1.97804 A3 1.19854 0.00539 0.00000 -0.05075 -0.05156 1.14697 A4 1.98589 0.00540 0.00000 0.04705 0.04493 2.03083 A5 2.08128 -0.00122 0.00000 0.01378 0.00987 2.09115 A6 2.12252 -0.00321 0.00000 -0.00627 -0.00811 2.11441 A7 1.91639 -0.00283 0.00000 -0.00985 -0.00915 1.90725 A8 1.99970 -0.00570 0.00000 -0.06194 -0.06130 1.93839 A9 1.19456 0.00508 0.00000 -0.05244 -0.05318 1.14138 A10 1.97633 0.00505 0.00000 0.04328 0.04129 2.01762 A11 2.07642 -0.00132 0.00000 0.00827 0.00676 2.08318 A12 2.13713 -0.00264 0.00000 0.00294 -0.00161 2.13553 A13 2.22072 0.00010 0.00000 0.00539 0.00537 2.22609 A14 1.93532 -0.00040 0.00000 0.00107 0.00104 1.93636 A15 2.12682 0.00031 0.00000 -0.00613 -0.00616 2.12066 A16 2.25830 -0.00028 0.00000 -0.00309 -0.00311 2.25519 A17 1.89279 -0.00049 0.00000 0.00185 0.00184 1.89463 A18 2.13106 0.00079 0.00000 0.00168 0.00167 2.13273 A19 2.03510 0.00015 0.00000 0.00027 0.00027 2.03537 A20 2.02842 0.00020 0.00000 -0.00194 -0.00194 2.02648 A21 1.92516 -0.00001 0.00000 0.00004 0.00004 1.92520 A22 1.89807 0.00000 0.00000 -0.00005 -0.00005 1.89802 A23 1.79024 -0.00001 0.00000 -0.00016 -0.00016 1.79007 A24 1.93382 0.00000 0.00000 0.00018 0.00018 1.93400 A25 1.95586 0.00000 0.00000 -0.00018 -0.00018 1.95568 A26 1.95506 0.00002 0.00000 0.00015 0.00015 1.95521 A27 1.79138 0.00009 0.00000 0.00075 0.00075 1.79213 A28 1.89374 0.00003 0.00000 0.00035 0.00034 1.89409 A29 1.92553 -0.00001 0.00000 -0.00003 -0.00003 1.92551 A30 1.95624 -0.00004 0.00000 0.00038 0.00038 1.95662 A31 1.95798 -0.00002 0.00000 -0.00006 -0.00006 1.95793 A32 1.93321 -0.00004 0.00000 -0.00123 -0.00123 1.93198 A33 2.05113 0.00627 0.00000 -0.00679 -0.00715 2.04398 A34 1.94199 -0.00537 0.00000 0.05067 0.05138 1.99338 A35 2.29003 -0.00090 0.00000 -0.04386 -0.04422 2.24581 A36 1.94807 -0.00510 0.00000 0.05244 0.05319 2.00127 A37 2.05534 0.00613 0.00000 -0.00740 -0.00778 2.04756 A38 2.27974 -0.00103 0.00000 -0.04504 -0.04541 2.23433 D1 0.00520 0.00020 0.00000 0.01033 0.01077 0.01597 D2 -2.24163 0.00044 0.00000 0.01067 0.01137 -2.23026 D3 1.99984 0.00061 0.00000 0.01070 0.01056 2.01040 D4 2.25890 0.00027 0.00000 0.01021 0.01049 2.26940 D5 0.01207 0.00051 0.00000 0.01055 0.01110 0.02317 D6 -2.02964 0.00068 0.00000 0.01058 0.01029 -2.01935 D7 -1.99837 -0.00050 0.00000 -0.00798 -0.00747 -2.00584 D8 2.03798 -0.00025 0.00000 -0.00764 -0.00686 2.03112 D9 -0.00373 -0.00008 0.00000 -0.00761 -0.00767 -0.01140 D10 -0.79688 0.00250 0.00000 -0.02464 -0.02443 -0.82131 D11 2.39367 0.00213 0.00000 -0.03530 -0.03508 2.35859 D12 1.41656 -0.00220 0.00000 -0.07597 -0.07676 1.33981 D13 -1.67607 -0.00257 0.00000 -0.08664 -0.08741 -1.76348 D14 -2.18012 -0.00015 0.00000 0.05320 0.05376 -2.12636 D15 1.01042 -0.00052 0.00000 0.04254 0.04311 1.05353 D16 -3.13020 0.00044 0.00000 0.00724 0.00679 -3.12341 D17 0.00417 0.00008 0.00000 0.00848 0.00847 0.01264 D18 1.39483 0.00148 0.00000 0.09613 0.09581 1.49064 D19 -1.75399 0.00113 0.00000 0.09738 0.09750 -1.65649 D20 -1.26765 -0.00229 0.00000 -0.04776 -0.04770 -1.31534 D21 1.86672 -0.00265 0.00000 -0.04651 -0.04601 1.82071 D22 2.04801 -0.00249 0.00000 0.00164 0.00148 2.04949 D23 -1.12078 -0.00200 0.00000 0.01523 0.01509 -1.10569 D24 -0.16842 0.00200 0.00000 0.03137 0.03230 -0.13612 D25 2.94597 0.00249 0.00000 0.04496 0.04591 2.99188 D26 -2.85352 -0.00032 0.00000 -0.09672 -0.09752 -2.95104 D27 0.26088 0.00017 0.00000 -0.08314 -0.08391 0.17697 D28 0.00418 0.00008 0.00000 0.00852 0.00852 0.01270 D29 3.13856 -0.00040 0.00000 0.00785 0.00761 -3.13702 D30 1.77391 -0.00040 0.00000 -0.03095 -0.03070 1.74321 D31 -1.37490 -0.00089 0.00000 -0.03161 -0.03161 -1.40651 D32 -1.84905 0.00358 0.00000 0.11262 0.11221 -1.73684 D33 1.28533 0.00310 0.00000 0.11195 0.11130 1.39663 D34 3.07781 -0.00007 0.00000 -0.00253 -0.00249 3.07533 D35 -0.08928 0.00039 0.00000 0.01041 0.01037 -0.07891 D36 3.13204 0.00019 0.00000 0.01044 0.01046 -3.14068 D37 0.03511 -0.00011 0.00000 0.00088 0.00087 0.03598 D38 -0.85270 0.00001 0.00000 0.00044 0.00044 -0.85226 D39 1.27134 0.00000 0.00000 0.00065 0.00065 1.27200 D40 -2.93887 0.00001 0.00000 0.00072 0.00072 -2.93815 D41 2.94058 -0.00001 0.00000 -0.00118 -0.00118 2.93940 D42 -1.26961 0.00001 0.00000 -0.00021 -0.00021 -1.26982 D43 0.85113 -0.00003 0.00000 -0.00152 -0.00152 0.84961 D44 -0.00678 -0.00010 0.00000 -0.01423 -0.01511 -0.02189 D45 -3.13996 0.00043 0.00000 -0.01374 -0.01436 3.12887 D46 3.12630 -0.00048 0.00000 -0.01246 -0.01291 3.11339 D47 -0.00688 0.00004 0.00000 -0.01198 -0.01215 -0.01903 Item Value Threshold Converged? Maximum Force 0.051532 0.000450 NO RMS Force 0.006121 0.000300 NO Maximum Displacement 0.303878 0.001800 NO RMS Displacement 0.078298 0.001200 NO Predicted change in Energy= 8.808590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425161 -0.737385 0.069715 2 6 0 1.127740 -0.855421 -0.128843 3 1 0 -1.691926 -1.319463 0.949830 4 1 0 1.523062 -1.472592 0.677293 5 6 0 1.708652 0.482604 -0.243854 6 6 0 -1.953284 0.640042 0.010019 7 8 0 2.474706 1.023758 0.523925 8 8 0 -1.578311 1.626912 0.594674 9 8 0 -3.048254 0.654728 -0.831181 10 8 0 1.283453 1.108027 -1.400544 11 6 0 -3.708409 1.936069 -1.018541 12 1 0 -3.898458 2.410865 -0.050163 13 1 0 -3.073710 2.570484 -1.644671 14 1 0 -4.636225 1.653892 -1.527249 15 6 0 1.725973 2.479667 -1.585588 16 1 0 1.459614 2.679456 -2.627802 17 1 0 1.174250 3.120331 -0.888985 18 1 0 2.804537 2.558083 -1.412131 19 6 0 -0.939494 -1.426325 -1.150627 20 1 0 -1.690307 -1.794487 -1.842846 21 6 0 0.390205 -1.500419 -1.245074 22 1 0 0.979815 -1.961083 -2.031116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.563331 0.000000 3 H 1.088385 3.054405 0.000000 4 H 3.098661 1.089511 3.230150 0.000000 5 C 3.377496 1.463214 4.029423 2.169273 0.000000 6 C 1.476409 3.427595 2.188885 4.122313 3.674100 7 O 4.303127 2.402444 4.799261 2.675988 1.212094 8 O 2.426713 3.742749 2.969877 4.385460 3.580041 9 O 2.320349 4.495860 2.984805 5.262880 4.796116 10 O 3.592186 2.344482 4.502205 3.321808 1.381984 11 C 3.680336 5.654407 4.305715 6.470171 5.661912 12 H 4.005377 5.994788 4.447935 6.708450 5.932570 13 H 4.074166 5.629098 4.875701 6.547388 5.403010 14 H 4.310386 6.440146 4.862680 7.250636 6.578486 15 C 4.797822 3.688197 5.704715 4.558745 2.405995 16 H 5.222387 4.341692 6.222782 5.307276 3.251367 17 H 4.749528 4.048034 5.595353 4.865165 2.767559 18 H 5.562941 4.013786 6.390023 4.717436 2.621726 19 C 1.483154 2.375591 2.233718 3.067184 3.388056 20 H 2.201286 3.429438 2.832789 4.096396 4.392590 21 C 2.367794 1.485245 3.030779 2.231510 2.583239 22 H 3.419772 2.205223 4.054123 2.805212 3.114019 6 7 8 9 10 6 C 0.000000 7 O 4.474197 0.000000 8 O 1.206789 4.098261 0.000000 9 O 1.380866 5.698735 2.266922 0.000000 10 O 3.561624 2.264898 3.527014 4.392418 0.000000 11 C 2.412070 6.437579 2.689862 1.453528 5.074472 12 H 2.631185 6.547584 2.532485 2.101631 5.511181 13 H 2.778481 6.154680 2.853281 2.081474 4.602526 14 H 3.254113 7.427632 3.722113 2.001123 5.946142 15 C 4.412156 2.670265 4.049571 5.166505 1.453087 16 H 4.771287 3.702044 4.552053 5.258160 2.001645 17 H 4.091640 2.843082 3.465276 4.889998 2.079179 18 H 5.323368 2.492238 4.909552 6.181862 2.101545 19 C 2.577740 4.523693 3.574411 2.979881 3.380369 20 H 3.070700 5.558008 4.202383 2.977607 4.178932 21 C 3.413030 3.721017 4.127945 4.079089 2.761531 22 H 4.419859 4.203832 5.129570 4.950520 3.147896 11 12 13 14 15 11 C 0.000000 12 H 1.095128 0.000000 13 H 1.094241 1.802260 0.000000 14 H 1.095103 1.816340 1.815319 0.000000 15 C 5.490860 5.830651 4.800905 6.415829 0.000000 16 H 5.463589 5.951916 4.639984 6.278714 1.094108 17 H 5.025895 5.190311 4.349547 6.026562 1.095493 18 H 6.554409 6.841547 5.882857 7.496382 1.095233 19 C 4.357755 4.968955 4.557789 4.826530 4.748756 20 H 4.320794 5.076872 4.583236 4.546356 5.477732 21 C 5.353448 5.926094 5.360097 5.940900 4.212043 22 H 6.180012 6.843657 6.092250 6.697897 4.524987 16 17 18 19 20 16 H 0.000000 17 H 1.816394 0.000000 18 H 1.816976 1.802121 0.000000 19 C 4.979478 5.020802 5.473724 0.000000 20 H 5.527597 5.768100 6.271682 1.085556 0.000000 21 C 4.530665 4.700304 4.725287 1.335107 2.184569 22 H 4.703280 5.211817 4.912800 2.178296 2.681931 21 22 21 C 0.000000 22 H 1.085224 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.997646 1.380744 0.552771 2 6 0 -1.557686 1.357751 0.351737 3 1 0 1.233628 2.029621 1.394111 4 1 0 -1.984614 2.003717 1.118218 5 6 0 -2.070510 -0.012331 0.322031 6 6 0 1.594358 0.030544 0.578771 7 8 0 -2.809479 -0.541961 1.123647 8 8 0 1.268612 -0.935227 1.224926 9 8 0 2.689842 0.018035 -0.261793 10 8 0 -1.612845 -0.687046 -0.793846 11 6 0 3.413771 -1.237782 -0.369476 12 1 0 3.626089 -1.640663 0.626473 13 1 0 2.812597 -1.941343 -0.953389 14 1 0 4.326946 -0.941894 -0.896554 15 6 0 -1.985668 -2.088086 -0.891582 16 1 0 -1.708175 -2.339328 -1.919661 17 1 0 -1.403428 -2.655213 -0.157097 18 1 0 -3.059171 -2.209502 -0.711622 19 6 0 0.479677 1.966405 -0.707568 20 1 0 1.212007 2.327584 -1.422881 21 6 0 -0.851934 1.967565 -0.804115 22 1 0 -1.462850 2.347754 -1.616488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3168712 0.6323836 0.5190690 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1404576249 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.005370 0.004419 -0.011855 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.102994129689 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9974 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 0.042057462 -0.005362867 -0.009611597 2 6 -0.042634024 -0.001002691 -0.003028697 3 1 0.005597346 0.001153851 -0.000304253 4 1 -0.002308717 0.000368882 -0.001900760 5 6 -0.006087549 -0.002154895 0.001487099 6 6 0.002134851 -0.001780226 -0.000909342 7 8 0.000447773 0.000494346 0.000703763 8 8 0.000267118 -0.000531604 0.000138597 9 8 0.000094318 0.000062904 -0.000384348 10 8 -0.000122437 0.000209081 -0.000400107 11 6 -0.000005497 0.000003161 -0.000100085 12 1 0.000003416 -0.000003329 0.000005142 13 1 -0.000000522 0.000002366 -0.000008942 14 1 -0.000015487 0.000003981 0.000000163 15 6 -0.000083974 -0.000092404 -0.000113203 16 1 0.000034186 0.000023897 0.000021162 17 1 0.000027691 -0.000027412 -0.000000722 18 1 -0.000003484 0.000003123 0.000020327 19 6 -0.004987722 0.006660035 0.008382953 20 1 0.001034554 0.000165705 -0.002254307 21 6 0.005910635 0.004082463 0.008879882 22 1 -0.001359936 -0.002278367 -0.000622724 ------------------------------------------------------------------- Cartesian Forces: Max 0.042634024 RMS 0.007879218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040713297 RMS 0.004612499 Search for a saddle point. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02416 -0.00002 0.00017 0.00039 0.00078 Eigenvalues --- 0.00219 0.00926 0.01127 0.01425 0.01514 Eigenvalues --- 0.01598 0.02089 0.02132 0.02604 0.03220 Eigenvalues --- 0.03609 0.03694 0.04386 0.04414 0.04933 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07822 Eigenvalues --- 0.08285 0.11240 0.11353 0.12387 0.12730 Eigenvalues --- 0.13079 0.14243 0.14289 0.14856 0.14873 Eigenvalues --- 0.16007 0.16938 0.18316 0.21298 0.21579 Eigenvalues --- 0.22560 0.24441 0.25210 0.25871 0.25880 Eigenvalues --- 0.26276 0.26303 0.27683 0.27700 0.28297 Eigenvalues --- 0.28342 0.34503 0.35827 0.37441 0.38023 Eigenvalues --- 0.50129 0.50548 0.59870 0.91949 0.92330 Eigenvectors required to have negative eigenvalues: R1 A9 A36 A3 A34 1 0.83790 -0.16550 0.16514 -0.16449 0.16432 D19 D18 D32 D33 D27 1 0.14832 0.13475 0.12885 0.12367 -0.11592 RFO step: Lambda0=2.763910609D-02 Lambda=-1.57658697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.09057598 RMS(Int)= 0.00258992 Iteration 2 RMS(Cart)= 0.00534202 RMS(Int)= 0.00129072 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00129071 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84399 -0.04071 0.00000 0.21103 0.20993 5.05393 R2 2.05675 -0.00224 0.00000 -0.00493 -0.00493 2.05182 R3 2.79001 -0.00293 0.00000 -0.00406 -0.00406 2.78595 R4 2.80275 -0.01187 0.00000 -0.03400 -0.03351 2.76924 R5 2.05888 -0.00245 0.00000 -0.00495 -0.00495 2.05393 R6 2.76507 -0.00385 0.00000 -0.01813 -0.01813 2.74695 R7 2.80671 -0.01159 0.00000 -0.02857 -0.02807 2.77864 R8 2.29053 0.00095 0.00000 0.00296 0.00296 2.29348 R9 2.61157 0.00049 0.00000 0.00612 0.00612 2.61769 R10 2.28050 -0.00028 0.00000 0.00013 0.00013 2.28063 R11 2.60946 0.00024 0.00000 -0.00084 -0.00084 2.60862 R12 2.74677 0.00003 0.00000 0.00036 0.00036 2.74713 R13 2.74594 -0.00009 0.00000 -0.00124 -0.00124 2.74469 R14 2.06949 0.00000 0.00000 0.00005 0.00005 2.06954 R15 2.06782 0.00001 0.00000 0.00000 0.00000 2.06782 R16 2.06944 0.00001 0.00000 0.00018 0.00018 2.06962 R17 2.06756 -0.00002 0.00000 -0.00043 -0.00043 2.06713 R18 2.07018 -0.00003 0.00000 0.00023 0.00023 2.07041 R19 2.06969 0.00000 0.00000 0.00025 0.00025 2.06994 R20 2.05140 0.00067 0.00000 0.01110 0.01110 2.06250 R21 2.52299 -0.00562 0.00000 0.00048 0.00159 2.52458 R22 2.05078 0.00068 0.00000 0.01035 0.01035 2.06112 A1 1.85679 -0.00297 0.00000 -0.10299 -0.10192 1.75488 A2 1.97804 -0.00312 0.00000 0.04475 0.04526 2.02330 A3 1.14697 0.00504 0.00000 -0.04526 -0.04610 1.10087 A4 2.03083 0.00315 0.00000 0.02572 0.02487 2.05570 A5 2.09115 -0.00064 0.00000 0.00393 -0.00301 2.08815 A6 2.11441 -0.00235 0.00000 0.00388 0.00564 2.12005 A7 1.90725 -0.00129 0.00000 0.05361 0.05390 1.96114 A8 1.93839 -0.00486 0.00000 -0.11006 -0.10851 1.82988 A9 1.14138 0.00489 0.00000 -0.04771 -0.04842 1.09296 A10 2.01762 0.00284 0.00000 0.02373 0.02311 2.04073 A11 2.08318 -0.00096 0.00000 0.00603 0.00766 2.09084 A12 2.13553 -0.00162 0.00000 0.00484 -0.00267 2.13285 A13 2.22609 0.00011 0.00000 0.00291 0.00291 2.22900 A14 1.93636 -0.00022 0.00000 0.00308 0.00307 1.93943 A15 2.12066 0.00012 0.00000 -0.00593 -0.00593 2.11473 A16 2.25519 -0.00074 0.00000 -0.00839 -0.00841 2.24678 A17 1.89463 0.00026 0.00000 0.00522 0.00520 1.89983 A18 2.13273 0.00049 0.00000 0.00351 0.00350 2.13623 A19 2.03537 0.00018 0.00000 0.00001 0.00001 2.03538 A20 2.02648 0.00009 0.00000 -0.00214 -0.00214 2.02434 A21 1.92520 -0.00001 0.00000 0.00007 0.00007 1.92527 A22 1.89802 0.00000 0.00000 -0.00010 -0.00010 1.89792 A23 1.79007 0.00001 0.00000 -0.00033 -0.00033 1.78974 A24 1.93400 0.00000 0.00000 0.00040 0.00040 1.93440 A25 1.95568 0.00000 0.00000 -0.00020 -0.00020 1.95547 A26 1.95521 0.00000 0.00000 0.00011 0.00011 1.95532 A27 1.79213 0.00007 0.00000 0.00084 0.00084 1.79298 A28 1.89409 -0.00002 0.00000 0.00004 0.00004 1.89413 A29 1.92551 -0.00002 0.00000 -0.00016 -0.00016 1.92535 A30 1.95662 0.00001 0.00000 0.00070 0.00070 1.95732 A31 1.95793 -0.00001 0.00000 -0.00020 -0.00021 1.95772 A32 1.93198 -0.00002 0.00000 -0.00108 -0.00108 1.93091 A33 2.04398 0.00458 0.00000 -0.00837 -0.00835 2.03563 A34 1.99338 -0.00498 0.00000 0.04528 0.04523 2.03861 A35 2.24581 0.00040 0.00000 -0.03688 -0.03686 2.20895 A36 2.00127 -0.00497 0.00000 0.04659 0.04656 2.04783 A37 2.04756 0.00458 0.00000 -0.00894 -0.00897 2.03858 A38 2.23433 0.00038 0.00000 -0.03770 -0.03766 2.19666 D1 0.01597 0.00039 0.00000 0.02380 0.02552 0.04148 D2 -2.23026 0.00134 0.00000 0.03447 0.03777 -2.19249 D3 2.01040 0.00063 0.00000 0.00359 0.00472 2.01512 D4 2.26940 -0.00013 0.00000 0.00830 0.00871 2.27810 D5 0.02317 0.00082 0.00000 0.01897 0.02096 0.04413 D6 -2.01935 0.00012 0.00000 -0.01191 -0.01209 -2.03145 D7 -2.00584 -0.00051 0.00000 -0.01259 -0.01240 -2.01824 D8 2.03112 0.00043 0.00000 -0.00192 -0.00015 2.03097 D9 -0.01140 -0.00027 0.00000 -0.03280 -0.03321 -0.04461 D10 -0.82131 0.00265 0.00000 -0.00351 -0.00394 -0.82524 D11 2.35859 0.00235 0.00000 -0.01385 -0.01426 2.34433 D12 1.33981 -0.00161 0.00000 -0.08654 -0.08654 1.25327 D13 -1.76348 -0.00192 0.00000 -0.09688 -0.09686 -1.86035 D14 -2.12636 -0.00116 0.00000 0.02703 0.02743 -2.09893 D15 1.05353 -0.00146 0.00000 0.01668 0.01711 1.07064 D16 -3.12341 0.00046 0.00000 0.03141 0.03012 -3.09329 D17 0.01264 0.00028 0.00000 0.03623 0.03620 0.04885 D18 1.49064 0.00115 0.00000 0.18255 0.18127 1.67191 D19 -1.65649 0.00097 0.00000 0.18737 0.18736 -1.46913 D20 -1.31534 0.00001 0.00000 0.06116 0.06010 -1.25524 D21 1.82071 -0.00017 0.00000 0.06598 0.06619 1.88690 D22 2.04949 -0.00228 0.00000 0.01540 0.01624 2.06573 D23 -1.10569 -0.00226 0.00000 0.02046 0.02131 -1.08439 D24 -0.13612 0.00136 0.00000 0.01705 0.01708 -0.11904 D25 2.99188 0.00137 0.00000 0.02211 0.02215 3.01403 D26 -2.95104 0.00061 0.00000 -0.10113 -0.10202 -3.05305 D27 0.17697 0.00062 0.00000 -0.09607 -0.09695 0.08001 D28 0.01270 0.00028 0.00000 0.03640 0.03641 0.04911 D29 -3.13702 -0.00024 0.00000 0.03077 0.02964 -3.10738 D30 1.74321 0.00151 0.00000 0.07518 0.07524 1.81845 D31 -1.40651 0.00100 0.00000 0.06954 0.06848 -1.33803 D32 -1.73684 0.00296 0.00000 0.20076 0.20035 -1.53649 D33 1.39663 0.00245 0.00000 0.19513 0.19358 1.59020 D34 3.07533 0.00003 0.00000 -0.00257 -0.00256 3.07276 D35 -0.07891 0.00004 0.00000 0.00220 0.00219 -0.07671 D36 -3.14068 0.00021 0.00000 0.01213 0.01217 -3.12852 D37 0.03598 -0.00003 0.00000 0.00298 0.00295 0.03892 D38 -0.85226 0.00001 0.00000 0.00074 0.00074 -0.85152 D39 1.27200 0.00001 0.00000 0.00121 0.00121 1.27321 D40 -2.93815 0.00001 0.00000 0.00113 0.00113 -2.93702 D41 2.93940 -0.00002 0.00000 -0.00239 -0.00239 2.93701 D42 -1.26982 0.00002 0.00000 -0.00114 -0.00114 -1.27097 D43 0.84961 -0.00003 0.00000 -0.00254 -0.00254 0.84707 D44 -0.02189 -0.00039 0.00000 -0.06392 -0.06737 -0.08925 D45 3.12887 0.00017 0.00000 -0.05779 -0.06013 3.06874 D46 3.11339 -0.00058 0.00000 -0.05826 -0.06045 3.05295 D47 -0.01903 -0.00002 0.00000 -0.05214 -0.05321 -0.07224 Item Value Threshold Converged? Maximum Force 0.040713 0.000450 NO RMS Force 0.004612 0.000300 NO Maximum Displacement 0.320656 0.001800 NO RMS Displacement 0.091402 0.001200 NO Predicted change in Energy= 5.134651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412841 -0.694312 0.062834 2 6 0 1.241804 -0.935859 -0.154068 3 1 0 -1.590156 -1.259582 0.972747 4 1 0 1.666099 -1.556629 0.630759 5 6 0 1.733156 0.428693 -0.251977 6 6 0 -1.942910 0.679589 -0.006946 7 8 0 2.483396 1.003997 0.509032 8 8 0 -1.559736 1.667053 0.571499 9 8 0 -3.034091 0.694297 -0.852329 10 8 0 1.238573 1.057371 -1.382900 11 6 0 -3.681701 1.979499 -1.057634 12 1 0 -3.870435 2.468006 -0.095809 13 1 0 -3.039235 2.599955 -1.689805 14 1 0 -4.610654 1.699330 -1.565578 15 6 0 1.592149 2.457465 -1.538700 16 1 0 1.289930 2.669250 -2.568449 17 1 0 1.019979 3.044008 -0.811407 18 1 0 2.667863 2.597228 -1.386594 19 6 0 -0.904004 -1.379409 -1.128461 20 1 0 -1.645272 -1.699661 -1.862750 21 6 0 0.418735 -1.549766 -1.206555 22 1 0 0.947821 -2.092779 -1.990667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.674422 0.000000 3 H 1.085778 3.065046 0.000000 4 H 3.247460 1.086892 3.287611 0.000000 5 C 3.355227 1.453621 3.923599 2.173758 0.000000 6 C 1.474261 3.574035 2.201049 4.293283 3.692757 7 O 4.273641 2.396726 4.683231 2.690651 1.213660 8 O 2.419992 3.892329 2.954170 4.560882 3.613141 9 O 2.322544 4.629067 3.038667 5.418302 4.812236 10 O 3.491208 2.341582 4.349604 3.327251 1.385220 11 C 3.681364 5.792810 4.357597 6.629769 5.689883 12 H 4.008141 6.142043 4.498488 6.883226 5.965185 13 H 4.070515 5.760883 4.907651 6.693458 5.436676 14 H 4.313613 6.571747 4.931700 7.404242 6.601818 15 C 4.639889 3.681656 5.500079 4.563438 2.406544 16 H 5.053926 4.339166 6.022515 5.313614 3.253089 17 H 4.545102 4.039882 5.340122 4.864482 2.767934 18 H 5.439413 4.004431 6.210652 4.725227 2.619842 19 C 1.465420 2.398056 2.213649 3.119566 3.315429 20 H 2.184633 3.440668 2.869974 4.147677 4.305607 21 C 2.387011 1.470392 2.978122 2.220740 2.559925 22 H 3.427141 2.190430 3.989658 2.770425 3.161900 6 7 8 9 10 6 C 0.000000 7 O 4.468071 0.000000 8 O 1.206859 4.097616 0.000000 9 O 1.380421 5.691386 2.268758 0.000000 10 O 3.486804 2.265356 3.467264 4.320762 0.000000 11 C 2.411867 6.435407 2.693406 1.453717 5.016495 12 H 2.630910 6.548307 2.534987 2.101865 5.454215 13 H 2.778803 6.154789 2.858797 2.081567 4.557785 14 H 3.253623 7.423816 3.725083 2.001092 5.887185 15 C 4.243083 2.664600 3.874540 4.998195 1.452430 16 H 4.579443 3.697068 4.357094 5.053975 2.001579 17 H 3.875093 2.836687 3.234712 4.685968 2.078730 18 H 5.180733 2.483105 4.750994 6.034803 2.100962 19 C 2.564487 4.453817 3.549758 2.985595 3.254731 20 H 3.032066 5.475492 4.155436 2.946320 4.018463 21 C 3.462146 3.705100 4.174176 4.133195 2.738684 22 H 4.469619 4.265736 5.195081 4.991916 3.221390 11 12 13 14 15 11 C 0.000000 12 H 1.095156 0.000000 13 H 1.094243 1.802533 0.000000 14 H 1.095197 1.816317 1.815465 0.000000 15 C 5.317270 5.649944 4.636039 6.249020 0.000000 16 H 5.241702 5.725715 4.417974 6.063282 1.093879 17 H 4.826966 4.975943 4.176839 5.837890 1.095612 18 H 6.388017 6.665745 5.715148 7.335875 1.095368 19 C 4.359229 4.966758 4.550786 4.838281 4.595723 20 H 4.281527 5.044093 4.523244 4.520502 5.278976 21 C 5.412159 5.981073 5.423216 5.998357 4.188689 22 H 6.235901 6.899770 6.165134 6.742213 4.617807 16 17 18 19 20 16 H 0.000000 17 H 1.816731 0.000000 18 H 1.816773 1.801659 0.000000 19 C 4.824785 4.834134 5.351495 0.000000 20 H 5.310443 5.541776 6.106808 1.091430 0.000000 21 C 4.518167 4.649774 4.721074 1.335949 2.170988 22 H 4.809136 5.270905 5.031859 2.163689 2.625840 21 22 21 C 0.000000 22 H 1.090700 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.909287 1.385851 0.574059 2 6 0 -1.751811 1.330254 0.313284 3 1 0 1.009755 2.015575 1.452846 4 1 0 -2.253169 1.943994 1.057124 5 6 0 -2.093940 -0.082275 0.286341 6 6 0 1.583165 0.074686 0.587531 7 8 0 -2.792134 -0.692094 1.069677 8 8 0 1.296796 -0.915057 1.215949 9 8 0 2.684352 0.130573 -0.243027 10 8 0 -1.515817 -0.715220 -0.801772 11 6 0 3.468055 -1.087363 -0.368469 12 1 0 3.690689 -1.499761 0.621343 13 1 0 2.906129 -1.806426 -0.972253 14 1 0 4.370798 -0.737666 -0.880546 15 6 0 -1.716188 -2.151471 -0.882925 16 1 0 -1.375282 -2.385568 -1.895621 17 1 0 -1.097848 -2.633021 -0.117333 18 1 0 -2.773514 -2.396847 -0.735671 19 6 0 0.351569 1.946719 -0.659567 20 1 0 1.067417 2.303825 -1.402034 21 6 0 -0.980210 1.970290 -0.762374 22 1 0 -1.550107 2.410129 -1.581754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3302424 0.6412385 0.5224475 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0998194846 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 -0.005734 0.006017 -0.026154 Ang= -3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.100295053943 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9975 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 0.035013589 -0.008165095 -0.011374331 2 6 -0.036310036 -0.001928656 -0.005492742 3 1 0.008581888 0.003307816 0.002653887 4 1 0.004556194 -0.001168757 -0.005126625 5 6 -0.008424345 0.001557645 0.007089392 6 6 -0.005510250 -0.003030381 -0.002284224 7 8 0.000853457 -0.000102627 -0.000561529 8 8 0.000517533 -0.001506263 -0.000163042 9 8 -0.000018559 0.001259809 -0.000235293 10 8 0.000497820 -0.000061970 -0.001090646 11 6 -0.000102660 -0.000255526 -0.000364178 12 1 0.000019163 -0.000049776 -0.000015489 13 1 -0.000056680 0.000001059 0.000000931 14 1 -0.000031280 0.000130960 0.000002460 15 6 -0.000007382 0.000014491 -0.000188694 16 1 0.000053261 0.000020877 0.000026540 17 1 -0.000034187 -0.000052596 0.000055341 18 1 -0.000004165 0.000004735 0.000012891 19 6 -0.019697746 0.013020659 0.007333748 20 1 0.001143555 0.005068318 -0.003904054 21 6 0.020134404 -0.002419229 0.010999678 22 1 -0.001173573 -0.005645494 0.002625980 ------------------------------------------------------------------- Cartesian Forces: Max 0.036310036 RMS 0.008086361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027279415 RMS 0.003978365 Search for a saddle point. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03549 -0.00904 0.00010 0.00017 0.00041 Eigenvalues --- 0.00143 0.00898 0.01123 0.01293 0.01505 Eigenvalues --- 0.01568 0.02041 0.02121 0.02719 0.03194 Eigenvalues --- 0.03598 0.03673 0.04310 0.04335 0.04995 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07819 Eigenvalues --- 0.08246 0.11238 0.11353 0.12377 0.12667 Eigenvalues --- 0.13070 0.14242 0.14289 0.14856 0.14873 Eigenvalues --- 0.16004 0.16935 0.18210 0.21297 0.21567 Eigenvalues --- 0.22173 0.24437 0.25109 0.25871 0.25880 Eigenvalues --- 0.26276 0.26303 0.27683 0.27699 0.28179 Eigenvalues --- 0.28303 0.34497 0.35795 0.37440 0.38011 Eigenvalues --- 0.50125 0.50547 0.59274 0.91947 0.92329 Eigenvectors required to have negative eigenvalues: R1 D19 D32 D18 D33 1 -0.63096 -0.26889 -0.25957 -0.23758 -0.22956 D21 A2 D30 D20 A3 1 -0.17164 -0.16108 -0.14343 -0.14033 0.13275 RFO step: Lambda0=1.658097948D-03 Lambda=-3.85260433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.10971465 RMS(Int)= 0.00341799 Iteration 2 RMS(Cart)= 0.00650596 RMS(Int)= 0.00077662 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00077661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.05393 -0.02728 0.00000 -0.22377 -0.22365 4.83028 R2 2.05182 -0.00090 0.00000 0.00017 0.00017 2.05199 R3 2.78595 -0.00121 0.00000 0.00463 0.00463 2.79058 R4 2.76924 -0.01417 0.00000 -0.04163 -0.04158 2.72766 R5 2.05393 -0.00126 0.00000 0.00123 0.00123 2.05516 R6 2.74695 -0.00145 0.00000 0.00395 0.00395 2.75090 R7 2.77864 -0.01388 0.00000 -0.04049 -0.04057 2.73806 R8 2.29348 0.00013 0.00000 -0.00131 -0.00131 2.29218 R9 2.61769 0.00075 0.00000 0.00101 0.00101 2.61870 R10 2.28063 -0.00115 0.00000 -0.00008 -0.00008 2.28055 R11 2.60862 0.00054 0.00000 -0.00207 -0.00207 2.60655 R12 2.74713 -0.00002 0.00000 -0.00026 -0.00026 2.74686 R13 2.74469 0.00000 0.00000 0.00031 0.00031 2.74500 R14 2.06954 -0.00004 0.00000 0.00006 0.00006 2.06960 R15 2.06782 -0.00003 0.00000 -0.00011 -0.00011 2.06771 R16 2.06962 -0.00001 0.00000 -0.00001 -0.00001 2.06961 R17 2.06713 -0.00004 0.00000 -0.00029 -0.00029 2.06684 R18 2.07041 0.00003 0.00000 0.00055 0.00055 2.07095 R19 2.06994 0.00000 0.00000 -0.00005 -0.00005 2.06989 R20 2.06250 0.00036 0.00000 -0.00035 -0.00035 2.06215 R21 2.52458 0.00827 0.00000 0.01794 0.01775 2.54233 R22 2.06112 0.00035 0.00000 -0.00149 -0.00149 2.05963 A1 1.75488 -0.00451 0.00000 -0.08476 -0.08456 1.67032 A2 2.02330 0.00085 0.00000 0.05362 0.05486 2.07816 A3 1.10087 0.00454 0.00000 0.04025 0.04003 1.14091 A4 2.05570 0.00167 0.00000 0.00343 0.00405 2.05975 A5 2.08815 0.00045 0.00000 0.00892 0.01107 2.09921 A6 2.12005 -0.00232 0.00000 -0.01276 -0.01548 2.10457 A7 1.96114 0.00193 0.00000 0.06403 0.06393 2.02507 A8 1.82988 -0.00624 0.00000 -0.10179 -0.10148 1.72840 A9 1.09296 0.00463 0.00000 0.04111 0.04105 1.13401 A10 2.04073 0.00116 0.00000 -0.00103 0.00007 2.04080 A11 2.09084 -0.00071 0.00000 0.00328 -0.00022 2.09062 A12 2.13285 -0.00047 0.00000 -0.00077 0.00165 2.13450 A13 2.22900 0.00040 0.00000 -0.00029 -0.00031 2.22869 A14 1.93943 -0.00036 0.00000 0.00020 0.00018 1.93961 A15 2.11473 -0.00005 0.00000 0.00000 -0.00002 2.11470 A16 2.24678 -0.00225 0.00000 -0.01139 -0.01140 2.23539 A17 1.89983 0.00199 0.00000 0.01060 0.01059 1.91042 A18 2.13623 0.00028 0.00000 0.00098 0.00097 2.13720 A19 2.03538 0.00087 0.00000 0.00126 0.00126 2.03664 A20 2.02434 0.00006 0.00000 -0.00075 -0.00075 2.02358 A21 1.92527 -0.00011 0.00000 -0.00031 -0.00031 1.92495 A22 1.89792 0.00005 0.00000 0.00027 0.00027 1.89819 A23 1.78974 0.00022 0.00000 0.00051 0.00051 1.79026 A24 1.93440 -0.00001 0.00000 0.00012 0.00012 1.93452 A25 1.95547 -0.00006 0.00000 -0.00032 -0.00032 1.95516 A26 1.95532 -0.00008 0.00000 -0.00024 -0.00024 1.95508 A27 1.79298 0.00009 0.00000 0.00016 0.00016 1.79313 A28 1.89413 -0.00014 0.00000 -0.00100 -0.00100 1.89312 A29 1.92535 0.00001 0.00000 -0.00009 -0.00009 1.92526 A30 1.95732 0.00004 0.00000 0.00053 0.00053 1.95785 A31 1.95772 -0.00002 0.00000 0.00003 0.00003 1.95775 A32 1.93091 0.00001 0.00000 0.00030 0.00030 1.93121 A33 2.03563 0.00340 0.00000 0.03596 0.03621 2.07185 A34 2.03861 -0.00440 0.00000 -0.04098 -0.04148 1.99712 A35 2.20895 0.00100 0.00000 0.00501 0.00524 2.21419 A36 2.04783 -0.00491 0.00000 -0.04443 -0.04503 2.00280 A37 2.03858 0.00356 0.00000 0.03596 0.03624 2.07483 A38 2.19666 0.00134 0.00000 0.00827 0.00850 2.20516 D1 0.04148 0.00148 0.00000 0.02801 0.02670 0.06818 D2 -2.19249 0.00328 0.00000 0.06142 0.06137 -2.13113 D3 2.01512 0.00096 0.00000 0.01628 0.01591 2.03103 D4 2.27810 0.00069 0.00000 0.00075 -0.00114 2.27696 D5 0.04413 0.00250 0.00000 0.03415 0.03352 0.07765 D6 -2.03145 0.00017 0.00000 -0.01098 -0.01193 -2.04338 D7 -2.01824 -0.00090 0.00000 -0.01998 -0.02143 -2.03967 D8 2.03097 0.00090 0.00000 0.01343 0.01324 2.04421 D9 -0.04461 -0.00142 0.00000 -0.03171 -0.03222 -0.07683 D10 -0.82524 0.00320 0.00000 0.04349 0.04275 -0.78249 D11 2.34433 0.00269 0.00000 0.03559 0.03487 2.37919 D12 1.25327 -0.00101 0.00000 -0.02661 -0.02652 1.22674 D13 -1.86035 -0.00152 0.00000 -0.03452 -0.03441 -1.89476 D14 -2.09893 -0.00199 0.00000 -0.02768 -0.02705 -2.12599 D15 1.07064 -0.00251 0.00000 -0.03558 -0.03494 1.03570 D16 -3.09329 0.00072 0.00000 0.02626 0.02677 -3.06652 D17 0.04885 0.00116 0.00000 0.03370 0.03351 0.08236 D18 1.67191 0.00398 0.00000 0.11473 0.11553 1.78744 D19 -1.46913 0.00442 0.00000 0.12218 0.12226 -1.34687 D20 -1.25524 0.00485 0.00000 0.11652 0.11700 -1.13824 D21 1.88690 0.00528 0.00000 0.12397 0.12373 2.01063 D22 2.06573 -0.00076 0.00000 0.00197 0.00361 2.06934 D23 -1.08439 -0.00190 0.00000 -0.01005 -0.00841 -1.09280 D24 -0.11904 0.00095 0.00000 0.00088 -0.00002 -0.11906 D25 3.01403 -0.00020 0.00000 -0.01114 -0.01204 3.00199 D26 -3.05305 0.00113 0.00000 -0.00763 -0.00838 -3.06143 D27 0.08001 -0.00001 0.00000 -0.01966 -0.02040 0.05962 D28 0.04911 0.00114 0.00000 0.03371 0.03341 0.08252 D29 -3.10738 0.00007 0.00000 0.01959 0.02014 -3.08724 D30 1.81845 0.00602 0.00000 0.13047 0.12991 1.94836 D31 -1.33803 0.00495 0.00000 0.11635 0.11664 -1.22139 D32 -1.53649 0.00604 0.00000 0.13870 0.13853 -1.39796 D33 1.59020 0.00498 0.00000 0.12459 0.12527 1.71547 D34 3.07276 0.00051 0.00000 0.00038 0.00038 3.07314 D35 -0.07671 -0.00054 0.00000 -0.01074 -0.01074 -0.08745 D36 -3.12852 0.00038 0.00000 0.00737 0.00740 -3.12112 D37 0.03892 -0.00004 0.00000 0.00032 0.00030 0.03922 D38 -0.85152 0.00003 0.00000 0.00041 0.00041 -0.85112 D39 1.27321 -0.00001 0.00000 0.00053 0.00053 1.27374 D40 -2.93702 0.00003 0.00000 0.00064 0.00064 -2.93638 D41 2.93701 -0.00002 0.00000 -0.00113 -0.00113 2.93588 D42 -1.27097 0.00001 0.00000 -0.00089 -0.00089 -1.27186 D43 0.84707 -0.00005 0.00000 -0.00121 -0.00121 0.84586 D44 -0.08925 -0.00206 0.00000 -0.05881 -0.05652 -0.14578 D45 3.06874 -0.00090 0.00000 -0.04346 -0.04231 3.02643 D46 3.05295 -0.00158 0.00000 -0.05053 -0.04915 3.00380 D47 -0.07224 -0.00042 0.00000 -0.03519 -0.03494 -0.10718 Item Value Threshold Converged? Maximum Force 0.027279 0.000450 NO RMS Force 0.003978 0.000300 NO Maximum Displacement 0.396249 0.001800 NO RMS Displacement 0.113908 0.001200 NO Predicted change in Energy=-1.691444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291757 -0.643917 0.036628 2 6 0 1.231766 -0.998464 -0.162463 3 1 0 -1.401202 -1.173770 0.978109 4 1 0 1.689679 -1.613019 0.609149 5 6 0 1.653111 0.393130 -0.233384 6 6 0 -1.833125 0.726937 -0.054788 7 8 0 2.374766 0.989766 0.537676 8 8 0 -1.420327 1.727330 0.479269 9 8 0 -2.955412 0.725238 -0.856664 10 8 0 1.136296 1.014852 -1.358856 11 6 0 -3.603012 2.007950 -1.076103 12 1 0 -3.750991 2.526697 -0.122983 13 1 0 -2.982463 2.604411 -1.751671 14 1 0 -4.552986 1.719434 -1.538436 15 6 0 1.419255 2.433809 -1.487380 16 1 0 1.116785 2.647813 -2.516434 17 1 0 0.810293 2.976892 -0.755789 18 1 0 2.484831 2.625545 -1.321390 19 6 0 -0.875339 -1.349800 -1.151554 20 1 0 -1.628440 -1.612097 -1.896437 21 6 0 0.441117 -1.622026 -1.204296 22 1 0 0.945624 -2.228967 -1.955962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556073 0.000000 3 H 1.085868 2.874745 0.000000 4 H 3.186832 1.087542 3.143663 0.000000 5 C 3.133788 1.455711 3.640291 2.176197 0.000000 6 C 1.476712 3.518829 2.205929 4.280928 3.506731 7 O 4.045165 2.397853 4.374106 2.692385 1.212968 8 O 2.415632 3.856860 2.943737 4.565844 3.425491 9 O 2.332446 4.580995 3.064015 5.403047 4.662323 10 O 3.254894 2.343909 4.085384 3.329411 1.385757 11 C 3.689508 5.766137 4.380764 6.630540 5.562791 12 H 4.015731 6.103784 4.519664 6.875620 5.811077 13 H 4.075308 5.767669 4.922066 6.722283 5.355698 14 H 4.324566 6.537861 4.963604 7.395149 6.479034 15 C 4.375453 3.683891 5.200792 4.565674 2.406567 16 H 4.811931 4.341627 5.758175 5.315275 3.253237 17 H 4.261079 4.041426 5.012495 4.868639 2.767503 18 H 5.176506 4.005836 5.901165 4.724899 2.619006 19 C 1.443416 2.354066 2.200677 3.122286 3.205293 20 H 2.188028 3.400587 2.916639 4.157869 4.189900 21 C 2.345089 1.448921 2.891014 2.201720 2.544103 22 H 3.389494 2.193776 3.902538 2.740949 3.216085 6 7 8 9 10 6 C 0.000000 7 O 4.257515 0.000000 8 O 1.206816 3.866541 0.000000 9 O 1.379325 5.515881 2.268345 0.000000 10 O 3.255910 2.265230 3.228413 4.132571 0.000000 11 C 2.411758 6.274934 2.694817 1.453578 4.850488 12 H 2.630969 6.350080 2.536472 2.101544 5.262949 13 H 2.779442 6.045501 2.861229 2.081600 4.432288 14 H 3.253292 7.268865 3.726224 2.001370 5.735557 15 C 3.942551 2.664416 3.525627 4.738642 1.452592 16 H 4.295513 3.695838 4.032178 4.799366 2.001732 17 H 3.541377 2.840650 2.839443 4.388696 2.078357 18 H 4.884028 2.478712 4.393111 5.781296 2.101020 19 C 2.536353 4.346291 3.524957 2.952871 3.111467 20 H 2.984066 5.359128 4.103543 2.881859 3.851444 21 C 3.465714 3.687129 4.185397 4.143296 2.731353 22 H 4.480320 4.315196 5.213478 5.015362 3.303823 11 12 13 14 15 11 C 0.000000 12 H 1.095186 0.000000 13 H 1.094184 1.802582 0.000000 14 H 1.095191 1.816143 1.815267 0.000000 15 C 5.057041 5.348051 4.412944 6.015031 0.000000 16 H 4.975988 5.425727 4.170201 5.827922 1.093726 17 H 4.529758 4.626924 3.938974 5.564036 1.095901 18 H 6.124003 6.350703 5.484240 7.099226 1.095339 19 C 4.326705 4.935034 4.520608 4.805723 4.437752 20 H 4.204357 4.977948 4.430944 4.447497 5.081843 21 C 5.435820 5.996241 5.466561 6.018145 4.181710 22 H 6.278192 6.930681 6.231623 6.782249 4.710135 16 17 18 19 20 16 H 0.000000 17 H 1.817168 0.000000 18 H 1.816639 1.802062 0.000000 19 C 4.670371 4.660284 5.207971 0.000000 20 H 5.105633 5.320462 5.933573 1.091244 0.000000 21 C 4.517716 4.635461 4.715119 1.345341 2.182252 22 H 4.911863 5.344126 5.132069 2.176214 2.647617 21 22 21 C 0.000000 22 H 1.089911 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.697593 1.356628 0.610521 2 6 0 -1.838662 1.265527 0.306189 3 1 0 0.674727 1.919820 1.538637 4 1 0 -2.427323 1.810153 1.040769 5 6 0 -2.011794 -0.179193 0.262521 6 6 0 1.469356 0.097964 0.581805 7 8 0 -2.652360 -0.872759 1.024054 8 8 0 1.212026 -0.945567 1.130647 9 8 0 2.607567 0.274086 -0.177137 10 8 0 -1.348990 -0.729190 -0.823074 11 6 0 3.474186 -0.882519 -0.332465 12 1 0 3.668548 -1.344962 0.641086 13 1 0 2.994174 -1.593124 -1.012073 14 1 0 4.379281 -0.445565 -0.767572 15 6 0 -1.378786 -2.178355 -0.918249 16 1 0 -1.000936 -2.361546 -1.928154 17 1 0 -0.717160 -2.590523 -0.147946 18 1 0 -2.401751 -2.547057 -0.786453 19 6 0 0.216846 1.951393 -0.613647 20 1 0 0.944585 2.321787 -1.337538 21 6 0 -1.123372 1.991027 -0.724045 22 1 0 -1.692286 2.483620 -1.512458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3484523 0.6898455 0.5509125 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9724764133 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 -0.015509 0.009348 -0.030907 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.116418613351 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 0.9971 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 0.026370418 -0.007034811 -0.009322617 2 6 -0.029687200 -0.001981293 -0.003726810 3 1 0.010122331 0.004609315 0.002802639 4 1 0.007167680 -0.000656782 -0.005242105 5 6 -0.008412132 0.004448232 0.008498965 6 6 -0.007103505 -0.003994011 0.000051833 7 8 0.000708262 -0.000744466 -0.000937183 8 8 0.000074491 -0.000162814 -0.000047848 9 8 -0.000219030 0.001045495 -0.000385618 10 8 0.001670543 -0.000338966 -0.001284873 11 6 -0.000024149 -0.000246499 -0.000305340 12 1 0.000018686 -0.000049283 -0.000009729 13 1 -0.000073799 -0.000018904 0.000023311 14 1 -0.000009408 0.000110828 0.000018799 15 6 0.000216504 0.000260737 -0.000225854 16 1 0.000050548 -0.000031790 0.000019543 17 1 -0.000358533 -0.000106161 0.000304931 18 1 -0.000027843 0.000011789 -0.000012221 19 6 -0.023704337 0.011997030 0.002049950 20 1 0.002092542 0.007073721 -0.004373136 21 6 0.022973069 -0.007319901 0.007485407 22 1 -0.001845139 -0.006871466 0.004617958 ------------------------------------------------------------------- Cartesian Forces: Max 0.029687200 RMS 0.007459256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019188833 RMS 0.003610048 Search for a saddle point. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03833 -0.00024 0.00017 0.00040 0.00095 Eigenvalues --- 0.00212 0.00901 0.01148 0.01269 0.01512 Eigenvalues --- 0.01577 0.02026 0.02182 0.02753 0.03195 Eigenvalues --- 0.03588 0.03687 0.04299 0.04337 0.05117 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07817 Eigenvalues --- 0.08246 0.11241 0.11356 0.12385 0.12618 Eigenvalues --- 0.13072 0.14243 0.14290 0.14856 0.14874 Eigenvalues --- 0.16006 0.16936 0.18197 0.21297 0.21569 Eigenvalues --- 0.22234 0.24437 0.25122 0.25871 0.25880 Eigenvalues --- 0.26276 0.26303 0.27683 0.27700 0.28198 Eigenvalues --- 0.28301 0.34502 0.35808 0.37443 0.38022 Eigenvalues --- 0.50125 0.50548 0.59652 0.91950 0.92329 Eigenvectors required to have negative eigenvalues: R1 D19 D32 D18 D33 1 -0.53906 -0.29812 -0.28450 -0.26154 -0.25181 D21 A2 D30 D20 D31 1 -0.21237 -0.17920 -0.17644 -0.17579 -0.14375 RFO step: Lambda0=3.557831059D-04 Lambda=-3.19051085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.07018738 RMS(Int)= 0.00578199 Iteration 2 RMS(Cart)= 0.01465369 RMS(Int)= 0.00049091 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00049077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83028 -0.01919 0.00000 -0.25815 -0.25840 4.57188 R2 2.05199 -0.00084 0.00000 -0.00061 -0.00061 2.05138 R3 2.79058 -0.00035 0.00000 0.00246 0.00246 2.79305 R4 2.72766 -0.00865 0.00000 -0.00842 -0.00826 2.71940 R5 2.05516 -0.00033 0.00000 0.00319 0.00319 2.05834 R6 2.75090 0.00125 0.00000 0.01175 0.01175 2.76264 R7 2.73806 -0.00933 0.00000 -0.01751 -0.01745 2.72062 R8 2.29218 -0.00054 0.00000 -0.00223 -0.00223 2.28995 R9 2.61870 0.00030 0.00000 -0.00275 -0.00275 2.61595 R10 2.28055 -0.00013 0.00000 0.00026 0.00026 2.28081 R11 2.60655 0.00063 0.00000 0.00118 0.00118 2.60772 R12 2.74686 -0.00010 0.00000 -0.00067 -0.00067 2.74620 R13 2.74500 0.00010 0.00000 0.00152 0.00152 2.74652 R14 2.06960 -0.00003 0.00000 0.00008 0.00008 2.06968 R15 2.06771 -0.00007 0.00000 -0.00024 -0.00024 2.06747 R16 2.06961 -0.00003 0.00000 -0.00008 -0.00008 2.06953 R17 2.06684 -0.00004 0.00000 -0.00021 -0.00021 2.06663 R18 2.07095 0.00035 0.00000 0.00149 0.00149 2.07245 R19 2.06989 -0.00003 0.00000 -0.00029 -0.00029 2.06960 R20 2.06215 -0.00016 0.00000 -0.00650 -0.00650 2.05565 R21 2.54233 0.01388 0.00000 0.01901 0.01922 2.56154 R22 2.05963 -0.00021 0.00000 -0.00650 -0.00650 2.05314 A1 1.67032 -0.00536 0.00000 -0.04945 -0.04929 1.62103 A2 2.07816 0.00269 0.00000 0.03473 0.03539 2.11355 A3 1.14091 0.00491 0.00000 0.05090 0.05034 1.19125 A4 2.05975 0.00065 0.00000 -0.00502 -0.00481 2.05494 A5 2.09921 0.00105 0.00000 0.00811 0.00957 2.10878 A6 2.10457 -0.00205 0.00000 -0.00903 -0.01114 2.09343 A7 2.02507 0.00246 0.00000 0.01775 0.01765 2.04272 A8 1.72840 -0.00606 0.00000 -0.04134 -0.04159 1.68681 A9 1.13401 0.00525 0.00000 0.05502 0.05485 1.18886 A10 2.04080 -0.00012 0.00000 -0.01646 -0.01648 2.02433 A11 2.09062 -0.00129 0.00000 -0.00849 -0.01024 2.08038 A12 2.13450 0.00129 0.00000 0.02165 0.02335 2.15785 A13 2.22869 -0.00047 0.00000 -0.00655 -0.00658 2.22211 A14 1.93961 0.00058 0.00000 0.00316 0.00313 1.94275 A15 2.11470 -0.00013 0.00000 0.00314 0.00311 2.11781 A16 2.23539 -0.00064 0.00000 0.00529 0.00529 2.24068 A17 1.91042 0.00102 0.00000 -0.00152 -0.00152 1.90890 A18 2.13720 -0.00037 0.00000 -0.00373 -0.00373 2.13347 A19 2.03664 0.00061 0.00000 0.00049 0.00049 2.03713 A20 2.02358 -0.00015 0.00000 -0.00080 -0.00080 2.02279 A21 1.92495 -0.00010 0.00000 -0.00024 -0.00024 1.92471 A22 1.89819 0.00005 0.00000 0.00046 0.00046 1.89865 A23 1.79026 0.00017 0.00000 0.00040 0.00040 1.79066 A24 1.93452 0.00000 0.00000 -0.00013 -0.00013 1.93439 A25 1.95516 -0.00005 0.00000 -0.00032 -0.00032 1.95484 A26 1.95508 -0.00006 0.00000 -0.00011 -0.00011 1.95497 A27 1.79313 0.00004 0.00000 -0.00027 -0.00027 1.79287 A28 1.89312 -0.00054 0.00000 -0.00377 -0.00377 1.88935 A29 1.92526 0.00013 0.00000 0.00093 0.00093 1.92619 A30 1.95785 0.00013 0.00000 0.00073 0.00072 1.95857 A31 1.95775 0.00002 0.00000 0.00038 0.00038 1.95812 A32 1.93121 0.00018 0.00000 0.00168 0.00168 1.93290 A33 2.07185 0.00351 0.00000 0.03434 0.03425 2.10610 A34 1.99712 -0.00512 0.00000 -0.05365 -0.05346 1.94366 A35 2.21419 0.00161 0.00000 0.01927 0.01916 2.23335 A36 2.00280 -0.00537 0.00000 -0.05592 -0.05576 1.94704 A37 2.07483 0.00350 0.00000 0.03538 0.03534 2.11017 A38 2.20516 0.00184 0.00000 0.02048 0.02039 2.22555 D1 0.06818 0.00138 0.00000 0.00334 0.00278 0.07096 D2 -2.13113 0.00454 0.00000 0.04371 0.04327 -2.08786 D3 2.03103 0.00090 0.00000 0.00661 0.00615 2.03718 D4 2.27696 -0.00046 0.00000 -0.02226 -0.02312 2.25384 D5 0.07765 0.00270 0.00000 0.01812 0.01737 0.09502 D6 -2.04338 -0.00094 0.00000 -0.01899 -0.01974 -2.06312 D7 -2.03967 -0.00156 0.00000 -0.02115 -0.02149 -2.06116 D8 2.04421 0.00160 0.00000 0.01923 0.01899 2.06320 D9 -0.07683 -0.00204 0.00000 -0.01787 -0.01812 -0.09494 D10 -0.78249 0.00378 0.00000 0.08007 0.07962 -0.70287 D11 2.37919 0.00338 0.00000 0.07766 0.07721 2.45641 D12 1.22674 -0.00101 0.00000 0.03476 0.03471 1.26146 D13 -1.89476 -0.00141 0.00000 0.03235 0.03231 -1.86245 D14 -2.12599 -0.00271 0.00000 0.00428 0.00477 -2.12121 D15 1.03570 -0.00311 0.00000 0.00187 0.00237 1.03807 D16 -3.06652 0.00078 0.00000 0.01250 0.01301 -3.05351 D17 0.08236 0.00146 0.00000 0.01813 0.01814 0.10050 D18 1.78744 0.00500 0.00000 0.04691 0.04741 1.83485 D19 -1.34687 0.00568 0.00000 0.05254 0.05254 -1.29433 D20 -1.13824 0.00679 0.00000 0.07973 0.08012 -1.05812 D21 2.01063 0.00748 0.00000 0.08535 0.08526 2.09589 D22 2.06934 -0.00089 0.00000 -0.06474 -0.06385 2.00550 D23 -1.09280 -0.00247 0.00000 -0.07877 -0.07785 -1.17064 D24 -0.11906 0.00057 0.00000 -0.04740 -0.04783 -0.16689 D25 3.00199 -0.00101 0.00000 -0.06142 -0.06183 2.94016 D26 -3.06143 0.00144 0.00000 -0.02738 -0.02789 -3.08931 D27 0.05962 -0.00014 0.00000 -0.04141 -0.04189 0.01773 D28 0.08252 0.00146 0.00000 0.01813 0.01816 0.10068 D29 -3.08724 0.00061 0.00000 0.01654 0.01723 -3.07000 D30 1.94836 0.00719 0.00000 0.06710 0.06658 2.01494 D31 -1.22139 0.00634 0.00000 0.06551 0.06565 -1.15574 D32 -1.39796 0.00644 0.00000 0.04579 0.04552 -1.35244 D33 1.71547 0.00559 0.00000 0.04420 0.04459 1.76006 D34 3.07314 0.00019 0.00000 -0.00812 -0.00809 3.06506 D35 -0.08745 -0.00128 0.00000 -0.02122 -0.02126 -0.10870 D36 -3.12112 0.00033 0.00000 0.00039 0.00039 -3.12073 D37 0.03922 -0.00004 0.00000 -0.00197 -0.00197 0.03725 D38 -0.85112 0.00003 0.00000 0.00004 0.00004 -0.85108 D39 1.27374 0.00000 0.00000 0.00002 0.00002 1.27376 D40 -2.93638 0.00004 0.00000 0.00030 0.00030 -2.93608 D41 2.93588 0.00000 0.00000 -0.00491 -0.00491 2.93097 D42 -1.27186 -0.00007 0.00000 -0.00588 -0.00588 -1.27774 D43 0.84586 -0.00011 0.00000 -0.00563 -0.00564 0.84023 D44 -0.14578 -0.00249 0.00000 -0.02498 -0.02340 -0.16918 D45 3.02643 -0.00158 0.00000 -0.02339 -0.02255 3.00388 D46 3.00380 -0.00174 0.00000 -0.01885 -0.01784 2.98596 D47 -0.10718 -0.00084 0.00000 -0.01726 -0.01698 -0.12416 Item Value Threshold Converged? Maximum Force 0.019189 0.000450 NO RMS Force 0.003610 0.000300 NO Maximum Displacement 0.273512 0.001800 NO RMS Displacement 0.075547 0.001200 NO Predicted change in Energy=-1.202473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208377 -0.612101 -0.000835 2 6 0 1.172245 -1.010200 -0.166148 3 1 0 -1.282443 -1.120807 0.955270 4 1 0 1.629063 -1.613123 0.617574 5 6 0 1.575931 0.394161 -0.211284 6 6 0 -1.762326 0.754761 -0.097566 7 8 0 2.230029 0.997317 0.611391 8 8 0 -1.324012 1.776039 0.373190 9 8 0 -2.935497 0.722888 -0.823451 10 8 0 1.148753 1.003156 -1.378732 11 6 0 -3.604633 1.994596 -1.039972 12 1 0 -3.692928 2.542638 -0.095844 13 1 0 -3.034342 2.572381 -1.773387 14 1 0 -4.581195 1.687459 -1.429004 15 6 0 1.410716 2.428900 -1.483545 16 1 0 1.202228 2.635295 -2.537077 17 1 0 0.720333 2.955155 -0.813352 18 1 0 2.450693 2.645853 -1.217441 19 6 0 -0.870806 -1.336713 -1.197428 20 1 0 -1.631719 -1.567126 -1.939880 21 6 0 0.444136 -1.664971 -1.221531 22 1 0 0.952621 -2.307816 -1.934705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.419333 0.000000 3 H 1.085543 2.700983 0.000000 4 H 3.071732 1.089229 2.972083 0.000000 5 C 2.968033 1.461927 3.438935 2.172330 0.000000 6 C 1.478016 3.425128 2.203748 4.197597 3.359601 7 O 3.845476 2.398666 4.116086 2.678731 1.211790 8 O 2.420017 3.779592 2.955040 4.501866 3.265098 9 O 2.332775 4.506572 3.048876 5.326229 4.564624 10 O 3.172336 2.350428 3.983653 3.325786 1.384301 11 C 3.690084 5.710598 4.367984 6.569221 5.485103 12 H 4.016766 6.024742 4.509557 6.789912 5.691235 13 H 4.076398 5.754432 4.914708 6.706899 5.332863 14 H 4.324760 6.478753 4.944986 7.324591 6.408249 15 C 4.278523 3.690503 5.079502 4.560737 2.405432 16 H 4.773795 4.348774 5.698981 5.308773 3.251407 17 H 4.135870 4.043159 4.873664 4.872628 2.766446 18 H 5.048087 4.013274 5.731029 4.709695 2.616806 19 C 1.439045 2.311754 2.202310 3.101609 3.155142 20 H 2.202540 3.364298 2.950099 4.144319 4.138080 21 C 2.308556 1.439688 2.831193 2.188389 2.557652 22 H 3.359346 2.204503 3.841413 2.730256 3.264870 6 7 8 9 10 6 C 0.000000 7 O 4.062062 0.000000 8 O 1.206954 3.646142 0.000000 9 O 1.379948 5.368123 2.266707 0.000000 10 O 3.190214 2.264902 3.127482 4.131342 0.000000 11 C 2.412346 6.145311 2.691844 1.453225 4.867483 12 H 2.631298 6.161949 2.533660 2.101096 5.240008 13 H 2.780314 5.990125 2.857828 2.081532 4.485142 14 H 3.254025 7.143688 3.723573 2.001353 5.770884 15 C 3.846020 2.666357 3.369336 4.715482 1.453395 16 H 4.275068 3.694888 3.948400 4.869763 2.002124 17 H 3.393770 2.853454 2.641504 4.283481 2.076896 18 H 4.751828 2.472041 4.187490 5.732718 2.102264 19 C 2.525623 4.281904 3.515887 2.940198 3.096203 20 H 2.966873 5.291356 4.076975 2.861890 3.827826 21 C 3.462207 3.692803 4.184499 4.157194 2.764073 22 H 4.486134 4.363288 5.214145 5.053465 3.363050 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.094060 1.802435 0.000000 14 H 1.095150 1.815948 1.815060 0.000000 15 C 5.053623 5.290164 4.456808 6.037856 0.000000 16 H 5.075208 5.470901 4.305312 5.964412 1.093616 17 H 4.436143 4.490196 3.894325 5.485643 1.096691 18 H 6.092832 6.246015 5.513627 7.100051 1.095185 19 C 4.312334 4.922116 4.504846 4.792310 4.412147 20 H 4.169902 4.953707 4.373853 4.421846 5.043101 21 C 5.460579 6.007200 5.509947 6.044484 4.214582 22 H 6.330865 6.963436 6.303826 6.844054 4.780154 16 17 18 19 20 16 H 0.000000 17 H 1.818175 0.000000 18 H 1.816649 1.803635 0.000000 19 C 4.676428 4.593404 5.185902 0.000000 20 H 5.103748 5.220367 5.910769 1.087802 0.000000 21 C 4.560445 4.646338 4.754943 1.355510 2.198811 22 H 4.985930 5.386116 5.224703 2.193514 2.688393 21 22 21 C 0.000000 22 H 1.086473 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.594985 1.311924 0.607269 2 6 0 -1.807512 1.251643 0.328797 3 1 0 0.526497 1.827620 1.560039 4 1 0 -2.406417 1.758931 1.084039 5 6 0 -1.935847 -0.203852 0.280877 6 6 0 1.401274 0.074473 0.551205 7 8 0 -2.502077 -0.918088 1.079430 8 8 0 1.142290 -1.010256 1.012755 9 8 0 2.580080 0.326276 -0.120559 10 8 0 -1.346820 -0.723585 -0.858953 11 6 0 3.486994 -0.796201 -0.292070 12 1 0 3.632803 -1.315463 0.661151 13 1 0 3.071351 -1.473189 -1.044330 14 1 0 4.405078 -0.310581 -0.639414 15 6 0 -1.329300 -2.173374 -0.959762 16 1 0 -1.036242 -2.338947 -2.000290 17 1 0 -0.584175 -2.557852 -0.252870 18 1 0 -2.320852 -2.582730 -0.739116 19 6 0 0.183169 1.956783 -0.611507 20 1 0 0.920861 2.325430 -1.320889 21 6 0 -1.167503 2.030046 -0.699394 22 1 0 -1.754235 2.563351 -1.442196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3488390 0.7165738 0.5661184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5024935391 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.010539 -0.000117 -0.007876 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.127983592041 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9968 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 0.025760669 -0.005470596 -0.006531801 2 6 -0.026519911 0.001564390 0.001917208 3 1 0.008015522 0.003608191 0.001986200 4 1 0.006735378 -0.000144840 -0.003545151 5 6 -0.006757775 0.003234019 0.005028599 6 6 -0.006240770 -0.002903065 0.001123212 7 8 0.000759704 -0.000596431 -0.000088673 8 8 -0.000213557 0.000281231 0.000051170 9 8 0.000004510 0.000547741 -0.000273589 10 8 0.001719132 -0.000869023 -0.000998838 11 6 -0.000032567 -0.000117120 -0.000141710 12 1 0.000006441 -0.000017783 -0.000002765 13 1 -0.000037634 -0.000008631 0.000004666 14 1 -0.000010299 0.000056661 0.000015177 15 6 0.000105741 0.000318408 -0.000095591 16 1 0.000043578 -0.000064750 0.000005582 17 1 -0.000364599 -0.000098611 0.000333793 18 1 -0.000038444 0.000001793 0.000004179 19 6 -0.013834636 0.005744487 -0.001048420 20 1 0.002382652 0.006214416 -0.003642283 21 6 0.010653794 -0.005372676 0.001347390 22 1 -0.002136928 -0.005907808 0.004551645 ------------------------------------------------------------------- Cartesian Forces: Max 0.026519911 RMS 0.005785107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019313230 RMS 0.002882287 Search for a saddle point. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03968 -0.00051 0.00017 0.00041 0.00146 Eigenvalues --- 0.00588 0.00947 0.01152 0.01359 0.01520 Eigenvalues --- 0.01602 0.02050 0.02201 0.02782 0.03218 Eigenvalues --- 0.03592 0.03693 0.04336 0.04365 0.05136 Eigenvalues --- 0.06010 0.06013 0.06040 0.06044 0.07816 Eigenvalues --- 0.08275 0.11242 0.11356 0.12389 0.12592 Eigenvalues --- 0.13073 0.14243 0.14291 0.14856 0.14874 Eigenvalues --- 0.16007 0.16937 0.18206 0.21297 0.21574 Eigenvalues --- 0.22485 0.24445 0.25218 0.25871 0.25880 Eigenvalues --- 0.26276 0.26304 0.27683 0.27700 0.28270 Eigenvalues --- 0.28330 0.34510 0.35823 0.37444 0.38029 Eigenvalues --- 0.50125 0.50550 0.59806 0.91950 0.92331 Eigenvectors required to have negative eigenvalues: R1 D19 D32 D18 D33 1 0.62520 0.27053 0.26336 0.23678 0.23046 D21 A2 D30 D20 A7 1 0.17245 0.15950 0.14755 0.13870 0.13327 RFO step: Lambda0=4.806505931D-04 Lambda=-2.44788718D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.15556416 RMS(Int)= 0.01011664 Iteration 2 RMS(Cart)= 0.01467683 RMS(Int)= 0.00096156 Iteration 3 RMS(Cart)= 0.00011498 RMS(Int)= 0.00096010 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57188 -0.01931 0.00000 -0.21869 -0.21873 4.35314 R2 2.05138 -0.00049 0.00000 -0.00062 -0.00062 2.05076 R3 2.79305 0.00040 0.00000 0.00710 0.00710 2.80015 R4 2.71940 -0.00356 0.00000 -0.00833 -0.00796 2.71145 R5 2.05834 0.00035 0.00000 0.00447 0.00447 2.06281 R6 2.76264 0.00047 0.00000 0.00621 0.00621 2.76885 R7 2.72062 -0.00234 0.00000 0.00768 0.00738 2.72799 R8 2.28995 0.00005 0.00000 -0.00090 -0.00090 2.28906 R9 2.61595 -0.00013 0.00000 -0.00274 -0.00274 2.61321 R10 2.28081 0.00018 0.00000 -0.00071 -0.00071 2.28010 R11 2.60772 0.00026 0.00000 0.00287 0.00287 2.61059 R12 2.74620 -0.00002 0.00000 -0.00057 -0.00057 2.74563 R13 2.74652 0.00009 0.00000 0.00238 0.00238 2.74890 R14 2.06968 -0.00001 0.00000 0.00013 0.00013 2.06981 R15 2.06747 -0.00003 0.00000 -0.00025 -0.00025 2.06723 R16 2.06953 -0.00001 0.00000 0.00003 0.00003 2.06956 R17 2.06663 -0.00003 0.00000 -0.00060 -0.00060 2.06604 R18 2.07245 0.00039 0.00000 0.00313 0.00313 2.07557 R19 2.06960 -0.00004 0.00000 -0.00062 -0.00062 2.06898 R20 2.05565 -0.00050 0.00000 -0.00735 -0.00735 2.04830 R21 2.56154 0.00546 0.00000 0.01548 0.01547 2.57701 R22 2.05314 -0.00049 0.00000 -0.00836 -0.00836 2.04478 A1 1.62103 -0.00442 0.00000 -0.09120 -0.09028 1.53075 A2 2.11355 0.00244 0.00000 0.08708 0.08874 2.20230 A3 1.19125 0.00465 0.00000 0.04859 0.04778 1.23903 A4 2.05494 0.00028 0.00000 -0.00310 -0.00131 2.05362 A5 2.10878 0.00128 0.00000 0.01196 0.01409 2.12288 A6 2.09343 -0.00203 0.00000 -0.01673 -0.02121 2.07222 A7 2.04272 0.00194 0.00000 0.05451 0.05438 2.09711 A8 1.68681 -0.00442 0.00000 -0.07499 -0.07391 1.61290 A9 1.18886 0.00415 0.00000 0.04039 0.03965 1.22851 A10 2.02433 -0.00033 0.00000 -0.00685 -0.00592 2.01841 A11 2.08038 -0.00102 0.00000 -0.00508 -0.00804 2.07234 A12 2.15785 0.00116 0.00000 0.01027 0.01238 2.17023 A13 2.22211 -0.00066 0.00000 -0.00826 -0.00834 2.21377 A14 1.94275 0.00021 0.00000 0.00237 0.00230 1.94504 A15 2.11781 0.00041 0.00000 0.00522 0.00514 2.12296 A16 2.24068 0.00018 0.00000 0.01649 0.01649 2.25716 A17 1.90890 0.00029 0.00000 -0.01105 -0.01105 1.89785 A18 2.13347 -0.00047 0.00000 -0.00538 -0.00538 2.12809 A19 2.03713 0.00032 0.00000 0.00089 0.00089 2.03802 A20 2.02279 -0.00041 0.00000 -0.00397 -0.00397 2.01882 A21 1.92471 -0.00004 0.00000 -0.00042 -0.00042 1.92429 A22 1.89865 0.00003 0.00000 0.00081 0.00081 1.89946 A23 1.79066 0.00009 0.00000 0.00016 0.00016 1.79081 A24 1.93439 0.00000 0.00000 -0.00006 -0.00006 1.93433 A25 1.95484 -0.00003 0.00000 -0.00051 -0.00051 1.95433 A26 1.95497 -0.00003 0.00000 0.00008 0.00008 1.95505 A27 1.79287 0.00000 0.00000 -0.00035 -0.00035 1.79252 A28 1.88935 -0.00053 0.00000 -0.00539 -0.00540 1.88395 A29 1.92619 0.00011 0.00000 0.00027 0.00026 1.92646 A30 1.95857 0.00018 0.00000 0.00231 0.00231 1.96088 A31 1.95812 0.00005 0.00000 0.00124 0.00124 1.95936 A32 1.93290 0.00015 0.00000 0.00146 0.00146 1.93435 A33 2.10610 0.00311 0.00000 0.03288 0.03282 2.13892 A34 1.94366 -0.00456 0.00000 -0.05066 -0.05052 1.89314 A35 2.23335 0.00145 0.00000 0.01761 0.01746 2.25081 A36 1.94704 -0.00458 0.00000 -0.04786 -0.04822 1.89882 A37 2.11017 0.00305 0.00000 0.02794 0.02818 2.13834 A38 2.22555 0.00152 0.00000 0.02003 0.02018 2.24573 D1 0.07096 0.00086 0.00000 0.00858 0.00801 0.07897 D2 -2.08786 0.00339 0.00000 0.04259 0.04276 -2.04510 D3 2.03718 0.00086 0.00000 0.00623 0.00591 2.04309 D4 2.25384 -0.00101 0.00000 -0.02355 -0.02604 2.22780 D5 0.09502 0.00151 0.00000 0.01046 0.00870 0.10372 D6 -2.06312 -0.00101 0.00000 -0.02591 -0.02814 -2.09127 D7 -2.06116 -0.00159 0.00000 -0.03529 -0.03590 -2.09706 D8 2.06320 0.00094 0.00000 -0.00128 -0.00115 2.06205 D9 -0.09494 -0.00158 0.00000 -0.03765 -0.03800 -0.13294 D10 -0.70287 0.00329 0.00000 0.21671 0.21545 -0.48742 D11 2.45641 0.00309 0.00000 0.21279 0.21151 2.66792 D12 1.26146 -0.00077 0.00000 0.15526 0.15548 1.41693 D13 -1.86245 -0.00097 0.00000 0.15134 0.15154 -1.71091 D14 -2.12121 -0.00273 0.00000 0.12122 0.12229 -1.99892 D15 1.03807 -0.00294 0.00000 0.11730 0.11836 1.15642 D16 -3.05351 0.00085 0.00000 0.02566 0.02677 -3.02674 D17 0.10050 0.00136 0.00000 0.03918 0.03931 0.13981 D18 1.83485 0.00397 0.00000 0.11487 0.11583 1.95068 D19 -1.29433 0.00448 0.00000 0.12839 0.12837 -1.16596 D20 -1.05812 0.00615 0.00000 0.15225 0.15280 -0.90532 D21 2.09589 0.00667 0.00000 0.16577 0.16534 2.26123 D22 2.00550 -0.00078 0.00000 -0.12041 -0.11886 1.88663 D23 -1.17064 -0.00192 0.00000 -0.14277 -0.14117 -1.31181 D24 -0.16689 0.00000 0.00000 -0.13277 -0.13351 -0.30040 D25 2.94016 -0.00114 0.00000 -0.15513 -0.15581 2.78434 D26 -3.08931 0.00111 0.00000 -0.12328 -0.12417 3.06970 D27 0.01773 -0.00003 0.00000 -0.14564 -0.14648 -0.12875 D28 0.10068 0.00134 0.00000 0.03907 0.03906 0.13974 D29 -3.07000 0.00108 0.00000 0.04315 0.04435 -3.02566 D30 2.01494 0.00570 0.00000 0.12204 0.12114 2.13608 D31 -1.15574 0.00544 0.00000 0.12613 0.12643 -1.02932 D32 -1.35244 0.00464 0.00000 0.11214 0.11189 -1.24055 D33 1.76006 0.00439 0.00000 0.11622 0.11718 1.87724 D34 3.06506 -0.00020 0.00000 -0.01598 -0.01591 3.04915 D35 -0.10870 -0.00129 0.00000 -0.03710 -0.03718 -0.14588 D36 -3.12073 0.00016 0.00000 0.00089 0.00087 -3.11986 D37 0.03725 -0.00003 0.00000 -0.00301 -0.00299 0.03426 D38 -0.85108 0.00002 0.00000 -0.00105 -0.00105 -0.85213 D39 1.27376 0.00001 0.00000 -0.00087 -0.00087 1.27289 D40 -2.93608 0.00003 0.00000 -0.00034 -0.00034 -2.93643 D41 2.93097 0.00001 0.00000 0.01475 0.01475 2.94573 D42 -1.27774 -0.00002 0.00000 0.01484 0.01484 -1.26289 D43 0.84023 -0.00010 0.00000 0.01337 0.01337 0.85360 D44 -0.16918 -0.00174 0.00000 -0.05779 -0.05477 -0.22395 D45 3.00388 -0.00149 0.00000 -0.06226 -0.06054 2.94335 D46 2.98596 -0.00119 0.00000 -0.04312 -0.04126 2.94470 D47 -0.12416 -0.00093 0.00000 -0.04758 -0.04702 -0.17119 Item Value Threshold Converged? Maximum Force 0.019313 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.550363 0.001800 NO RMS Displacement 0.157905 0.001200 NO Predicted change in Energy=-1.293873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119847 -0.525217 -0.090999 2 6 0 1.127201 -1.028874 -0.151049 3 1 0 -1.159538 -1.016293 0.875936 4 1 0 1.575489 -1.631344 0.641189 5 6 0 1.507246 0.386137 -0.163825 6 6 0 -1.716568 0.826621 -0.201057 7 8 0 2.011305 1.010995 0.743239 8 8 0 -1.249099 1.896029 0.104996 9 8 0 -2.988942 0.708694 -0.726041 10 8 0 1.286417 0.957720 -1.403502 11 6 0 -3.727454 1.942306 -0.935290 12 1 0 -3.685912 2.566279 -0.036063 13 1 0 -3.300033 2.468412 -1.793896 14 1 0 -4.741731 1.582264 -1.137765 15 6 0 1.519364 2.391173 -1.486976 16 1 0 1.489975 2.577216 -2.563928 17 1 0 0.704232 2.898088 -0.953159 18 1 0 2.489636 2.645917 -1.048350 19 6 0 -0.836228 -1.253946 -1.294022 20 1 0 -1.576723 -1.409058 -2.070215 21 6 0 0.450987 -1.700385 -1.235375 22 1 0 0.948695 -2.414987 -1.877606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303585 0.000000 3 H 1.085216 2.506797 0.000000 4 H 3.004073 1.091592 2.813141 0.000000 5 C 2.781634 1.465214 3.187420 2.173231 0.000000 6 C 1.481774 3.395936 2.206021 4.193878 3.253981 7 O 3.586086 2.396342 3.765866 2.679982 1.211317 8 O 2.432601 3.777223 3.013965 4.550622 3.154279 9 O 2.327945 4.504707 2.981380 5.308401 4.542668 10 O 3.116388 2.353836 3.882687 3.311734 1.382850 11 C 3.687968 5.745487 4.316021 6.586157 5.515334 12 H 4.018090 6.008694 4.477625 6.764691 5.633669 13 H 4.076135 5.876253 4.883942 6.819703 5.486614 14 H 4.319171 6.498924 4.862057 7.307477 6.436536 15 C 4.173670 3.692589 4.936668 4.551141 2.402300 16 H 4.748857 4.354018 5.636124 5.290753 3.249865 17 H 3.973613 4.030299 4.705486 4.880245 2.752776 18 H 4.899079 4.020630 5.516441 4.688835 2.618030 19 C 1.434835 2.283001 2.206745 3.115100 3.075562 20 H 2.215223 3.337506 3.001352 4.163840 4.045728 21 C 2.271154 1.443591 2.742153 2.188781 2.572446 22 H 3.322961 2.221300 3.739383 2.711327 3.330964 6 7 8 9 10 6 C 0.000000 7 O 3.850029 0.000000 8 O 1.206577 3.438149 0.000000 9 O 1.381466 5.220405 2.264385 0.000000 10 O 3.237434 2.266451 3.095938 4.335857 0.000000 11 C 2.414024 6.051294 2.688230 1.452923 5.131036 12 H 2.632859 5.956887 2.531243 2.100585 5.401981 13 H 2.782081 6.063944 2.853023 2.081754 4.844596 14 H 3.255769 7.033351 3.720401 2.001228 6.066238 15 C 3.817416 2.668475 3.231707 4.871815 1.454655 16 H 4.350823 3.696240 3.884547 5.189403 2.002696 17 H 3.273669 2.854352 2.437072 4.299368 2.075277 18 H 4.660461 2.472158 3.983802 5.819925 2.103301 19 C 2.509648 4.169991 3.471319 2.967951 3.067421 20 H 2.917460 5.161989 3.970199 2.878548 3.774085 21 C 3.486240 3.701498 4.197747 4.230389 2.791368 22 H 4.519123 4.442445 5.229328 5.156401 3.422570 11 12 13 14 15 11 C 0.000000 12 H 1.095298 0.000000 13 H 1.093929 1.802347 0.000000 14 H 1.095164 1.815706 1.815010 0.000000 15 C 5.294803 5.406543 4.829777 6.322784 0.000000 16 H 5.502467 5.760211 4.852727 6.469779 1.093299 17 H 4.533617 4.497169 4.114073 5.605711 1.098345 18 H 6.257800 6.258471 5.840172 7.309721 1.094858 19 C 4.324801 4.929227 4.491788 4.829230 4.344299 20 H 4.140693 4.938599 4.252167 4.453622 4.936364 21 C 5.551452 6.062731 5.635686 6.144073 4.236223 22 H 6.460676 7.048679 6.473506 6.993306 4.855659 16 17 18 19 20 16 H 0.000000 17 H 1.820694 0.000000 18 H 1.816870 1.805635 0.000000 19 C 4.658506 4.441687 5.131340 0.000000 20 H 5.053590 5.000208 5.832864 1.083914 0.000000 21 C 4.598089 4.614080 4.804311 1.363697 2.212112 22 H 5.068146 5.398437 5.354896 2.207835 2.725203 21 22 21 C 0.000000 22 H 1.082049 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.521506 1.209399 0.552774 2 6 0 -1.776400 1.269581 0.402747 3 1 0 0.426556 1.676889 1.527520 4 1 0 -2.364351 1.755773 1.183456 5 6 0 -1.873249 -0.191584 0.353062 6 6 0 1.373574 0.001553 0.449126 7 8 0 -2.281778 -0.922561 1.228312 8 8 0 1.111191 -1.144776 0.719148 9 8 0 2.618544 0.375489 -0.018498 10 8 0 -1.496484 -0.681421 -0.884024 11 6 0 3.590533 -0.686699 -0.213383 12 1 0 3.635460 -1.327060 0.674084 13 1 0 3.307975 -1.266083 -1.097213 14 1 0 4.522666 -0.132566 -0.366510 15 6 0 -1.442770 -2.130590 -0.998230 16 1 0 -1.335059 -2.283037 -2.075476 17 1 0 -0.566468 -2.481979 -0.436996 18 1 0 -2.361617 -2.578259 -0.605769 19 6 0 0.149570 1.896399 -0.650740 20 1 0 0.875978 2.209478 -1.391809 21 6 0 -1.201176 2.083662 -0.641449 22 1 0 -1.802449 2.702674 -1.294233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3746044 0.7168400 0.5671597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7448522370 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.013893 -0.009775 -0.001072 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.139647240805 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9965 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 0.017900176 -0.005443928 -0.008490310 2 6 -0.024392813 -0.003536946 -0.006453524 3 1 0.004660973 0.002887377 0.001830174 4 1 0.005251723 0.001042428 -0.002723792 5 6 -0.002780221 0.002236801 0.002743721 6 6 -0.005252944 -0.002128826 0.002256868 7 8 0.000643941 -0.000042584 0.000501579 8 8 -0.000301025 0.000013137 -0.000016085 9 8 0.000548056 0.000072290 -0.000176760 10 8 0.001478258 -0.001078917 -0.000321517 11 6 -0.000046716 -0.000021958 0.000021013 12 1 -0.000004526 0.000015484 -0.000004722 13 1 -0.000014741 0.000005984 0.000002780 14 1 -0.000010263 0.000023261 0.000012001 15 6 -0.000275718 0.000281629 0.000028096 16 1 0.000007515 -0.000051056 0.000014360 17 1 -0.000105445 0.000105629 0.000127972 18 1 -0.000033050 -0.000020976 0.000002397 19 6 -0.011871053 0.003859271 0.003265192 20 1 0.002667198 0.005430352 -0.003095603 21 6 0.014279591 0.001105389 0.006305756 22 1 -0.002348918 -0.004753840 0.004170403 ------------------------------------------------------------------- Cartesian Forces: Max 0.024392813 RMS 0.005084285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012201792 RMS 0.002247941 Search for a saddle point. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03978 -0.00306 0.00017 0.00041 0.00146 Eigenvalues --- 0.00877 0.00968 0.01164 0.01490 0.01550 Eigenvalues --- 0.01754 0.02041 0.02282 0.02798 0.03210 Eigenvalues --- 0.03596 0.03697 0.04330 0.04335 0.05272 Eigenvalues --- 0.06010 0.06014 0.06040 0.06044 0.07816 Eigenvalues --- 0.08275 0.11242 0.11357 0.12386 0.12503 Eigenvalues --- 0.13071 0.14243 0.14291 0.14856 0.14875 Eigenvalues --- 0.16008 0.16940 0.18176 0.21297 0.21579 Eigenvalues --- 0.22666 0.24452 0.25281 0.25871 0.25880 Eigenvalues --- 0.26276 0.26304 0.27683 0.27700 0.28274 Eigenvalues --- 0.28402 0.34507 0.35826 0.37443 0.38040 Eigenvalues --- 0.50126 0.50550 0.59512 0.91951 0.92331 Eigenvectors required to have negative eigenvalues: R1 D19 D32 D18 D33 1 0.62244 0.27297 0.26291 0.23752 0.22991 D21 A2 D30 D20 A7 1 0.17697 0.16186 0.14940 0.14153 0.13414 RFO step: Lambda0=2.356503453D-05 Lambda=-1.41029412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.08897079 RMS(Int)= 0.00490919 Iteration 2 RMS(Cart)= 0.01079668 RMS(Int)= 0.00070777 Iteration 3 RMS(Cart)= 0.00001819 RMS(Int)= 0.00070772 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35314 -0.01220 0.00000 -0.24038 -0.23984 4.11331 R2 2.05076 0.00015 0.00000 0.00344 0.00344 2.05420 R3 2.80015 0.00005 0.00000 0.00368 0.00368 2.80383 R4 2.71145 -0.00568 0.00000 -0.01253 -0.01244 2.69900 R5 2.06281 -0.00040 0.00000 0.00716 0.00716 2.06997 R6 2.76885 0.00108 0.00000 0.01439 0.01439 2.78325 R7 2.72799 -0.01017 0.00000 -0.03182 -0.03215 2.69584 R8 2.28906 0.00062 0.00000 -0.00091 -0.00091 2.28815 R9 2.61321 -0.00035 0.00000 -0.00595 -0.00595 2.60726 R10 2.28010 -0.00011 0.00000 0.00123 0.00123 2.28133 R11 2.61059 -0.00039 0.00000 -0.00083 -0.00083 2.60976 R12 2.74563 0.00005 0.00000 -0.00032 -0.00032 2.74531 R13 2.74890 0.00024 0.00000 0.00232 0.00232 2.75122 R14 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 R15 2.06723 -0.00001 0.00000 -0.00009 -0.00009 2.06714 R16 2.06956 0.00000 0.00000 -0.00014 -0.00014 2.06942 R17 2.06604 -0.00002 0.00000 -0.00005 -0.00005 2.06598 R18 2.07557 0.00019 0.00000 0.00157 0.00157 2.07714 R19 2.06898 -0.00003 0.00000 -0.00022 -0.00022 2.06876 R20 2.04830 -0.00038 0.00000 -0.00679 -0.00679 2.04151 R21 2.57701 0.00579 0.00000 0.02262 0.02201 2.59902 R22 2.04478 -0.00042 0.00000 -0.00630 -0.00630 2.03848 A1 1.53075 -0.00227 0.00000 -0.06485 -0.06385 1.46690 A2 2.20230 0.00307 0.00000 0.07373 0.07431 2.27660 A3 1.23903 0.00171 0.00000 0.04289 0.04196 1.28099 A4 2.05362 -0.00099 0.00000 -0.01931 -0.01758 2.03604 A5 2.12288 0.00128 0.00000 0.01597 0.01745 2.14033 A6 2.07222 -0.00073 0.00000 -0.00643 -0.01037 2.06185 A7 2.09711 0.00121 0.00000 0.02814 0.02811 2.12521 A8 1.61290 -0.00193 0.00000 -0.02919 -0.02946 1.58344 A9 1.22851 0.00311 0.00000 0.04993 0.04994 1.27845 A10 2.01841 -0.00114 0.00000 -0.03001 -0.02958 1.98883 A11 2.07234 -0.00110 0.00000 -0.01623 -0.01848 2.05386 A12 2.17023 0.00192 0.00000 0.04002 0.04158 2.21182 A13 2.21377 -0.00018 0.00000 -0.01152 -0.01153 2.20224 A14 1.94504 -0.00033 0.00000 0.00479 0.00478 1.94982 A15 2.12296 0.00048 0.00000 0.00625 0.00624 2.12920 A16 2.25716 0.00040 0.00000 0.00096 0.00096 2.25813 A17 1.89785 -0.00019 0.00000 0.00260 0.00259 1.90044 A18 2.12809 -0.00020 0.00000 -0.00360 -0.00360 2.12449 A19 2.03802 0.00008 0.00000 0.00046 0.00046 2.03847 A20 2.01882 -0.00014 0.00000 -0.00026 -0.00026 2.01856 A21 1.92429 0.00001 0.00000 0.00025 0.00025 1.92454 A22 1.89946 0.00002 0.00000 -0.00016 -0.00016 1.89930 A23 1.79081 0.00003 0.00000 0.00045 0.00045 1.79126 A24 1.93433 -0.00002 0.00000 -0.00019 -0.00019 1.93414 A25 1.95433 -0.00002 0.00000 -0.00014 -0.00014 1.95419 A26 1.95505 -0.00001 0.00000 -0.00015 -0.00015 1.95489 A27 1.79252 -0.00006 0.00000 -0.00068 -0.00068 1.79184 A28 1.88395 0.00005 0.00000 -0.00347 -0.00347 1.88048 A29 1.92646 -0.00003 0.00000 0.00101 0.00101 1.92747 A30 1.96088 0.00005 0.00000 0.00095 0.00095 1.96183 A31 1.95936 0.00002 0.00000 0.00016 0.00016 1.95953 A32 1.93435 -0.00003 0.00000 0.00168 0.00168 1.93603 A33 2.13892 0.00214 0.00000 0.03539 0.03533 2.17425 A34 1.89314 -0.00300 0.00000 -0.05154 -0.05134 1.84180 A35 2.25081 0.00086 0.00000 0.01613 0.01601 2.26682 A36 1.89882 -0.00216 0.00000 -0.05058 -0.05071 1.84811 A37 2.13834 0.00151 0.00000 0.03569 0.03573 2.17407 A38 2.24573 0.00066 0.00000 0.01520 0.01522 2.26095 D1 0.07897 0.00046 0.00000 0.00436 0.00408 0.08305 D2 -2.04510 0.00273 0.00000 0.05038 0.05058 -1.99452 D3 2.04309 0.00050 0.00000 0.00540 0.00507 2.04816 D4 2.22780 -0.00144 0.00000 -0.04423 -0.04595 2.18184 D5 0.10372 0.00083 0.00000 0.00178 0.00055 0.10428 D6 -2.09127 -0.00140 0.00000 -0.04320 -0.04496 -2.13623 D7 -2.09706 -0.00146 0.00000 -0.02979 -0.03025 -2.12732 D8 2.06205 0.00081 0.00000 0.01622 0.01625 2.07830 D9 -0.13294 -0.00142 0.00000 -0.02876 -0.02926 -0.16220 D10 -0.48742 0.00162 0.00000 -0.09193 -0.09230 -0.57973 D11 2.66792 0.00151 0.00000 -0.08873 -0.08909 2.57883 D12 1.41693 -0.00019 0.00000 -0.14672 -0.14689 1.27004 D13 -1.71091 -0.00031 0.00000 -0.14352 -0.14368 -1.85459 D14 -1.99892 -0.00171 0.00000 -0.18210 -0.18156 -2.18048 D15 1.15642 -0.00182 0.00000 -0.17889 -0.17836 0.97807 D16 -3.02674 0.00062 0.00000 0.02689 0.02761 -2.99914 D17 0.13981 0.00067 0.00000 0.02747 0.02745 0.16725 D18 1.95068 0.00295 0.00000 0.08729 0.08773 2.03840 D19 -1.16596 0.00300 0.00000 0.08786 0.08757 -1.07839 D20 -0.90532 0.00491 0.00000 0.13007 0.13066 -0.77466 D21 2.26123 0.00497 0.00000 0.13065 0.13050 2.39173 D22 1.88663 -0.00074 0.00000 0.07956 0.08039 1.96702 D23 -1.31181 -0.00142 0.00000 0.07043 0.07129 -1.24052 D24 -0.30040 -0.00053 0.00000 0.07625 0.07579 -0.22461 D25 2.78434 -0.00121 0.00000 0.06713 0.06669 2.85103 D26 3.06970 0.00126 0.00000 0.11076 0.11036 -3.10313 D27 -0.12875 0.00058 0.00000 0.10163 0.10126 -0.02749 D28 0.13974 0.00087 0.00000 0.02802 0.02814 0.16788 D29 -3.02566 0.00128 0.00000 0.04068 0.04176 -2.98390 D30 2.13608 0.00379 0.00000 0.08468 0.08391 2.21999 D31 -1.02932 0.00421 0.00000 0.09734 0.09753 -0.93179 D32 -1.24055 0.00197 0.00000 0.04783 0.04726 -1.19329 D33 1.87724 0.00238 0.00000 0.06049 0.06088 1.93812 D34 3.04915 -0.00022 0.00000 -0.01451 -0.01447 3.03468 D35 -0.14588 -0.00088 0.00000 -0.02376 -0.02380 -0.16968 D36 -3.11986 0.00000 0.00000 -0.00533 -0.00532 -3.12519 D37 0.03426 -0.00011 0.00000 -0.00244 -0.00245 0.03182 D38 -0.85213 0.00002 0.00000 0.00195 0.00195 -0.85018 D39 1.27289 0.00001 0.00000 0.00177 0.00177 1.27466 D40 -2.93643 0.00002 0.00000 0.00175 0.00175 -2.93468 D41 2.94573 -0.00001 0.00000 -0.01280 -0.01280 2.93293 D42 -1.26289 0.00003 0.00000 -0.01357 -0.01357 -1.27646 D43 0.85360 0.00001 0.00000 -0.01309 -0.01309 0.84051 D44 -0.22395 -0.00126 0.00000 -0.03399 -0.03191 -0.25587 D45 2.94335 -0.00173 0.00000 -0.04793 -0.04674 2.89661 D46 2.94470 -0.00122 0.00000 -0.03362 -0.03236 2.91233 D47 -0.17119 -0.00169 0.00000 -0.04756 -0.04719 -0.21838 Item Value Threshold Converged? Maximum Force 0.012202 0.000450 NO RMS Force 0.002248 0.000300 NO Maximum Displacement 0.330064 0.001800 NO RMS Displacement 0.093013 0.001200 NO Predicted change in Energy=-7.752479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016407 -0.481584 -0.090826 2 6 0 1.082709 -1.051380 -0.174049 3 1 0 -0.984875 -0.939977 0.894330 4 1 0 1.552885 -1.638463 0.622275 5 6 0 1.485867 0.365105 -0.190265 6 6 0 -1.655431 0.854278 -0.183301 7 8 0 2.079765 0.949337 0.688419 8 8 0 -1.248625 1.925851 0.195695 9 8 0 -2.889126 0.718731 -0.788990 10 8 0 1.178060 0.969778 -1.391600 11 6 0 -3.659090 1.934787 -0.986117 12 1 0 -3.692202 2.517350 -0.059194 13 1 0 -3.202543 2.514569 -1.793581 14 1 0 -4.646257 1.550779 -1.264082 15 6 0 1.412347 2.405377 -1.452951 16 1 0 1.317936 2.618218 -2.521141 17 1 0 0.631158 2.898049 -0.856961 18 1 0 2.408383 2.646905 -1.068194 19 6 0 -0.844226 -1.230595 -1.294670 20 1 0 -1.598315 -1.342764 -2.060088 21 6 0 0.421942 -1.762329 -1.219547 22 1 0 0.874516 -2.544278 -1.808920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.176667 0.000000 3 H 1.087038 2.329967 0.000000 4 H 2.906569 1.095383 2.646153 0.000000 5 C 2.643510 1.472830 2.997358 2.163099 0.000000 6 C 1.483722 3.336020 2.197791 4.141981 3.179165 7 O 3.498720 2.396005 3.606096 2.641720 1.210837 8 O 2.435521 3.799438 2.961524 4.553544 3.172119 9 O 2.331366 4.391688 3.034971 5.222978 4.429909 10 O 2.934988 2.361483 3.681159 3.316491 1.379704 11 C 3.691093 5.662270 4.353363 6.520715 5.437634 12 H 4.019264 5.962281 4.493544 6.726524 5.609077 13 H 4.081115 5.805365 4.906813 6.760040 5.401112 14 H 4.322365 6.385957 4.926289 7.222117 6.337338 15 C 4.011082 3.700462 4.737911 4.547412 2.400519 16 H 4.578685 4.362352 5.443265 5.296753 3.246182 17 H 3.837102 4.033392 4.517635 4.859800 2.755143 18 H 4.740451 4.029170 5.313325 4.685503 2.613122 19 C 1.428252 2.236289 2.212682 3.096317 3.032376 20 H 2.226710 3.290887 3.044196 4.148804 3.990643 21 C 2.232300 1.426579 2.669058 2.164875 2.591783 22 H 3.283617 2.223711 3.652215 2.681677 3.385012 6 7 8 9 10 6 C 0.000000 7 O 3.836746 0.000000 8 O 1.207227 3.503504 0.000000 9 O 1.381027 5.189007 2.262297 0.000000 10 O 3.082531 2.267150 3.053258 4.119244 0.000000 11 C 2.413848 6.058848 2.684604 1.452754 4.949109 12 H 2.632422 6.027702 2.527035 2.100610 5.281074 13 H 2.782647 6.042603 2.849843 2.081458 4.662366 14 H 3.255494 7.029463 3.716924 2.001380 5.854613 15 C 3.664585 2.674129 3.166821 4.667794 1.455884 16 H 4.173474 3.696866 3.801027 4.930291 2.003192 17 H 3.139953 2.878218 2.363649 4.140827 2.074408 18 H 4.528921 2.464836 3.935866 5.644414 2.105003 19 C 2.497977 4.151442 3.513954 2.870052 2.990097 20 H 2.890084 5.131889 3.986813 2.744384 3.674641 21 C 3.497988 3.706999 4.289100 4.159833 2.840023 22 H 4.538001 4.460344 5.339313 5.084534 3.551744 11 12 13 14 15 11 C 0.000000 12 H 1.095291 0.000000 13 H 1.093883 1.802185 0.000000 14 H 1.095091 1.815553 1.814819 0.000000 15 C 5.114574 5.292592 4.628733 6.121494 0.000000 16 H 5.253015 5.583265 4.579828 6.187990 1.093272 17 H 4.398952 4.412801 3.965045 5.461867 1.099175 18 H 6.109670 6.184821 5.659169 7.141974 1.094742 19 C 4.247153 4.866668 4.453855 4.710882 4.282228 20 H 4.017779 4.825807 4.186119 4.277401 4.845747 21 C 5.511622 6.048822 5.635448 6.055188 4.290124 22 H 6.425933 7.038220 6.497276 6.895308 4.991499 16 17 18 19 20 16 H 0.000000 17 H 1.821940 0.000000 18 H 1.816851 1.807269 0.000000 19 C 4.581761 4.406138 5.066139 0.000000 20 H 4.940290 4.939895 5.740639 1.080322 0.000000 21 C 4.656839 4.679142 4.838409 1.375342 2.227999 22 H 5.230224 5.530314 5.463497 2.223577 2.760728 21 22 21 C 0.000000 22 H 1.078716 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.383519 1.153970 0.573307 2 6 0 -1.782468 1.232370 0.372721 3 1 0 0.192904 1.555661 1.565255 4 1 0 -2.418427 1.666256 1.151928 5 6 0 -1.847392 -0.237102 0.297443 6 6 0 1.316851 0.003658 0.489003 7 8 0 -2.338636 -0.974101 1.123057 8 8 0 1.147159 -1.145961 0.816078 9 8 0 2.517842 0.439886 -0.034983 10 8 0 -1.342730 -0.709917 -0.896435 11 6 0 3.556623 -0.560046 -0.212653 12 1 0 3.671528 -1.154136 0.700318 13 1 0 3.291115 -1.197914 -1.060716 14 1 0 4.442788 0.049306 -0.419110 15 6 0 -1.236685 -2.157745 -1.006650 16 1 0 -1.036875 -2.303067 -2.071639 17 1 0 -0.397315 -2.481196 -0.374966 18 1 0 -2.170157 -2.634524 -0.690786 19 6 0 0.110525 1.888676 -0.620671 20 1 0 0.859749 2.198711 -1.334560 21 6 0 -1.246176 2.114189 -0.612121 22 1 0 -1.833183 2.793822 -1.209741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3796984 0.7449510 0.5825969 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3994285269 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.005160 0.010332 -0.016131 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.145412266831 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9963 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 0.007399552 -0.003498710 -0.004218073 2 6 -0.010009963 0.001778886 0.004003298 3 1 -0.000306734 0.001497292 0.001988778 4 1 0.004421285 0.001371294 -0.000896187 5 6 0.001403197 -0.000094327 -0.000285426 6 6 -0.002606997 -0.000554488 0.003271435 7 8 -0.000515362 0.000238079 0.000560417 8 8 -0.000191500 0.000650088 0.000342368 9 8 0.000235469 -0.000636307 -0.000262642 10 8 0.001931554 0.000720196 -0.001187706 11 6 0.000132928 0.000201790 0.000135061 12 1 0.000004611 0.000043537 0.000027857 13 1 0.000028008 0.000027664 -0.000031011 14 1 0.000009558 -0.000092382 0.000023168 15 6 -0.000217883 0.000107257 -0.000039662 16 1 0.000017950 -0.000001189 0.000018562 17 1 0.000137896 0.000208032 -0.000075823 18 1 0.000001544 -0.000019553 -0.000009302 19 6 -0.004389711 -0.004666670 0.001322968 20 1 0.002162921 0.004515867 -0.002548697 21 6 0.002459372 0.001834751 -0.005706688 22 1 -0.002107697 -0.003631105 0.003567305 ------------------------------------------------------------------- Cartesian Forces: Max 0.010009963 RMS 0.002482932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826014 RMS 0.001090327 Search for a saddle point. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03965 -0.00355 0.00017 0.00041 0.00169 Eigenvalues --- 0.00781 0.00930 0.01156 0.01510 0.01566 Eigenvalues --- 0.01894 0.02134 0.02683 0.03154 0.03218 Eigenvalues --- 0.03598 0.03795 0.04317 0.04413 0.05540 Eigenvalues --- 0.06010 0.06014 0.06040 0.06044 0.07813 Eigenvalues --- 0.08337 0.11243 0.11358 0.12381 0.12442 Eigenvalues --- 0.13089 0.14243 0.14291 0.14856 0.14875 Eigenvalues --- 0.16019 0.16952 0.18144 0.21297 0.21584 Eigenvalues --- 0.22888 0.24451 0.25388 0.25871 0.25880 Eigenvalues --- 0.26276 0.26304 0.27683 0.27700 0.28275 Eigenvalues --- 0.28506 0.34509 0.35862 0.37453 0.38082 Eigenvalues --- 0.50128 0.50567 0.59287 0.91953 0.92334 Eigenvectors required to have negative eigenvalues: R1 D19 D32 D18 D33 1 -0.63549 -0.26871 -0.26058 -0.23314 -0.22700 D21 A2 D30 D20 A7 1 -0.17041 -0.15880 -0.14500 -0.13484 -0.13319 RFO step: Lambda0=5.950024257D-05 Lambda=-6.31346255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21978389 RMS(Int)= 0.03151797 Iteration 2 RMS(Cart)= 0.05728321 RMS(Int)= 0.00260490 Iteration 3 RMS(Cart)= 0.00317497 RMS(Int)= 0.00096011 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00096010 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11331 -0.00280 0.00000 -0.10892 -0.10845 4.00486 R2 2.05420 0.00116 0.00000 0.01562 0.01562 2.06982 R3 2.80383 0.00049 0.00000 0.00570 0.00570 2.80953 R4 2.69900 0.00068 0.00000 -0.00759 -0.00733 2.69167 R5 2.06997 0.00051 0.00000 0.01246 0.01246 2.08243 R6 2.78325 0.00188 0.00000 0.01339 0.01339 2.79664 R7 2.69584 0.00242 0.00000 0.03458 0.03387 2.72972 R8 2.28815 0.00027 0.00000 0.00012 0.00012 2.28827 R9 2.60726 0.00115 0.00000 0.00149 0.00149 2.60876 R10 2.28133 0.00062 0.00000 0.00177 0.00177 2.28309 R11 2.60976 -0.00027 0.00000 -0.00039 -0.00039 2.60937 R12 2.74531 0.00004 0.00000 0.00073 0.00073 2.74604 R13 2.75122 0.00029 0.00000 0.00040 0.00040 2.75162 R14 2.06980 0.00005 0.00000 0.00014 0.00014 2.06994 R15 2.06714 0.00005 0.00000 0.00038 0.00038 2.06752 R16 2.06942 0.00002 0.00000 -0.00010 -0.00010 2.06933 R17 2.06598 -0.00002 0.00000 0.00081 0.00081 2.06680 R18 2.07714 -0.00005 0.00000 -0.00183 -0.00183 2.07531 R19 2.06876 -0.00001 0.00000 0.00082 0.00082 2.06958 R20 2.04151 -0.00017 0.00000 -0.00432 -0.00432 2.03720 R21 2.59902 -0.00035 0.00000 0.00612 0.00586 2.60488 R22 2.03848 -0.00020 0.00000 -0.00764 -0.00764 2.03084 A1 1.46690 0.00055 0.00000 -0.00994 -0.00836 1.45854 A2 2.27660 0.00086 0.00000 0.06422 0.06271 2.33931 A3 1.28099 0.00113 0.00000 0.03089 0.02957 1.31056 A4 2.03604 -0.00194 0.00000 -0.06755 -0.06604 1.97001 A5 2.14033 0.00162 0.00000 0.02590 0.02583 2.16616 A6 2.06185 -0.00020 0.00000 0.02131 0.01756 2.07940 A7 2.12521 0.00015 0.00000 -0.00113 -0.00071 2.12450 A8 1.58344 0.00243 0.00000 0.11608 0.11543 1.69887 A9 1.27845 0.00000 0.00000 0.00852 0.00778 1.28623 A10 1.98883 -0.00199 0.00000 -0.05441 -0.05648 1.93235 A11 2.05386 0.00020 0.00000 -0.00666 -0.00789 2.04598 A12 2.21182 0.00126 0.00000 0.03063 0.02624 2.23805 A13 2.20224 -0.00101 0.00000 -0.01768 -0.01803 2.18422 A14 1.94982 0.00177 0.00000 0.02295 0.02259 1.97242 A15 2.12920 -0.00082 0.00000 -0.00814 -0.00850 2.12070 A16 2.25813 0.00075 0.00000 -0.00289 -0.00290 2.25523 A17 1.90044 -0.00075 0.00000 0.00365 0.00364 1.90409 A18 2.12449 0.00000 0.00000 -0.00088 -0.00089 2.12360 A19 2.03847 -0.00061 0.00000 -0.00366 -0.00366 2.03481 A20 2.01856 0.00046 0.00000 0.00239 0.00239 2.02094 A21 1.92454 0.00004 0.00000 0.00095 0.00095 1.92548 A22 1.89930 0.00001 0.00000 -0.00085 -0.00085 1.89845 A23 1.79126 -0.00015 0.00000 -0.00055 -0.00055 1.79071 A24 1.93414 0.00000 0.00000 -0.00068 -0.00068 1.93346 A25 1.95419 0.00003 0.00000 0.00055 0.00055 1.95474 A26 1.95489 0.00005 0.00000 0.00058 0.00058 1.95547 A27 1.79184 -0.00005 0.00000 -0.00171 -0.00172 1.79012 A28 1.88048 0.00044 0.00000 0.00572 0.00572 1.88619 A29 1.92747 -0.00011 0.00000 0.00027 0.00027 1.92773 A30 1.96183 -0.00009 0.00000 0.00006 0.00006 1.96189 A31 1.95953 -0.00005 0.00000 -0.00194 -0.00195 1.95758 A32 1.93603 -0.00011 0.00000 -0.00193 -0.00194 1.93409 A33 2.17425 0.00059 0.00000 0.01786 0.01601 2.19026 A34 1.84180 -0.00101 0.00000 -0.03184 -0.03187 1.80993 A35 2.26682 0.00042 0.00000 0.01611 0.01440 2.28122 A36 1.84811 -0.00050 0.00000 -0.02748 -0.02866 1.81945 A37 2.17407 0.00057 0.00000 0.01178 0.00982 2.18389 A38 2.26095 -0.00006 0.00000 0.01672 0.01487 2.27583 D1 0.08305 0.00007 0.00000 -0.02309 -0.02258 0.06047 D2 -1.99452 0.00072 0.00000 -0.03881 -0.03816 -2.03268 D3 2.04816 0.00029 0.00000 -0.02621 -0.02757 2.02060 D4 2.18184 -0.00175 0.00000 -0.10045 -0.10045 2.08139 D5 0.10428 -0.00110 0.00000 -0.11616 -0.11603 -0.01175 D6 -2.13623 -0.00153 0.00000 -0.10357 -0.10544 -2.24167 D7 -2.12732 -0.00107 0.00000 -0.04521 -0.04418 -2.17150 D8 2.07830 -0.00041 0.00000 -0.06092 -0.05976 2.01854 D9 -0.16220 -0.00085 0.00000 -0.04833 -0.04917 -0.21137 D10 -0.57973 0.00063 0.00000 -0.26535 -0.26421 -0.84393 D11 2.57883 0.00067 0.00000 -0.25732 -0.25619 2.32264 D12 1.27004 0.00013 0.00000 -0.30085 -0.30211 0.96794 D13 -1.85459 0.00017 0.00000 -0.29283 -0.29408 -2.14868 D14 -2.18048 -0.00130 0.00000 -0.36398 -0.36387 -2.54435 D15 0.97807 -0.00126 0.00000 -0.35596 -0.35584 0.62222 D16 -2.99914 0.00135 0.00000 0.13387 0.13489 -2.86425 D17 0.16725 0.00100 0.00000 0.05057 0.05168 0.21894 D18 2.03840 0.00061 0.00000 0.13655 0.13586 2.17426 D19 -1.07839 0.00026 0.00000 0.05326 0.05265 -1.02574 D20 -0.77466 0.00283 0.00000 0.22119 0.22227 -0.55239 D21 2.39173 0.00248 0.00000 0.13790 0.13906 2.53080 D22 1.96702 -0.00080 0.00000 -0.01834 -0.01973 1.94729 D23 -1.24052 -0.00168 0.00000 -0.06763 -0.06892 -1.30944 D24 -0.22461 -0.00166 0.00000 -0.06336 -0.06196 -0.28657 D25 2.85103 -0.00254 0.00000 -0.11265 -0.11115 2.73988 D26 -3.10313 0.00079 0.00000 0.07631 0.07615 -3.02698 D27 -0.02749 -0.00009 0.00000 0.02702 0.02697 -0.00053 D28 0.16788 0.00098 0.00000 0.04942 0.04997 0.21786 D29 -2.98390 0.00208 0.00000 0.14737 0.14794 -2.83596 D30 2.21999 0.00113 0.00000 0.05228 0.05302 2.27301 D31 -0.93179 0.00224 0.00000 0.15023 0.15098 -0.78081 D32 -1.19329 -0.00168 0.00000 -0.09796 -0.09859 -1.29187 D33 1.93812 -0.00057 0.00000 0.00000 -0.00063 1.93749 D34 3.03468 0.00059 0.00000 0.07857 0.07870 3.11338 D35 -0.16968 -0.00027 0.00000 0.03118 0.03106 -0.13863 D36 -3.12519 -0.00006 0.00000 -0.01479 -0.01479 -3.13998 D37 0.03182 -0.00003 0.00000 -0.00746 -0.00746 0.02436 D38 -0.85018 0.00000 0.00000 0.00692 0.00692 -0.84326 D39 1.27466 0.00003 0.00000 0.00613 0.00613 1.28079 D40 -2.93468 0.00002 0.00000 0.00614 0.00614 -2.92854 D41 2.93293 -0.00007 0.00000 -0.02934 -0.02934 2.90359 D42 -1.27646 0.00000 0.00000 -0.02763 -0.02764 -1.30410 D43 0.84051 0.00007 0.00000 -0.02624 -0.02623 0.81428 D44 -0.25587 -0.00119 0.00000 -0.06844 -0.06743 -0.32329 D45 2.89661 -0.00238 0.00000 -0.17299 -0.17258 2.72402 D46 2.91233 -0.00157 0.00000 -0.15779 -0.15677 2.75556 D47 -0.21838 -0.00275 0.00000 -0.26233 -0.26193 -0.48031 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.906457 0.001800 NO RMS Displacement 0.239237 0.001200 NO Predicted change in Energy=-5.880915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063370 -0.490563 -0.045069 2 6 0 1.001892 -0.946807 -0.178789 3 1 0 -0.979925 -0.970313 0.936036 4 1 0 1.522968 -1.511279 0.611276 5 6 0 1.499339 0.445557 -0.242244 6 6 0 -1.841452 0.775676 -0.004858 7 8 0 2.139258 0.997372 0.625095 8 8 0 -1.666160 1.758638 0.675371 9 8 0 -2.898460 0.684634 -0.888661 10 8 0 1.287454 1.038857 -1.470603 11 6 0 -3.770387 1.843421 -0.981294 12 1 0 -4.060474 2.182175 0.019167 13 1 0 -3.245837 2.636385 -1.522660 14 1 0 -4.624200 1.455347 -1.546549 15 6 0 1.721330 2.423799 -1.588524 16 1 0 1.692850 2.590907 -2.669009 17 1 0 1.001648 3.053408 -1.048426 18 1 0 2.729424 2.545244 -1.178146 19 6 0 -0.919194 -1.177000 -1.284768 20 1 0 -1.645382 -1.189545 -2.081423 21 6 0 0.349693 -1.711207 -1.216535 22 1 0 0.777451 -2.556958 -1.723145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119280 0.000000 3 H 1.095304 2.273980 0.000000 4 H 2.856886 1.101976 2.581199 0.000000 5 C 2.735448 1.479918 3.088654 2.135009 0.000000 6 C 1.486737 3.328934 2.162403 4.114500 3.365444 7 O 3.594426 2.391582 3.701050 2.583279 1.210898 8 O 2.437477 3.894551 2.825958 4.568042 3.547758 9 O 2.336726 4.286988 3.122362 5.159542 4.451477 10 O 3.146052 2.386041 3.869067 3.300437 1.380494 11 C 3.694853 5.586057 4.402264 6.466057 5.501839 12 H 4.016252 5.954600 4.502067 6.720641 5.830583 13 H 4.089527 5.717382 4.918110 6.670705 5.381067 14 H 4.326721 6.268495 5.032673 7.158545 6.341815 15 C 4.316284 3.723698 5.018981 4.512572 2.403162 16 H 4.896658 4.381100 5.729080 5.255194 3.244867 17 H 4.222647 4.093652 4.904595 4.884952 2.774619 18 H 4.988514 4.022126 5.530658 4.594882 2.607241 19 C 1.424373 2.228621 2.231228 3.109805 3.093355 20 H 2.230258 3.269097 3.097733 4.170442 3.993170 21 C 2.204326 1.444503 2.636355 2.181156 2.631076 22 H 3.236441 2.242319 3.560485 2.664351 3.424804 6 7 8 9 10 6 C 0.000000 7 O 4.036340 0.000000 8 O 1.208161 3.881142 0.000000 9 O 1.380820 5.269523 2.262354 0.000000 10 O 3.465216 2.262575 3.721173 4.240991 0.000000 11 C 2.411285 6.182248 2.679458 1.453143 5.144755 12 H 2.627332 6.340945 2.518477 2.101680 5.668062 13 H 2.781772 6.024821 2.845550 2.081335 4.806821 14 H 3.253068 7.118297 3.711996 2.001248 5.926794 15 C 4.232933 2.666359 4.128286 4.985676 1.456097 16 H 4.783728 3.686429 4.812535 5.280496 2.002344 17 H 3.789500 2.884808 3.430029 4.565901 2.078060 18 H 5.039929 2.448649 4.834815 5.934539 2.105709 19 C 2.510313 4.210653 3.608057 2.745920 3.132706 20 H 2.865774 5.141142 4.036351 2.550575 3.733685 21 C 3.529003 3.732365 4.436530 4.049451 2.916642 22 H 4.573577 4.472361 5.508946 4.971579 3.640572 11 12 13 14 15 11 C 0.000000 12 H 1.095366 0.000000 13 H 1.094084 1.801990 0.000000 14 H 1.095040 1.815911 1.815298 0.000000 15 C 5.555585 6.006023 4.972150 6.419145 0.000000 16 H 5.766634 6.363496 5.070188 6.515714 1.093703 17 H 4.923503 5.246320 4.294174 5.869590 1.098206 18 H 6.540554 6.904208 5.985878 7.443077 1.095177 19 C 4.164653 4.780370 4.473451 4.552455 4.475532 20 H 3.863264 4.649047 4.184664 4.019316 4.963260 21 C 5.446629 6.011235 5.650053 5.905555 4.372418 22 H 6.371538 6.992892 6.572507 6.731093 5.071190 16 17 18 19 20 16 H 0.000000 17 H 1.821526 0.000000 18 H 1.816383 1.805622 0.000000 19 C 4.789156 4.652079 5.213337 0.000000 20 H 5.077486 5.106515 5.822670 1.078037 0.000000 21 C 4.735181 4.811950 4.876676 1.378443 2.236176 22 H 5.313485 5.655238 5.489962 2.230485 2.805049 21 22 21 C 0.000000 22 H 1.074674 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.548361 1.130377 0.540678 2 6 0 -1.557415 1.328509 0.407258 3 1 0 0.405630 1.588747 1.525165 4 1 0 -2.144790 1.818217 1.200686 5 6 0 -1.878674 -0.114199 0.332808 6 6 0 1.477155 -0.030098 0.572714 7 8 0 -2.445863 -0.747452 1.195109 8 8 0 1.424487 -1.032267 1.245422 9 8 0 2.515264 0.197679 -0.308825 10 8 0 -1.594298 -0.667494 -0.899572 11 6 0 3.523957 -0.843565 -0.408698 12 1 0 3.853179 -1.151301 0.589669 13 1 0 3.101886 -1.691271 -0.956669 14 1 0 4.323493 -0.348582 -0.969811 15 6 0 -1.853363 -2.094562 -1.028336 16 1 0 -1.803813 -2.248759 -2.109979 17 1 0 -1.061592 -2.634293 -0.491823 18 1 0 -2.838906 -2.342905 -0.620360 19 6 0 0.321030 1.802965 -0.694144 20 1 0 1.040529 1.911255 -1.489606 21 6 0 -1.004255 2.175503 -0.623860 22 1 0 -1.533116 2.965586 -1.124860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3289313 0.6726535 0.5571108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9407903157 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998356 0.021347 -0.024278 0.047336 Ang= 6.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.146963264064 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9963 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 0.005059642 0.002112899 0.001458485 2 6 -0.011092233 -0.003886191 -0.004543667 3 1 -0.001035254 -0.000907347 -0.001094978 4 1 -0.000254598 0.000771124 -0.001040134 5 6 0.000417800 -0.003560228 -0.003876837 6 6 0.002809891 0.002046694 0.001717754 7 8 -0.002091912 0.001748605 0.001224533 8 8 0.000683851 -0.001184058 -0.000740725 9 8 -0.000437909 0.000136944 -0.000305172 10 8 -0.002102249 -0.001340911 0.001902394 11 6 -0.000080386 -0.000099394 0.000083571 12 1 0.000039223 0.000022223 0.000015267 13 1 0.000040895 -0.000014755 0.000032283 14 1 0.000016294 -0.000001341 0.000016954 15 6 -0.001514155 -0.000228482 0.001038686 16 1 -0.000121058 0.000110684 -0.000127486 17 1 0.001186583 -0.000365320 -0.000930379 18 1 0.000141249 0.000030875 0.000062737 19 6 0.002172506 -0.003968562 0.000821480 20 1 0.000092196 0.000539801 -0.000697094 21 6 0.006269778 0.008588413 0.004486010 22 1 -0.000200152 -0.000551673 0.000496318 ------------------------------------------------------------------- Cartesian Forces: Max 0.011092233 RMS 0.002528211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010185488 RMS 0.001954219 Search for a saddle point. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03951 -0.00263 0.00017 0.00041 0.00198 Eigenvalues --- 0.00726 0.00948 0.01241 0.01510 0.01566 Eigenvalues --- 0.01937 0.02222 0.02798 0.03158 0.03239 Eigenvalues --- 0.03634 0.03850 0.04365 0.04499 0.05836 Eigenvalues --- 0.06011 0.06015 0.06041 0.06045 0.07764 Eigenvalues --- 0.08288 0.11244 0.11369 0.12364 0.12454 Eigenvalues --- 0.13114 0.14243 0.14293 0.14856 0.14877 Eigenvalues --- 0.16032 0.16951 0.18359 0.21299 0.21583 Eigenvalues --- 0.22915 0.24451 0.25393 0.25873 0.25880 Eigenvalues --- 0.26277 0.26306 0.27683 0.27701 0.28263 Eigenvalues --- 0.28476 0.34524 0.35894 0.37478 0.38121 Eigenvalues --- 0.50128 0.50583 0.59016 0.91954 0.92335 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64630 -0.27136 -0.26212 -0.22792 -0.21764 A2 D21 D30 A3 A7 1 -0.15629 -0.15223 -0.13882 0.13654 -0.13562 RFO step: Lambda0=8.008372508D-04 Lambda=-4.84555221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.35050294 RMS(Int)= 0.02481976 Iteration 2 RMS(Cart)= 0.06519470 RMS(Int)= 0.00208830 Iteration 3 RMS(Cart)= 0.00194404 RMS(Int)= 0.00166422 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00166422 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00486 -0.00876 0.00000 0.03895 0.04055 4.04541 R2 2.06982 -0.00066 0.00000 0.00102 0.00102 2.07085 R3 2.80953 -0.00081 0.00000 -0.00258 -0.00258 2.80694 R4 2.69167 0.00148 0.00000 0.00535 0.00295 2.69462 R5 2.08243 -0.00126 0.00000 -0.00883 -0.00883 2.07361 R6 2.79664 -0.00473 0.00000 -0.00345 -0.00345 2.79319 R7 2.72972 -0.01019 0.00000 -0.05186 -0.05013 2.67958 R8 2.28827 0.00057 0.00000 -0.00166 -0.00166 2.28661 R9 2.60876 -0.00213 0.00000 0.00386 0.00386 2.61261 R10 2.28309 -0.00128 0.00000 0.00075 0.00075 2.28384 R11 2.60937 0.00042 0.00000 -0.00260 -0.00260 2.60677 R12 2.74604 -0.00009 0.00000 -0.00016 -0.00016 2.74588 R13 2.75162 -0.00053 0.00000 -0.00500 -0.00500 2.74663 R14 2.06994 0.00001 0.00000 0.00013 0.00013 2.07008 R15 2.06752 -0.00001 0.00000 0.00004 0.00004 2.06756 R16 2.06933 -0.00002 0.00000 -0.00031 -0.00031 2.06902 R17 2.06680 0.00015 0.00000 0.00143 0.00143 2.06823 R18 2.07531 -0.00144 0.00000 -0.00809 -0.00809 2.06721 R19 2.06958 0.00016 0.00000 0.00153 0.00153 2.07111 R20 2.03720 0.00045 0.00000 0.00321 0.00321 2.04041 R21 2.60488 -0.00096 0.00000 0.00859 0.00683 2.61171 R22 2.03084 0.00012 0.00000 0.00369 0.00369 2.03453 A1 1.45854 0.00103 0.00000 0.04255 0.04150 1.50004 A2 2.33931 -0.00172 0.00000 -0.06988 -0.06871 2.27060 A3 1.31056 -0.00182 0.00000 -0.02514 -0.02322 1.28734 A4 1.97001 -0.00035 0.00000 -0.02394 -0.02383 1.94617 A5 2.16616 -0.00078 0.00000 -0.01002 -0.00989 2.15627 A6 2.07940 0.00194 0.00000 0.05100 0.04952 2.12892 A7 2.12450 0.00029 0.00000 0.12592 0.12454 2.24904 A8 1.69887 -0.00562 0.00000 -0.15264 -0.15589 1.54298 A9 1.28623 0.00407 0.00000 0.00524 0.00173 1.28796 A10 1.93235 0.00355 0.00000 0.04253 0.04946 1.98181 A11 2.04598 -0.00066 0.00000 0.04268 0.03828 2.08425 A12 2.23805 -0.00283 0.00000 -0.08038 -0.08376 2.15429 A13 2.18422 0.00280 0.00000 0.02753 0.02699 2.21120 A14 1.97242 -0.00402 0.00000 -0.01915 -0.01971 1.95270 A15 2.12070 0.00146 0.00000 -0.00212 -0.00269 2.11801 A16 2.25523 -0.00133 0.00000 -0.03446 -0.03446 2.22077 A17 1.90409 0.00095 0.00000 0.03002 0.03001 1.93410 A18 2.12360 0.00038 0.00000 0.00439 0.00438 2.12799 A19 2.03481 -0.00025 0.00000 -0.00191 -0.00191 2.03290 A20 2.02094 0.00043 0.00000 0.00505 0.00505 2.02600 A21 1.92548 -0.00002 0.00000 0.00039 0.00039 1.92587 A22 1.89845 -0.00007 0.00000 -0.00127 -0.00127 1.89718 A23 1.79071 0.00002 0.00000 0.00067 0.00067 1.79138 A24 1.93346 -0.00001 0.00000 -0.00058 -0.00058 1.93288 A25 1.95474 0.00003 0.00000 0.00066 0.00066 1.95540 A26 1.95547 0.00004 0.00000 0.00017 0.00017 1.95565 A27 1.79012 -0.00008 0.00000 0.00083 0.00082 1.79094 A28 1.88619 0.00089 0.00000 0.01024 0.01023 1.89642 A29 1.92773 -0.00011 0.00000 -0.00064 -0.00065 1.92709 A30 1.96189 -0.00037 0.00000 -0.00306 -0.00307 1.95881 A31 1.95758 -0.00004 0.00000 -0.00251 -0.00251 1.95507 A32 1.93409 -0.00024 0.00000 -0.00385 -0.00386 1.93023 A33 2.19026 0.00039 0.00000 -0.00921 -0.00971 2.18055 A34 1.80993 -0.00056 0.00000 0.00768 0.00579 1.81572 A35 2.28122 0.00003 0.00000 -0.00327 -0.00408 2.27714 A36 1.81945 -0.00117 0.00000 0.00329 0.00615 1.82560 A37 2.18389 0.00044 0.00000 0.00541 0.00399 2.18788 A38 2.27583 0.00073 0.00000 -0.01050 -0.01207 2.26375 D1 0.06047 -0.00131 0.00000 -0.08309 -0.08582 -0.02536 D2 -2.03268 -0.00158 0.00000 -0.08083 -0.07658 -2.10925 D3 2.02060 0.00012 0.00000 -0.03784 -0.03871 1.98189 D4 2.08139 -0.00135 0.00000 -0.09791 -0.10163 1.97976 D5 -0.01175 -0.00162 0.00000 -0.09565 -0.09239 -0.10414 D6 -2.24167 0.00008 0.00000 -0.05266 -0.05452 -2.29618 D7 -2.17150 -0.00066 0.00000 -0.06286 -0.06522 -2.23672 D8 2.01854 -0.00093 0.00000 -0.06059 -0.05598 1.96257 D9 -0.21137 0.00077 0.00000 -0.01761 -0.01811 -0.22948 D10 -0.84393 -0.00044 0.00000 -0.26619 -0.26691 -1.11085 D11 2.32264 -0.00052 0.00000 -0.26385 -0.26459 2.05805 D12 0.96794 -0.00039 0.00000 -0.27375 -0.27340 0.69454 D13 -2.14868 -0.00046 0.00000 -0.27141 -0.27107 -2.41975 D14 -2.54435 0.00153 0.00000 -0.23250 -0.23210 -2.77645 D15 0.62222 0.00146 0.00000 -0.23016 -0.22977 0.39245 D16 -2.86425 0.00094 0.00000 0.09268 0.09234 -2.77191 D17 0.21894 -0.00131 0.00000 0.01406 0.01417 0.23310 D18 2.17426 0.00065 0.00000 0.05202 0.05156 2.22583 D19 -1.02574 -0.00160 0.00000 -0.02660 -0.02661 -1.05235 D20 -0.55239 -0.00169 0.00000 0.00673 0.00605 -0.54633 D21 2.53080 -0.00394 0.00000 -0.07189 -0.07212 2.45868 D22 1.94729 -0.00202 0.00000 0.09578 0.09220 2.03950 D23 -1.30944 0.00044 0.00000 0.15658 0.15331 -1.15614 D24 -0.28657 -0.00073 0.00000 0.01837 0.01759 -0.26897 D25 2.73988 0.00173 0.00000 0.07917 0.07870 2.81858 D26 -3.02698 -0.00100 0.00000 -0.01050 -0.00660 -3.03358 D27 -0.00053 0.00146 0.00000 0.05030 0.05450 0.05397 D28 0.21786 -0.00077 0.00000 0.01658 0.01714 0.23500 D29 -2.83596 -0.00088 0.00000 0.03686 0.03703 -2.79893 D30 2.27301 0.00134 0.00000 0.15808 0.15917 2.43219 D31 -0.78081 0.00123 0.00000 0.17836 0.17906 -0.60175 D32 -1.29187 0.00239 0.00000 0.18609 0.18464 -1.10724 D33 1.93749 0.00228 0.00000 0.20637 0.20453 2.14202 D34 3.11338 -0.00096 0.00000 0.02011 0.02056 3.13394 D35 -0.13863 0.00151 0.00000 0.08068 0.08023 -0.05840 D36 -3.13998 -0.00011 0.00000 -0.00858 -0.00860 3.13461 D37 0.02436 -0.00015 0.00000 -0.00575 -0.00573 0.01863 D38 -0.84326 0.00005 0.00000 0.00984 0.00984 -0.83342 D39 1.28079 -0.00002 0.00000 0.00854 0.00854 1.28933 D40 -2.92854 0.00001 0.00000 0.00852 0.00852 -2.92002 D41 2.90359 0.00000 0.00000 -0.01531 -0.01531 2.88827 D42 -1.30410 -0.00007 0.00000 -0.01392 -0.01392 -1.31801 D43 0.81428 0.00014 0.00000 -0.01254 -0.01254 0.80174 D44 -0.32329 0.00172 0.00000 -0.02883 -0.03001 -0.35330 D45 2.72402 0.00181 0.00000 -0.04941 -0.04989 2.67414 D46 2.75556 -0.00068 0.00000 -0.11353 -0.11453 2.64103 D47 -0.48031 -0.00059 0.00000 -0.13411 -0.13441 -0.61471 Item Value Threshold Converged? Maximum Force 0.010185 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 1.603522 0.001800 NO RMS Displacement 0.402132 0.001200 NO Predicted change in Energy=-3.666056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001634 -0.610599 -0.017809 2 6 0 1.091707 -1.047608 -0.116384 3 1 0 -0.981850 -1.114790 0.954959 4 1 0 1.725596 -1.550907 0.624530 5 6 0 1.347681 0.404182 -0.223814 6 6 0 -1.703497 0.696158 0.060290 7 8 0 1.955770 1.091442 0.564888 8 8 0 -1.639488 1.508541 0.952786 9 8 0 -2.511016 0.885523 -1.041945 10 8 0 0.858250 0.927578 -1.406150 11 6 0 -3.265168 2.126735 -1.086940 12 1 0 -3.765858 2.303097 -0.128717 13 1 0 -2.578975 2.945797 -1.322200 14 1 0 -3.979599 1.943763 -1.896178 15 6 0 1.052510 2.354608 -1.602046 16 1 0 0.844302 2.479880 -2.669189 17 1 0 0.337305 2.894524 -0.974639 18 1 0 2.079945 2.639012 -1.347736 19 6 0 -0.792487 -1.282538 -1.257986 20 1 0 -1.455241 -1.230655 -2.108807 21 6 0 0.479336 -1.810948 -1.142524 22 1 0 0.910880 -2.675049 -1.618149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140741 0.000000 3 H 1.095845 2.334936 0.000000 4 H 2.955429 1.097305 2.762181 0.000000 5 C 2.567392 1.478093 3.020513 2.164458 0.000000 6 C 1.485371 3.299258 2.144933 4.138399 3.078255 7 O 3.461606 2.405467 3.694486 2.653026 1.210021 8 O 2.416541 3.890559 2.704507 4.559799 3.395170 9 O 2.359125 4.192049 3.213600 5.163547 3.973735 10 O 2.784358 2.370519 3.623820 3.319464 1.382536 11 C 3.709398 5.477299 4.459863 6.431323 4.999056 12 H 4.017818 5.901128 4.539494 6.751058 5.455566 13 H 4.103339 5.556544 4.921852 6.522226 4.804674 14 H 4.349863 6.150944 5.144922 7.149541 5.791979 15 C 3.939767 3.712654 4.765880 4.545738 2.406410 16 H 4.470834 4.361330 5.421341 5.279442 3.246809 17 H 3.872230 4.104404 4.640918 4.924078 2.790412 18 H 4.671703 4.010487 5.363583 4.644439 2.606506 19 C 1.425932 2.215543 2.227357 3.155412 2.914593 20 H 2.227667 3.238857 3.102286 4.206116 3.752633 21 C 2.213389 1.417973 2.649365 2.177904 2.550461 22 H 3.237399 2.221837 3.554957 2.637625 3.408318 6 7 8 9 10 6 C 0.000000 7 O 3.714984 0.000000 8 O 1.208558 3.640099 0.000000 9 O 1.379446 4.751473 2.264214 0.000000 10 O 2.960837 2.261944 3.484364 3.389155 0.000000 11 C 2.408632 5.573021 2.680574 1.453058 4.306095 12 H 2.621318 5.889501 2.514441 2.101934 4.990617 13 H 2.781837 5.250109 2.850246 2.080358 3.986825 14 H 3.250373 6.481659 3.712429 2.001579 4.967649 15 C 3.620690 2.665909 3.806553 3.894951 1.453453 16 H 4.137996 3.690850 4.497935 4.055621 2.001275 17 H 3.173132 2.870658 3.089276 3.486194 2.080014 18 H 4.480140 2.463437 4.517139 4.923937 2.103558 19 C 2.546179 4.063442 3.659924 2.774978 2.762517 20 H 2.911910 4.916886 4.112237 2.594429 3.240978 21 C 3.535124 3.676816 4.460801 4.027813 2.777157 22 H 4.584448 4.477042 5.533219 4.971826 3.609244 11 12 13 14 15 11 C 0.000000 12 H 1.095437 0.000000 13 H 1.094107 1.801709 0.000000 14 H 1.094877 1.816239 1.815287 0.000000 15 C 4.354263 5.038851 3.689919 5.057413 0.000000 16 H 4.417689 5.266766 3.708138 4.914773 1.094458 17 H 3.685095 4.230994 2.937366 4.515400 1.093922 18 H 5.375935 5.980991 4.669080 6.123906 1.095985 19 C 4.215039 4.793011 4.590695 4.579737 4.092825 20 H 3.948686 4.663379 4.395939 4.061345 4.404512 21 C 5.434129 5.997903 5.657930 5.877750 4.229840 22 H 6.385820 6.990867 6.622732 6.732571 5.031677 16 17 18 19 20 16 H 0.000000 17 H 1.816721 0.000000 18 H 1.816143 1.800356 0.000000 19 C 4.338936 4.336422 4.861838 0.000000 20 H 4.401136 4.638605 5.296328 1.079737 0.000000 21 C 4.568929 4.710607 4.733519 1.382057 2.238980 22 H 5.261408 5.635888 5.447851 2.229409 2.815235 21 22 21 C 0.000000 22 H 1.076625 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.112564 1.310101 0.529341 2 6 0 -1.983899 0.913314 0.355633 3 1 0 -0.134954 1.780304 1.487737 4 1 0 -2.789498 1.145349 1.063621 5 6 0 -1.662799 -0.527383 0.277874 6 6 0 1.256064 0.371484 0.662491 7 8 0 -1.992521 -1.385140 1.065077 8 8 0 1.472657 -0.392859 1.573249 9 8 0 2.116124 0.491480 -0.409315 10 8 0 -0.966168 -0.838524 -0.875079 11 6 0 3.287623 -0.368094 -0.399253 12 1 0 3.780860 -0.328217 0.578044 13 1 0 2.974987 -1.389923 -0.634186 14 1 0 3.908599 0.063999 -1.190733 15 6 0 -0.594134 -2.233846 -1.039984 16 1 0 -0.313428 -2.283069 -2.096686 17 1 0 0.248440 -2.452036 -0.377317 18 1 0 -1.444438 -2.885954 -0.809938 19 6 0 -0.289566 1.836112 -0.733547 20 1 0 0.374792 2.030929 -1.562104 21 6 0 -1.670185 1.840126 -0.670647 22 1 0 -2.380107 2.468079 -1.181340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3037749 0.7992803 0.6558117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3291925074 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990617 0.014583 0.019799 -0.134439 Ang= 15.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.146547635112 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9963 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 -0.005791022 -0.003301129 -0.004402912 2 6 0.004178143 -0.002302456 -0.004485742 3 1 0.002978289 -0.001038042 -0.001567545 4 1 -0.000675423 0.002323139 0.000469483 5 6 0.003043828 0.002062864 0.004391676 6 6 -0.002011966 -0.002513768 -0.000225950 7 8 0.000243157 -0.000273850 0.000029257 8 8 -0.000298640 0.001546014 -0.000382208 9 8 -0.000176821 -0.000349833 0.000443875 10 8 0.002786668 0.002280379 -0.002379133 11 6 0.000225769 -0.000034532 -0.000047481 12 1 -0.000014477 0.000013459 0.000031436 13 1 -0.000122685 -0.000047199 0.000021550 14 1 -0.000015845 0.000012256 -0.000001592 15 6 0.000700428 0.000144327 -0.000284588 16 1 -0.000056158 -0.000121593 -0.000037932 17 1 -0.000353992 -0.000010315 0.000505492 18 1 -0.000030031 0.000012165 -0.000021444 19 6 -0.010668908 0.008816483 0.005154106 20 1 0.000500292 -0.000359150 -0.000120671 21 6 0.006007001 -0.006173108 0.002947948 22 1 -0.000447607 -0.000686110 -0.000037627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010668908 RMS 0.002733842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008024278 RMS 0.002266657 Search for a saddle point. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04170 -0.00202 0.00017 0.00039 0.00178 Eigenvalues --- 0.00716 0.00947 0.01320 0.01510 0.01566 Eigenvalues --- 0.01935 0.02402 0.02888 0.03125 0.03402 Eigenvalues --- 0.03607 0.04073 0.04304 0.04434 0.06010 Eigenvalues --- 0.06012 0.06039 0.06044 0.06451 0.07708 Eigenvalues --- 0.08185 0.11249 0.11388 0.12364 0.12546 Eigenvalues --- 0.13198 0.14243 0.14294 0.14856 0.14880 Eigenvalues --- 0.16061 0.16954 0.18739 0.21302 0.21586 Eigenvalues --- 0.22879 0.24451 0.25399 0.25874 0.25880 Eigenvalues --- 0.26277 0.26306 0.27684 0.27704 0.28271 Eigenvalues --- 0.28465 0.34556 0.35911 0.37517 0.38142 Eigenvalues --- 0.50131 0.50595 0.58962 0.91955 0.92336 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64216 -0.27202 -0.25390 -0.23596 -0.21583 D30 A2 A7 D21 A3 1 -0.15126 -0.14812 -0.14605 -0.14465 0.13482 RFO step: Lambda0=6.577597453D-04 Lambda=-5.14788250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22394970 RMS(Int)= 0.02446693 Iteration 2 RMS(Cart)= 0.05757198 RMS(Int)= 0.00248501 Iteration 3 RMS(Cart)= 0.00214519 RMS(Int)= 0.00183106 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00183106 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00183106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04541 0.00771 0.00000 -0.06885 -0.06648 3.97893 R2 2.07085 -0.00086 0.00000 -0.00046 -0.00046 2.07038 R3 2.80694 -0.00008 0.00000 -0.00962 -0.00962 2.79732 R4 2.69462 -0.00755 0.00000 -0.00798 -0.01093 2.68369 R5 2.07361 -0.00114 0.00000 0.00698 0.00698 2.08059 R6 2.79319 0.00496 0.00000 0.00942 0.00942 2.80261 R7 2.67958 0.00090 0.00000 -0.01142 -0.00984 2.66974 R8 2.28661 -0.00001 0.00000 0.00114 0.00114 2.28775 R9 2.61261 0.00169 0.00000 -0.00059 -0.00059 2.61202 R10 2.28384 0.00074 0.00000 0.00163 0.00163 2.28547 R11 2.60677 -0.00035 0.00000 0.00065 0.00065 2.60742 R12 2.74588 -0.00009 0.00000 -0.00047 -0.00047 2.74541 R13 2.74663 0.00004 0.00000 -0.00071 -0.00071 2.74592 R14 2.07008 0.00004 0.00000 0.00047 0.00047 2.07055 R15 2.06756 -0.00012 0.00000 -0.00026 -0.00026 2.06730 R16 2.06902 0.00001 0.00000 -0.00018 -0.00018 2.06884 R17 2.06823 0.00003 0.00000 0.00165 0.00165 2.06987 R18 2.06721 0.00052 0.00000 -0.00305 -0.00305 2.06416 R19 2.07111 -0.00003 0.00000 0.00061 0.00061 2.07172 R20 2.04041 -0.00023 0.00000 -0.00150 -0.00150 2.03890 R21 2.61171 0.00802 0.00000 0.01955 0.01736 2.62907 R22 2.03453 0.00039 0.00000 0.00015 0.00015 2.03468 A1 1.50004 -0.00284 0.00000 -0.04091 -0.04103 1.45901 A2 2.27060 0.00164 0.00000 0.00932 0.00780 2.27840 A3 1.28734 0.00204 0.00000 0.00935 0.01049 1.29783 A4 1.94617 0.00215 0.00000 0.02410 0.02456 1.97073 A5 2.15627 -0.00080 0.00000 -0.04961 -0.04969 2.10657 A6 2.12892 -0.00182 0.00000 0.02465 0.02414 2.15307 A7 2.24904 -0.00144 0.00000 -0.10483 -0.10380 2.14524 A8 1.54298 0.00736 0.00000 0.15714 0.15031 1.69329 A9 1.28796 -0.00288 0.00000 0.01892 0.01551 1.30347 A10 1.98181 -0.00616 0.00000 -0.11331 -0.10780 1.87402 A11 2.08425 0.00034 0.00000 -0.00979 -0.00980 2.07445 A12 2.15429 0.00574 0.00000 0.11460 0.10851 2.26280 A13 2.21120 -0.00282 0.00000 -0.01928 -0.01930 2.19191 A14 1.95270 0.00498 0.00000 0.02740 0.02738 1.98008 A15 2.11801 -0.00226 0.00000 -0.00868 -0.00870 2.10931 A16 2.22077 0.00211 0.00000 -0.00097 -0.00097 2.21979 A17 1.93410 -0.00126 0.00000 0.00574 0.00574 1.93984 A18 2.12799 -0.00085 0.00000 -0.00469 -0.00469 2.12329 A19 2.03290 -0.00004 0.00000 -0.00244 -0.00244 2.03046 A20 2.02600 -0.00067 0.00000 -0.00129 -0.00129 2.02470 A21 1.92587 -0.00001 0.00000 0.00144 0.00144 1.92731 A22 1.89718 0.00010 0.00000 -0.00097 -0.00097 1.89621 A23 1.79138 0.00001 0.00000 0.00061 0.00061 1.79199 A24 1.93288 -0.00004 0.00000 -0.00125 -0.00125 1.93163 A25 1.95540 -0.00002 0.00000 0.00027 0.00027 1.95566 A26 1.95565 -0.00003 0.00000 0.00005 0.00005 1.95570 A27 1.79094 -0.00012 0.00000 -0.00314 -0.00314 1.78780 A28 1.89642 -0.00049 0.00000 0.00573 0.00573 1.90215 A29 1.92709 0.00014 0.00000 0.00009 0.00009 1.92718 A30 1.95881 0.00023 0.00000 -0.00012 -0.00012 1.95869 A31 1.95507 0.00011 0.00000 0.00003 0.00003 1.95510 A32 1.93023 0.00009 0.00000 -0.00233 -0.00233 1.92790 A33 2.18055 0.00108 0.00000 0.02014 0.02081 2.20136 A34 1.81572 -0.00063 0.00000 -0.01246 -0.01376 1.80196 A35 2.27714 -0.00011 0.00000 -0.00515 -0.00460 2.27254 A36 1.82560 0.00082 0.00000 -0.02473 -0.02211 1.80349 A37 2.18788 0.00032 0.00000 0.02071 0.01881 2.20669 A38 2.26375 -0.00124 0.00000 -0.00157 -0.00349 2.26026 D1 -0.02536 -0.00022 0.00000 -0.05336 -0.05483 -0.08019 D2 -2.10925 0.00203 0.00000 0.00118 0.00484 -2.10441 D3 1.98189 -0.00203 0.00000 -0.05747 -0.05915 1.92274 D4 1.97976 0.00064 0.00000 -0.05468 -0.05619 1.92357 D5 -0.10414 0.00289 0.00000 -0.00014 0.00348 -0.10066 D6 -2.29618 -0.00117 0.00000 -0.05879 -0.06051 -2.35669 D7 -2.23672 0.00009 0.00000 -0.01368 -0.01457 -2.25129 D8 1.96257 0.00234 0.00000 0.04086 0.04510 2.00767 D9 -0.22948 -0.00172 0.00000 -0.01779 -0.01889 -0.24837 D10 -1.11085 0.00157 0.00000 -0.26742 -0.26671 -1.37756 D11 2.05805 0.00159 0.00000 -0.27036 -0.26966 1.78840 D12 0.69454 0.00054 0.00000 -0.29758 -0.29770 0.39684 D13 -2.41975 0.00055 0.00000 -0.30052 -0.30064 -2.72039 D14 -2.77645 -0.00097 0.00000 -0.31021 -0.31079 -3.08724 D15 0.39245 -0.00096 0.00000 -0.31315 -0.31373 0.07871 D16 -2.77191 -0.00152 0.00000 -0.00073 -0.00060 -2.77251 D17 0.23310 0.00086 0.00000 0.01586 0.01683 0.24993 D18 2.22583 0.00019 0.00000 0.02045 0.01973 2.24555 D19 -1.05235 0.00257 0.00000 0.03704 0.03716 -1.01519 D20 -0.54633 0.00136 0.00000 0.01833 0.01828 -0.52805 D21 2.45868 0.00375 0.00000 0.03492 0.03571 2.49439 D22 2.03950 -0.00012 0.00000 -0.09609 -0.10182 1.93768 D23 -1.15614 -0.00210 0.00000 -0.10800 -0.11371 -1.26985 D24 -0.26897 -0.00041 0.00000 -0.02366 -0.02293 -0.29190 D25 2.81858 -0.00239 0.00000 -0.03558 -0.03482 2.78376 D26 -3.03358 0.00000 0.00000 0.00777 0.01274 -3.02084 D27 0.05397 -0.00198 0.00000 -0.00414 0.00085 0.05482 D28 0.23500 0.00055 0.00000 0.01484 0.01596 0.25096 D29 -2.79893 0.00157 0.00000 0.06582 0.06655 -2.73239 D30 2.43219 -0.00249 0.00000 -0.09691 -0.09567 2.33652 D31 -0.60175 -0.00147 0.00000 -0.04594 -0.04508 -0.64683 D32 -1.10724 -0.00413 0.00000 -0.14871 -0.15012 -1.25736 D33 2.14202 -0.00311 0.00000 -0.09773 -0.09953 2.04248 D34 3.13394 0.00096 0.00000 0.06498 0.06501 -3.08424 D35 -0.05840 -0.00093 0.00000 0.05333 0.05330 -0.00510 D36 3.13461 0.00001 0.00000 -0.00506 -0.00506 3.12955 D37 0.01863 -0.00003 0.00000 -0.00787 -0.00787 0.01076 D38 -0.83342 0.00000 0.00000 0.01949 0.01950 -0.81393 D39 1.28933 0.00001 0.00000 0.01822 0.01822 1.30756 D40 -2.92002 0.00002 0.00000 0.01817 0.01817 -2.90185 D41 2.88827 0.00016 0.00000 0.01011 0.01011 2.89838 D42 -1.31801 0.00015 0.00000 0.01090 0.01090 -1.30712 D43 0.80174 0.00004 0.00000 0.01177 0.01177 0.81351 D44 -0.35330 -0.00221 0.00000 -0.01856 -0.02013 -0.37343 D45 2.67414 -0.00316 0.00000 -0.07080 -0.07104 2.60310 D46 2.64103 0.00049 0.00000 0.00209 0.00108 2.64212 D47 -0.61471 -0.00046 0.00000 -0.05015 -0.04983 -0.66454 Item Value Threshold Converged? Maximum Force 0.008024 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.762682 0.001800 NO RMS Displacement 0.219576 0.001200 NO Predicted change in Energy=-3.304638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082848 -0.666800 0.021378 2 6 0 0.995897 -0.929020 -0.187064 3 1 0 -0.927830 -1.179186 0.977291 4 1 0 1.627139 -1.359004 0.605935 5 6 0 1.348788 0.506682 -0.304333 6 6 0 -1.888466 0.568027 0.153330 7 8 0 1.955216 1.152759 0.520556 8 8 0 -2.043082 1.237019 1.148938 9 8 0 -2.509140 0.886939 -1.036994 10 8 0 0.987834 1.064622 -1.516336 11 6 0 -3.344706 2.075400 -1.030018 12 1 0 -4.000223 2.076842 -0.152050 13 1 0 -2.697909 2.957678 -1.030558 14 1 0 -3.908260 1.978284 -1.963573 15 6 0 1.373963 2.450582 -1.719941 16 1 0 1.223884 2.581418 -2.797023 17 1 0 0.716308 3.093016 -1.130109 18 1 0 2.419990 2.602874 -1.429212 19 6 0 -0.905204 -1.355776 -1.207677 20 1 0 -1.610928 -1.394774 -2.022874 21 6 0 0.413191 -1.794783 -1.139335 22 1 0 0.864857 -2.675055 -1.564088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.105562 0.000000 3 H 1.095600 2.262528 0.000000 4 H 2.857426 1.100999 2.588070 0.000000 5 C 2.719560 1.483080 3.109293 2.094482 0.000000 6 C 1.480280 3.267501 2.157426 4.034573 3.270020 7 O 3.576285 2.398922 3.736112 2.534537 1.210625 8 O 2.412047 3.963839 2.666702 4.528213 3.761671 9 O 2.359781 4.037991 3.290404 4.985206 3.945249 10 O 3.106463 2.396172 3.862981 3.284313 1.382221 11 C 3.706898 5.345834 4.523594 6.260248 5.001637 12 H 4.008581 5.830750 4.617004 6.636775 5.576783 13 H 4.105099 5.427901 4.927300 6.325970 4.786495 14 H 4.349650 5.971529 5.244165 6.955610 5.705720 15 C 4.334304 3.730195 5.074301 4.470654 2.404854 16 H 4.880095 4.380302 5.746083 5.222037 3.245556 17 H 4.324246 4.140565 5.039448 4.864560 2.787662 18 H 5.006482 4.005652 5.594920 4.524037 2.608993 19 C 1.420148 2.199536 2.192209 3.114797 3.060271 20 H 2.233334 3.222214 3.084492 4.170970 3.915206 21 C 2.204027 1.412768 2.580195 2.170147 2.620937 22 H 3.215641 2.227556 3.451081 2.649917 3.456100 6 7 8 9 10 6 C 0.000000 7 O 3.905210 0.000000 8 O 1.209419 4.048254 0.000000 9 O 1.379787 4.735726 2.262314 0.000000 10 O 3.362661 2.256663 4.039784 3.534142 0.000000 11 C 2.406890 5.598636 2.673004 1.452810 4.475386 12 H 2.613293 6.064123 2.495651 2.102932 5.269400 13 H 2.786974 5.226400 2.853010 2.079335 4.171851 14 H 3.248026 6.421273 3.703523 2.001779 5.000653 15 C 4.206733 2.653682 4.623786 4.241448 1.453078 16 H 4.737621 3.685410 5.296328 4.461438 1.999137 17 H 3.848069 2.832699 4.031503 3.908831 2.082614 18 H 5.020741 2.473953 5.332113 5.233984 2.103540 19 C 2.553460 4.178701 3.683882 2.762519 3.088234 20 H 2.943718 5.067184 4.144090 2.642907 3.613692 21 C 3.542806 3.717672 4.523417 3.967635 2.940840 22 H 4.587798 4.492971 5.578615 4.934520 3.742004 11 12 13 14 15 11 C 0.000000 12 H 1.095688 0.000000 13 H 1.093967 1.801020 0.000000 14 H 1.094784 1.816531 1.815125 0.000000 15 C 4.783575 5.610690 4.160833 5.308889 0.000000 16 H 4.924467 5.877225 4.317688 5.234244 1.095330 17 H 4.187768 4.922893 3.418348 4.829484 1.092306 18 H 5.802526 6.567114 5.145648 6.381411 1.096306 19 C 4.213751 4.740923 4.674510 4.550349 4.466025 20 H 4.004229 4.610946 4.594568 4.081516 4.877305 21 C 5.395559 5.953355 5.681255 5.795718 4.391276 22 H 6.369653 6.945746 6.686228 6.678009 5.153216 16 17 18 19 20 16 H 0.000000 17 H 1.816031 0.000000 18 H 1.817151 1.797842 0.000000 19 C 4.749793 4.735722 5.174640 0.000000 20 H 4.944246 5.133548 5.708058 1.078941 0.000000 21 C 4.749346 4.897197 4.842587 1.391246 2.244484 22 H 5.411058 5.786281 5.503923 2.236212 2.824733 21 22 21 C 0.000000 22 H 1.076706 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.433011 1.377882 0.378256 2 6 0 -1.663348 1.200495 0.293387 3 1 0 0.223681 1.972131 1.274576 4 1 0 -2.329637 1.600402 1.073344 5 6 0 -1.723480 -0.279087 0.375527 6 6 0 1.477353 0.352024 0.597786 7 8 0 -2.146098 -0.915966 1.314353 8 8 0 1.811978 -0.136394 1.652379 9 8 0 2.091683 0.005459 -0.588091 10 8 0 -1.315832 -0.911392 -0.784020 11 6 0 3.149912 -0.986035 -0.500060 12 1 0 3.833649 -0.743702 0.321104 13 1 0 2.695881 -1.969515 -0.347134 14 1 0 3.636507 -0.905416 -1.477443 15 6 0 -1.422704 -2.360519 -0.790878 16 1 0 -1.301290 -2.600924 -1.852580 17 1 0 -0.620973 -2.778866 -0.178223 18 1 0 -2.400993 -2.673710 -0.407799 19 6 0 0.060575 1.850361 -0.908163 20 1 0 0.703693 1.917826 -1.771853 21 6 0 -1.314547 2.029422 -0.796168 22 1 0 -1.955003 2.740862 -1.289083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028912 0.7481851 0.6147709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3916096516 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993064 0.068007 -0.034961 0.089316 Ang= 13.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.146226414309 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9963 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 0.006507893 0.000486243 -0.000762280 2 6 0.007680890 0.005956186 0.010529022 3 1 -0.001495167 0.000797917 0.002491496 4 1 0.000630670 -0.003923388 0.000670402 5 6 -0.005800969 0.002319987 -0.005674730 6 6 -0.002050482 -0.000133550 -0.000198770 7 8 0.000018748 -0.000063780 0.001387476 8 8 0.000343080 0.001105348 -0.000074533 9 8 0.000644572 -0.001179562 0.000851968 10 8 0.000507753 -0.004403477 0.001740904 11 6 -0.000162746 0.000176746 0.000047915 12 1 0.000006632 -0.000004738 -0.000030751 13 1 0.000048034 0.000082820 -0.000011680 14 1 0.000034216 -0.000014712 -0.000050493 15 6 0.000880794 0.000204922 -0.000493880 16 1 -0.000136013 -0.000025600 0.000164276 17 1 -0.000812861 0.000239437 0.000541046 18 1 -0.000158438 -0.000102440 -0.000149969 19 6 0.000980160 0.000445304 -0.004863574 20 1 0.000153335 -0.000588234 0.000599218 21 6 -0.008198291 -0.002505405 -0.006036716 22 1 0.000378190 0.001129976 -0.000676346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010529022 RMS 0.002799914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007377145 RMS 0.001627999 Search for a saddle point. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04266 -0.00242 0.00017 0.00037 0.00157 Eigenvalues --- 0.00752 0.00955 0.01314 0.01513 0.01571 Eigenvalues --- 0.01937 0.02460 0.02864 0.03141 0.03427 Eigenvalues --- 0.03664 0.04126 0.04363 0.04844 0.06010 Eigenvalues --- 0.06012 0.06039 0.06044 0.07054 0.07686 Eigenvalues --- 0.08120 0.11249 0.11390 0.12389 0.12582 Eigenvalues --- 0.13246 0.14243 0.14296 0.14856 0.14880 Eigenvalues --- 0.16092 0.16996 0.18796 0.21302 0.21589 Eigenvalues --- 0.22876 0.24468 0.25574 0.25874 0.25880 Eigenvalues --- 0.26277 0.26311 0.27684 0.27704 0.28269 Eigenvalues --- 0.28529 0.34581 0.35914 0.37536 0.38157 Eigenvalues --- 0.50132 0.50620 0.58982 0.91955 0.92337 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64277 -0.27997 -0.24428 -0.24281 -0.20834 D30 A2 A7 D22 A3 1 -0.15212 -0.15001 -0.15000 -0.14211 0.13878 RFO step: Lambda0=1.077695280D-04 Lambda=-3.40348909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15337317 RMS(Int)= 0.02227580 Iteration 2 RMS(Cart)= 0.05204842 RMS(Int)= 0.00176754 Iteration 3 RMS(Cart)= 0.00208128 RMS(Int)= 0.00108339 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00108338 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97893 -0.00256 0.00000 0.02983 0.03105 4.00999 R2 2.07038 0.00159 0.00000 0.00609 0.00609 2.07648 R3 2.79732 0.00069 0.00000 0.00981 0.00981 2.80714 R4 2.68369 0.00346 0.00000 -0.01189 -0.01378 2.66991 R5 2.08059 0.00238 0.00000 -0.00604 -0.00604 2.07455 R6 2.80261 -0.00288 0.00000 -0.00998 -0.00998 2.79263 R7 2.66974 0.00738 0.00000 0.06159 0.06279 2.73253 R8 2.28775 0.00092 0.00000 -0.00017 -0.00017 2.28758 R9 2.61202 -0.00330 0.00000 -0.00440 -0.00440 2.60762 R10 2.28547 0.00051 0.00000 0.00079 0.00079 2.28626 R11 2.60742 -0.00117 0.00000 -0.00397 -0.00397 2.60345 R12 2.74541 0.00024 0.00000 0.00061 0.00061 2.74603 R13 2.74592 0.00023 0.00000 0.00128 0.00128 2.74720 R14 2.07055 -0.00003 0.00000 -0.00014 -0.00014 2.07041 R15 2.06730 0.00010 0.00000 0.00020 0.00020 2.06750 R16 2.06884 0.00003 0.00000 -0.00004 -0.00004 2.06880 R17 2.06987 -0.00015 0.00000 -0.00057 -0.00057 2.06930 R18 2.06416 0.00092 0.00000 0.00367 0.00367 2.06783 R19 2.07172 -0.00021 0.00000 -0.00180 -0.00180 2.06991 R20 2.03890 -0.00053 0.00000 -0.00123 -0.00123 2.03767 R21 2.62907 -0.00201 0.00000 0.00047 -0.00073 2.62835 R22 2.03468 -0.00050 0.00000 -0.00543 -0.00543 2.02926 A1 1.45901 0.00068 0.00000 -0.00350 -0.00369 1.45531 A2 2.27840 -0.00008 0.00000 0.03755 0.03813 2.31653 A3 1.29783 0.00128 0.00000 0.01810 0.01908 1.31691 A4 1.97073 -0.00068 0.00000 -0.01420 -0.01413 1.95661 A5 2.10657 0.00209 0.00000 0.05382 0.05365 2.16022 A6 2.15307 -0.00173 0.00000 -0.04820 -0.04842 2.10465 A7 2.14524 0.00062 0.00000 0.04633 0.04668 2.19192 A8 1.69329 -0.00356 0.00000 -0.08370 -0.08834 1.60494 A9 1.30347 0.00013 0.00000 -0.02190 -0.02370 1.27976 A10 1.87402 0.00457 0.00000 0.09335 0.09533 1.96934 A11 2.07445 0.00077 0.00000 0.01511 0.01551 2.08996 A12 2.26280 -0.00502 0.00000 -0.09842 -0.10094 2.16186 A13 2.19191 0.00129 0.00000 0.01949 0.01949 2.21140 A14 1.98008 -0.00451 0.00000 -0.03012 -0.03012 1.94996 A15 2.10931 0.00323 0.00000 0.01032 0.01031 2.11962 A16 2.21979 0.00143 0.00000 0.00597 0.00594 2.22574 A17 1.93984 -0.00163 0.00000 -0.00630 -0.00633 1.93351 A18 2.12329 0.00022 0.00000 0.00063 0.00060 2.12390 A19 2.03046 0.00017 0.00000 0.00244 0.00244 2.03290 A20 2.02470 0.00007 0.00000 0.00189 0.00189 2.02660 A21 1.92731 0.00002 0.00000 0.00118 0.00118 1.92849 A22 1.89621 0.00002 0.00000 -0.00185 -0.00185 1.89436 A23 1.79199 -0.00007 0.00000 0.00040 0.00040 1.79240 A24 1.93163 0.00001 0.00000 0.00004 0.00004 1.93167 A25 1.95566 0.00003 0.00000 0.00072 0.00072 1.95639 A26 1.95570 -0.00002 0.00000 -0.00052 -0.00052 1.95518 A27 1.78780 -0.00003 0.00000 -0.00052 -0.00052 1.78728 A28 1.90215 -0.00061 0.00000 -0.00124 -0.00124 1.90091 A29 1.92718 0.00011 0.00000 -0.00233 -0.00233 1.92484 A30 1.95869 0.00005 0.00000 -0.00125 -0.00125 1.95744 A31 1.95510 0.00012 0.00000 0.00184 0.00184 1.95693 A32 1.92790 0.00032 0.00000 0.00303 0.00303 1.93093 A33 2.20136 -0.00010 0.00000 0.00236 0.00292 2.20428 A34 1.80196 0.00000 0.00000 0.00154 0.00046 1.80242 A35 2.27254 0.00004 0.00000 -0.00261 -0.00212 2.27042 A36 1.80349 -0.00106 0.00000 0.00890 0.01025 1.81374 A37 2.20669 0.00005 0.00000 -0.01719 -0.01857 2.18812 A38 2.26026 0.00107 0.00000 0.01663 0.01534 2.27560 D1 -0.08019 0.00153 0.00000 0.06149 0.06104 -0.01915 D2 -2.10441 -0.00180 0.00000 -0.01312 -0.01137 -2.11578 D3 1.92274 0.00252 0.00000 0.06651 0.06515 1.98789 D4 1.92357 0.00120 0.00000 0.04949 0.04895 1.97252 D5 -0.10066 -0.00212 0.00000 -0.02512 -0.02345 -0.12411 D6 -2.35669 0.00220 0.00000 0.05451 0.05307 -2.30362 D7 -2.25129 -0.00004 0.00000 0.00737 0.00750 -2.24380 D8 2.00767 -0.00337 0.00000 -0.06725 -0.06491 1.94276 D9 -0.24837 0.00095 0.00000 0.01238 0.01162 -0.23675 D10 -1.37756 0.00051 0.00000 -0.27144 -0.27152 -1.64908 D11 1.78840 0.00020 0.00000 -0.28580 -0.28589 1.50250 D12 0.39684 0.00079 0.00000 -0.26732 -0.26778 0.12906 D13 -2.72039 0.00049 0.00000 -0.28168 -0.28215 -3.00255 D14 -3.08724 0.00026 0.00000 -0.28256 -0.28199 2.91395 D15 0.07871 -0.00005 0.00000 -0.29692 -0.29637 -0.21765 D16 -2.77251 0.00046 0.00000 -0.01824 -0.01805 -2.79056 D17 0.24993 -0.00005 0.00000 -0.00806 -0.00757 0.24236 D18 2.24555 -0.00030 0.00000 -0.00083 -0.00145 2.24411 D19 -1.01519 -0.00081 0.00000 0.00935 0.00904 -1.00615 D20 -0.52805 0.00087 0.00000 0.03029 0.03032 -0.49773 D21 2.49439 0.00036 0.00000 0.04047 0.04080 2.53519 D22 1.93768 0.00057 0.00000 -0.09747 -0.10112 1.83655 D23 -1.26985 0.00081 0.00000 -0.10264 -0.10631 -1.37616 D24 -0.29190 -0.00019 0.00000 -0.14544 -0.14492 -0.43682 D25 2.78376 0.00005 0.00000 -0.15062 -0.15011 2.63365 D26 -3.02084 -0.00179 0.00000 -0.18689 -0.18374 3.07861 D27 0.05482 -0.00155 0.00000 -0.19207 -0.18892 -0.13410 D28 0.25096 -0.00041 0.00000 -0.01186 -0.01107 0.23989 D29 -2.73239 -0.00090 0.00000 -0.06540 -0.06441 -2.79680 D30 2.33652 0.00036 0.00000 0.03052 0.03102 2.36754 D31 -0.64683 -0.00014 0.00000 -0.02302 -0.02232 -0.66915 D32 -1.25736 0.00262 0.00000 0.08666 0.08522 -1.17214 D33 2.04248 0.00212 0.00000 0.03312 0.03187 2.07436 D34 -3.08424 -0.00071 0.00000 -0.00023 -0.00025 -3.08449 D35 -0.00510 -0.00055 0.00000 -0.00465 -0.00463 -0.00973 D36 3.12955 0.00023 0.00000 0.00317 0.00314 3.13270 D37 0.01076 -0.00008 0.00000 -0.01037 -0.01035 0.00041 D38 -0.81393 -0.00004 0.00000 0.02172 0.02172 -0.79221 D39 1.30756 0.00000 0.00000 0.02131 0.02131 1.32887 D40 -2.90185 -0.00005 0.00000 0.02010 0.02010 -2.88176 D41 2.89838 0.00024 0.00000 0.05078 0.05078 2.94917 D42 -1.30712 0.00000 0.00000 0.04853 0.04853 -1.25858 D43 0.81351 0.00007 0.00000 0.05001 0.05001 0.86352 D44 -0.37343 0.00137 0.00000 0.01566 0.01455 -0.35888 D45 2.60310 0.00174 0.00000 0.06715 0.06729 2.67039 D46 2.64212 0.00082 0.00000 0.02694 0.02610 2.66822 D47 -0.66454 0.00119 0.00000 0.07843 0.07884 -0.58570 Item Value Threshold Converged? Maximum Force 0.007377 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.860550 0.001800 NO RMS Displacement 0.195796 0.001200 NO Predicted change in Energy=-2.811826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044008 -0.698945 0.078602 2 6 0 1.053353 -0.940042 -0.135422 3 1 0 -0.875449 -1.201437 1.041152 4 1 0 1.722813 -1.396618 0.605212 5 6 0 1.257949 0.517125 -0.272139 6 6 0 -1.911916 0.498570 0.217604 7 8 0 1.712034 1.265566 0.563949 8 8 0 -2.310909 1.004679 1.241499 9 8 0 -2.250319 1.003190 -1.018866 10 8 0 0.946266 0.959794 -1.541392 11 6 0 -3.110406 2.174419 -1.027322 12 1 0 -3.940840 2.045590 -0.324359 13 1 0 -2.509884 3.048926 -0.759723 14 1 0 -3.452877 2.213959 -2.066385 15 6 0 1.183588 2.369880 -1.803580 16 1 0 1.063956 2.430433 -2.890368 17 1 0 0.431559 2.960955 -1.272110 18 1 0 2.192617 2.651119 -1.483330 19 6 0 -0.885521 -1.330343 -1.175344 20 1 0 -1.606257 -1.347096 -1.977197 21 6 0 0.435239 -1.765537 -1.149025 22 1 0 0.907481 -2.586441 -1.655214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121994 0.000000 3 H 1.098823 2.274408 0.000000 4 H 2.901614 1.097805 2.641800 0.000000 5 C 2.626948 1.477798 3.038022 2.155981 0.000000 6 C 1.485472 3.314673 2.154650 4.117430 3.207528 7 O 3.419156 2.405761 3.606784 2.662525 1.210537 8 O 2.420682 4.122635 2.639627 4.737299 3.907117 9 O 2.357305 3.933304 3.315769 4.917569 3.619642 10 O 3.055648 2.365924 3.828720 3.280794 1.379893 11 C 3.708003 5.275628 4.546429 6.227156 4.732806 12 H 4.010796 5.821655 4.669521 6.692523 5.419072 13 H 4.110731 5.385005 4.896949 6.288213 4.565558 14 H 4.346104 5.829446 5.288179 6.852843 5.318876 15 C 4.233495 3.708813 5.008636 4.503282 2.404900 16 H 4.801177 4.353153 5.692857 5.224891 3.248615 17 H 4.170922 4.110531 4.938113 4.917328 2.766798 18 H 4.913074 4.001402 5.534277 4.578962 2.625741 19 C 1.412856 2.234503 2.220264 3.158825 2.970418 20 H 2.227675 3.260576 3.108975 4.213549 3.819191 21 C 2.198376 1.445994 2.613998 2.207101 2.579986 22 H 3.221346 2.245367 3.516740 2.681412 3.415822 6 7 8 9 10 6 C 0.000000 7 O 3.720382 0.000000 8 O 1.209836 4.087934 0.000000 9 O 1.377686 4.274855 2.261178 0.000000 10 O 3.387624 2.261052 4.284354 3.239301 0.000000 11 C 2.407216 5.158884 2.674890 1.453134 4.265697 12 H 2.608357 5.775163 2.488390 2.103996 5.152080 13 H 2.795898 4.770437 2.867652 2.078356 4.113448 14 H 3.245570 5.873193 3.702505 2.002349 4.604455 15 C 4.143565 2.665324 4.831955 3.778271 1.453756 16 H 4.716715 3.702596 5.522211 4.064967 1.999091 17 H 3.711396 2.808037 4.203140 3.330082 2.083767 18 H 4.936986 2.518346 5.515180 4.761415 2.101747 19 C 2.517681 4.063394 3.650368 2.707866 2.955362 20 H 2.883933 4.928943 4.048134 2.618599 3.468003 21 C 3.535957 3.708378 4.574935 3.859406 2.800452 22 H 4.579710 4.517736 5.625400 4.823079 3.548273 11 12 13 14 15 11 C 0.000000 12 H 1.095616 0.000000 13 H 1.094074 1.801071 0.000000 14 H 1.094760 1.816895 1.814875 0.000000 15 C 4.367970 5.343502 3.897753 4.646524 0.000000 16 H 4.578404 5.637419 4.206485 4.596476 1.095028 17 H 3.636492 4.566618 2.987033 4.034565 1.094247 18 H 5.343897 6.271298 4.774450 5.692334 1.095352 19 C 4.153960 4.632070 4.689274 4.466245 4.285737 20 H 3.945351 4.437620 4.650139 4.012365 4.650730 21 C 5.301855 5.861299 5.657239 5.638739 4.253251 22 H 6.261266 6.836161 6.651139 6.498124 4.966222 16 17 18 19 20 16 H 0.000000 17 H 1.816628 0.000000 18 H 1.817232 1.800538 0.000000 19 C 4.570033 4.489911 5.042006 0.000000 20 H 4.715257 4.817588 5.537244 1.078291 0.000000 21 C 4.586254 4.728096 4.765185 1.390861 2.242469 22 H 5.169053 5.580938 5.395660 2.241186 2.821086 21 22 21 C 0.000000 22 H 1.073836 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.301356 1.447534 0.264255 2 6 0 -1.793090 1.110135 0.312398 3 1 0 0.087425 2.101488 1.120987 4 1 0 -2.494044 1.546632 1.035799 5 6 0 -1.605691 -0.343573 0.500815 6 6 0 1.470358 0.565283 0.512640 7 8 0 -1.764867 -0.966663 1.526398 8 8 0 2.079493 0.423169 1.548237 9 8 0 1.823761 -0.112220 -0.633709 10 8 0 -1.297572 -0.976879 -0.685815 11 6 0 2.965265 -1.005691 -0.532341 12 1 0 3.787628 -0.518188 0.002856 13 1 0 2.650330 -1.914688 -0.011250 14 1 0 3.213583 -1.198746 -1.580945 15 6 0 -1.165267 -2.423268 -0.623658 16 1 0 -1.129006 -2.701841 -1.682038 17 1 0 -0.237659 -2.672395 -0.099391 18 1 0 -2.028164 -2.861856 -0.110974 19 6 0 -0.131326 1.713541 -1.054148 20 1 0 0.484986 1.721132 -1.938915 21 6 0 -1.513091 1.805058 -0.924365 22 1 0 -2.232684 2.345100 -1.510592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1988515 0.7928026 0.6536408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0975764011 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997629 0.050765 -0.030855 -0.034740 Ang= 7.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.146757512806 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9963 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 -0.003763870 0.004762621 0.005316104 2 6 -0.008449401 -0.010781034 -0.016128221 3 1 -0.000516152 -0.000160442 -0.001380870 4 1 -0.001443766 0.000878672 -0.001358194 5 6 0.000181038 0.000132004 0.000494216 6 6 -0.000148595 0.000783593 0.003197289 7 8 -0.000036328 0.000966020 0.001244629 8 8 0.000190475 0.000076606 -0.000537960 9 8 -0.000946152 -0.000344361 -0.000280887 10 8 0.002710755 -0.000643507 -0.000639067 11 6 -0.000008671 0.000064099 -0.000031044 12 1 -0.000010132 0.000023375 -0.000006033 13 1 -0.000008481 0.000047902 0.000134148 14 1 -0.000020138 -0.000022544 0.000003775 15 6 -0.000504709 0.000205750 0.000347971 16 1 -0.000129759 -0.000040256 0.000108910 17 1 -0.000131721 -0.000098359 -0.000110501 18 1 -0.000024010 -0.000137004 -0.000024286 19 6 0.007238681 -0.004861263 -0.002693494 20 1 0.000372944 -0.000032766 -0.000137966 21 6 0.005758857 0.009301828 0.012309409 22 1 -0.000310864 -0.000120935 0.000172072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128221 RMS 0.003689286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016081346 RMS 0.002003542 Search for a saddle point. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04298 -0.00425 0.00017 0.00036 0.00181 Eigenvalues --- 0.00770 0.00953 0.01315 0.01514 0.01578 Eigenvalues --- 0.01950 0.02485 0.02865 0.03136 0.03428 Eigenvalues --- 0.03665 0.04123 0.04345 0.04982 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07452 0.07777 Eigenvalues --- 0.08241 0.11249 0.11392 0.12387 0.12580 Eigenvalues --- 0.13255 0.14243 0.14296 0.14856 0.14880 Eigenvalues --- 0.16089 0.17002 0.19106 0.21306 0.21589 Eigenvalues --- 0.22972 0.24474 0.25718 0.25874 0.25881 Eigenvalues --- 0.26277 0.26314 0.27684 0.27704 0.28275 Eigenvalues --- 0.28656 0.34583 0.35919 0.37538 0.38158 Eigenvalues --- 0.50132 0.50620 0.58975 0.91956 0.92338 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64505 -0.27571 -0.25091 -0.23590 -0.21131 D30 A2 A7 D21 A3 1 -0.15420 -0.14973 -0.14940 -0.14307 0.13868 RFO step: Lambda0=1.103674024D-04 Lambda=-6.75786643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12010173 RMS(Int)= 0.02342687 Iteration 2 RMS(Cart)= 0.05957652 RMS(Int)= 0.00180201 Iteration 3 RMS(Cart)= 0.00246229 RMS(Int)= 0.00036304 Iteration 4 RMS(Cart)= 0.00000494 RMS(Int)= 0.00036303 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00999 0.00067 0.00000 -0.05347 -0.05260 3.95739 R2 2.07648 -0.00122 0.00000 -0.00037 -0.00037 2.07610 R3 2.80714 0.00129 0.00000 -0.00038 -0.00038 2.80675 R4 2.66991 0.00419 0.00000 0.06532 0.06513 2.73504 R5 2.07455 -0.00216 0.00000 0.00081 0.00081 2.07536 R6 2.79263 0.00053 0.00000 0.00532 0.00532 2.79795 R7 2.73253 -0.01608 0.00000 -0.13048 -0.13065 2.60188 R8 2.28758 0.00144 0.00000 -0.00036 -0.00036 2.28722 R9 2.60762 -0.00037 0.00000 -0.00318 -0.00318 2.60444 R10 2.28626 -0.00049 0.00000 -0.00039 -0.00039 2.28587 R11 2.60345 0.00032 0.00000 -0.00038 -0.00038 2.60306 R12 2.74603 0.00012 0.00000 0.00124 0.00124 2.74726 R13 2.74720 -0.00025 0.00000 -0.00017 -0.00017 2.74703 R14 2.07041 0.00000 0.00000 0.00010 0.00010 2.07051 R15 2.06750 0.00007 0.00000 0.00040 0.00040 2.06790 R16 2.06880 0.00000 0.00000 -0.00012 -0.00012 2.06868 R17 2.06930 -0.00010 0.00000 -0.00024 -0.00024 2.06907 R18 2.06783 -0.00002 0.00000 0.00021 0.00021 2.06804 R19 2.06991 -0.00006 0.00000 -0.00075 -0.00075 2.06917 R20 2.03767 -0.00015 0.00000 -0.00678 -0.00678 2.03089 R21 2.62835 -0.00287 0.00000 -0.00596 -0.00690 2.62144 R22 2.02926 -0.00013 0.00000 0.00752 0.00752 2.03677 A1 1.45531 0.00101 0.00000 0.00748 0.00704 1.46236 A2 2.31653 0.00297 0.00000 0.05028 0.04965 2.36618 A3 1.31691 -0.00554 0.00000 -0.03695 -0.03722 1.27970 A4 1.95661 -0.00168 0.00000 -0.01530 -0.01538 1.94122 A5 2.16022 -0.00218 0.00000 -0.04354 -0.04334 2.11688 A6 2.10465 0.00424 0.00000 0.04417 0.04337 2.14802 A7 2.19192 -0.00166 0.00000 -0.03745 -0.03791 2.15401 A8 1.60494 0.00001 0.00000 -0.01805 -0.01992 1.58502 A9 1.27976 0.00293 0.00000 0.04924 0.05031 1.33007 A10 1.96934 -0.00054 0.00000 -0.01689 -0.01787 1.95148 A11 2.08996 -0.00178 0.00000 -0.01851 -0.01831 2.07166 A12 2.16186 0.00211 0.00000 0.04485 0.04513 2.20700 A13 2.21140 0.00021 0.00000 0.01582 0.01582 2.22722 A14 1.94996 -0.00043 0.00000 -0.02599 -0.02599 1.92397 A15 2.11962 0.00019 0.00000 0.00995 0.00995 2.12957 A16 2.22574 0.00003 0.00000 -0.00072 -0.00074 2.22500 A17 1.93351 0.00050 0.00000 0.00279 0.00277 1.93628 A18 2.12390 -0.00053 0.00000 -0.00218 -0.00220 2.12170 A19 2.03290 -0.00030 0.00000 -0.00198 -0.00198 2.03092 A20 2.02660 -0.00004 0.00000 0.00123 0.00123 2.02782 A21 1.92849 0.00000 0.00000 0.00058 0.00058 1.92907 A22 1.89436 0.00003 0.00000 -0.00012 -0.00012 1.89424 A23 1.79240 0.00001 0.00000 -0.00028 -0.00028 1.79212 A24 1.93167 -0.00008 0.00000 -0.00157 -0.00157 1.93010 A25 1.95639 -0.00002 0.00000 0.00007 0.00007 1.95645 A26 1.95518 0.00007 0.00000 0.00144 0.00144 1.95662 A27 1.78728 -0.00010 0.00000 -0.00038 -0.00038 1.78689 A28 1.90091 -0.00012 0.00000 0.00121 0.00121 1.90212 A29 1.92484 -0.00008 0.00000 -0.00312 -0.00312 1.92172 A30 1.95744 -0.00008 0.00000 -0.00248 -0.00248 1.95497 A31 1.95693 0.00013 0.00000 0.00109 0.00109 1.95803 A32 1.93093 0.00021 0.00000 0.00329 0.00329 1.93423 A33 2.20428 0.00017 0.00000 -0.00579 -0.00550 2.19879 A34 1.80242 0.00045 0.00000 -0.00828 -0.00881 1.79361 A35 2.27042 -0.00059 0.00000 0.01429 0.01453 2.28495 A36 1.81374 0.00220 0.00000 0.00083 0.00039 1.81413 A37 2.18812 -0.00084 0.00000 0.02404 0.02428 2.21241 A38 2.27560 -0.00135 0.00000 -0.02385 -0.02370 2.25189 D1 -0.01915 -0.00059 0.00000 -0.04022 -0.03997 -0.05913 D2 -2.11578 0.00086 0.00000 0.01424 0.01397 -2.10181 D3 1.98789 -0.00088 0.00000 -0.03110 -0.03130 1.95659 D4 1.97252 -0.00112 0.00000 -0.03993 -0.03934 1.93319 D5 -0.12411 0.00034 0.00000 0.01454 0.01461 -0.10950 D6 -2.30362 -0.00140 0.00000 -0.03081 -0.03066 -2.33428 D7 -2.24380 0.00029 0.00000 -0.00244 -0.00238 -2.24617 D8 1.94276 0.00174 0.00000 0.05203 0.05157 1.99433 D9 -0.23675 0.00000 0.00000 0.00668 0.00630 -0.23045 D10 -1.64908 -0.00104 0.00000 -0.12463 -0.12378 -1.77286 D11 1.50250 -0.00057 0.00000 -0.11263 -0.11178 1.39072 D12 0.12906 0.00055 0.00000 -0.09859 -0.09870 0.03035 D13 -3.00255 0.00102 0.00000 -0.08659 -0.08670 -3.08925 D14 2.91395 0.00101 0.00000 -0.14967 -0.15040 2.76355 D15 -0.21765 0.00148 0.00000 -0.13767 -0.13840 -0.35606 D16 -2.79056 -0.00113 0.00000 -0.01788 -0.01768 -2.80824 D17 0.24236 -0.00094 0.00000 -0.01492 -0.01465 0.22772 D18 2.24411 0.00086 0.00000 -0.01999 -0.02025 2.22386 D19 -1.00615 0.00104 0.00000 -0.01704 -0.01721 -1.02337 D20 -0.49773 0.00001 0.00000 0.02825 0.02805 -0.46968 D21 2.53519 0.00019 0.00000 0.03121 0.03109 2.56628 D22 1.83655 -0.00254 0.00000 -0.31823 -0.31815 1.51840 D23 -1.37616 -0.00296 0.00000 -0.32152 -0.32145 -1.69762 D24 -0.43682 -0.00040 0.00000 -0.25764 -0.25774 -0.69456 D25 2.63365 -0.00082 0.00000 -0.26094 -0.26104 2.37261 D26 3.07861 0.00064 0.00000 -0.27941 -0.27938 2.79923 D27 -0.13410 0.00022 0.00000 -0.28270 -0.28268 -0.41678 D28 0.23989 0.00043 0.00000 -0.00253 -0.00245 0.23744 D29 -2.79680 0.00046 0.00000 -0.00988 -0.00992 -2.80673 D30 2.36754 -0.00006 0.00000 -0.02175 -0.02169 2.34584 D31 -0.66915 -0.00003 0.00000 -0.02911 -0.02917 -0.69833 D32 -1.17214 -0.00084 0.00000 0.00304 0.00264 -1.16950 D33 2.07436 -0.00081 0.00000 -0.00432 -0.00484 2.06951 D34 -3.08449 -0.00083 0.00000 -0.05389 -0.05390 -3.13839 D35 -0.00973 -0.00123 0.00000 -0.05660 -0.05659 -0.06632 D36 3.13270 -0.00024 0.00000 -0.01855 -0.01854 3.11415 D37 0.00041 0.00019 0.00000 -0.00737 -0.00738 -0.00696 D38 -0.79221 -0.00004 0.00000 0.00561 0.00561 -0.78660 D39 1.32887 -0.00012 0.00000 0.00395 0.00395 1.33282 D40 -2.88176 -0.00002 0.00000 0.00541 0.00541 -2.87635 D41 2.94917 0.00009 0.00000 0.05069 0.05069 2.99986 D42 -1.25858 -0.00010 0.00000 0.04819 0.04819 -1.21039 D43 0.86352 0.00003 0.00000 0.05108 0.05107 0.91459 D44 -0.35888 -0.00050 0.00000 0.01325 0.01312 -0.34575 D45 2.67039 -0.00047 0.00000 0.02535 0.02497 2.69536 D46 2.66822 -0.00024 0.00000 0.01449 0.01447 2.68269 D47 -0.58570 -0.00021 0.00000 0.02659 0.02632 -0.55938 Item Value Threshold Converged? Maximum Force 0.016081 0.000450 NO RMS Force 0.002004 0.000300 NO Maximum Displacement 0.870964 0.001800 NO RMS Displacement 0.169142 0.001200 NO Predicted change in Energy=-5.263064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050225 -0.672536 0.086645 2 6 0 1.009927 -0.910703 -0.204134 3 1 0 -0.852593 -1.176002 1.042910 4 1 0 1.681356 -1.341972 0.550393 5 6 0 1.184111 0.554884 -0.322167 6 6 0 -1.969907 0.479913 0.265737 7 8 0 1.361982 1.351920 0.571160 8 8 0 -2.448427 0.886020 1.299807 9 8 0 -2.266491 1.065884 -0.945103 10 8 0 1.212880 0.926181 -1.649108 11 6 0 -3.189547 2.188491 -0.910156 12 1 0 -4.046002 1.961759 -0.265511 13 1 0 -2.653207 3.068443 -0.542080 14 1 0 -3.480765 2.292929 -1.960226 15 6 0 1.383933 2.345122 -1.914622 16 1 0 1.524851 2.365509 -3.000227 17 1 0 0.477406 2.876355 -1.608652 18 1 0 2.258459 2.725933 -1.376928 19 6 0 -0.885844 -1.363259 -1.174552 20 1 0 -1.620357 -1.434564 -1.955826 21 6 0 0.447182 -1.745874 -1.143038 22 1 0 0.929748 -2.566691 -1.648083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094160 0.000000 3 H 1.098626 2.257096 0.000000 4 H 2.850394 1.098235 2.586700 0.000000 5 C 2.581849 1.480614 3.001260 2.146317 0.000000 6 C 1.485270 3.321747 2.143465 4.090479 3.209218 7 O 3.186208 2.417538 3.393712 2.712837 1.210347 8 O 2.419882 4.177352 2.620042 4.751914 3.991965 9 O 2.359218 3.897544 3.313209 4.860018 3.543420 10 O 3.269614 2.345908 3.991529 3.194024 1.378209 11 C 3.708879 5.266788 4.538241 6.190564 4.705666 12 H 4.004772 5.815258 4.664265 6.662055 5.416327 13 H 4.118224 5.419074 4.875420 6.279626 4.592532 14 H 4.346399 5.789079 5.287683 6.794351 5.240716 15 C 4.363078 3.696762 5.113448 4.445157 2.404328 16 H 5.038800 4.337840 5.877201 5.135836 3.250611 17 H 4.219279 4.074072 5.022078 4.889300 2.746581 18 H 4.963771 4.019876 5.546111 4.538222 2.642007 19 C 1.447320 2.177261 2.225603 3.092960 2.947973 20 H 2.253313 3.203318 3.106241 4.146205 3.806807 21 C 2.215040 1.376856 2.606249 2.134018 2.551545 22 H 3.243054 2.198571 3.514569 2.626432 3.401027 6 7 8 9 10 6 C 0.000000 7 O 3.457624 0.000000 8 O 1.209630 3.907328 0.000000 9 O 1.377483 3.942929 2.259441 0.000000 10 O 3.741111 2.265629 4.701370 3.552627 0.000000 11 C 2.406135 4.859071 2.670136 1.453789 4.639056 12 H 2.605430 5.506198 2.481870 2.105018 5.535576 13 H 2.796418 4.506384 2.863119 2.078995 4.556470 14 H 3.244169 5.544873 3.697692 2.002642 4.898479 15 C 4.413752 2.676947 5.210424 3.987732 1.453668 16 H 5.141529 3.716005 6.038718 4.504090 1.998628 17 H 3.904562 2.803205 4.580509 3.353665 2.084643 18 H 5.061821 2.546886 5.718826 4.839153 2.099149 19 C 2.578160 3.933501 3.690986 2.803492 3.141875 20 H 2.953430 4.800468 4.082886 2.773317 3.700597 21 C 3.575065 3.656729 4.612907 3.912695 2.825293 22 H 4.620877 4.524089 5.658917 4.889348 3.504329 11 12 13 14 15 11 C 0.000000 12 H 1.095669 0.000000 13 H 1.094284 1.800311 0.000000 14 H 1.094697 1.816928 1.815878 0.000000 15 C 4.685105 5.687770 4.324993 4.865192 0.000000 16 H 5.159969 6.219010 4.898242 5.113028 1.094902 17 H 3.795734 4.806426 3.312886 4.016355 1.094357 18 H 5.494315 6.447127 4.993871 5.785017 1.094956 19 C 4.241684 4.676398 4.812855 4.551770 4.410405 20 H 4.084399 4.502880 4.831411 4.165974 4.828403 21 C 5.362766 5.891120 5.757709 5.692846 4.267211 22 H 6.334421 6.868512 6.768718 6.570081 4.939962 16 17 18 19 20 16 H 0.000000 17 H 1.815099 0.000000 18 H 1.817467 1.802352 0.000000 19 C 4.800859 4.474507 5.162275 0.000000 20 H 5.042188 4.806782 5.717523 1.074701 0.000000 21 C 4.638318 4.645720 4.830371 1.387207 2.243268 22 H 5.148693 5.461952 5.463594 2.229093 2.807036 21 22 21 C 0.000000 22 H 1.077813 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.433760 1.400412 0.203018 2 6 0 -1.648435 1.229926 0.347593 3 1 0 0.316495 2.090283 1.049958 4 1 0 -2.243201 1.725450 1.126586 5 6 0 -1.533776 -0.226828 0.586214 6 6 0 1.589270 0.489852 0.407226 7 8 0 -1.374102 -0.791629 1.644723 8 8 0 2.324486 0.437258 1.366339 9 8 0 1.771584 -0.327160 -0.686717 10 8 0 -1.729987 -0.919301 -0.589134 11 6 0 2.897477 -1.244901 -0.626561 12 1 0 3.792488 -0.731363 -0.258154 13 1 0 2.632792 -2.077368 0.032526 14 1 0 3.004561 -1.562507 -1.668685 15 6 0 -1.649281 -2.368062 -0.501244 16 1 0 -1.981312 -2.682476 -1.496087 17 1 0 -0.611710 -2.655565 -0.305267 18 1 0 -2.310920 -2.734573 0.290483 19 6 0 -0.100722 1.717297 -1.104135 20 1 0 0.445507 1.704958 -2.029589 21 6 0 -1.454733 1.880391 -0.850367 22 1 0 -2.181912 2.461293 -1.393915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1989876 0.7697193 0.6314169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1495869260 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998120 0.018538 -0.042400 0.040188 Ang= 7.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.145288164766 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9963 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 -0.000405299 -0.011986573 -0.016050188 2 6 0.022325731 0.024138101 0.031758921 3 1 -0.000755076 -0.000190680 -0.000460639 4 1 0.003115118 0.001262462 0.002050854 5 6 0.000347598 0.003841875 0.000422791 6 6 0.001843729 -0.001474516 -0.000126123 7 8 0.000196757 0.000101463 -0.000450829 8 8 0.000517326 -0.000434806 -0.000476075 9 8 0.000023344 -0.000515810 -0.000977337 10 8 0.000186259 -0.000360507 0.000265535 11 6 0.000274642 0.000199926 -0.000287951 12 1 0.000074340 -0.000080037 -0.000050398 13 1 0.000041325 0.000037138 0.000100224 14 1 -0.000007174 0.000032142 0.000045410 15 6 -0.000118501 0.000138819 -0.000078517 16 1 0.000041437 0.000070787 -0.000024950 17 1 -0.000067175 -0.000038747 -0.000032899 18 1 0.000022980 0.000052250 -0.000008041 19 6 -0.007824176 0.012490059 0.015471860 20 1 -0.000275586 -0.000165280 0.000156364 21 6 -0.019169480 -0.025309967 -0.031567930 22 1 -0.000388119 -0.001808099 0.000319919 ------------------------------------------------------------------- Cartesian Forces: Max 0.031758921 RMS 0.008700106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040587488 RMS 0.004799997 Search for a saddle point. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04346 -0.01068 0.00017 0.00031 0.00130 Eigenvalues --- 0.00769 0.00951 0.01332 0.01512 0.01567 Eigenvalues --- 0.01953 0.02474 0.02908 0.03132 0.03423 Eigenvalues --- 0.03669 0.04101 0.04326 0.05053 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07489 0.08044 Eigenvalues --- 0.08333 0.11250 0.11393 0.12403 0.12635 Eigenvalues --- 0.13265 0.14243 0.14296 0.14856 0.14880 Eigenvalues --- 0.16089 0.17016 0.20917 0.21366 0.21590 Eigenvalues --- 0.23671 0.24546 0.25874 0.25879 0.26138 Eigenvalues --- 0.26277 0.26350 0.27684 0.27704 0.28309 Eigenvalues --- 0.29371 0.34758 0.35972 0.37579 0.38185 Eigenvalues --- 0.50132 0.50622 0.59022 0.91957 0.92338 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64171 0.27501 0.24743 0.23402 0.21040 D22 D30 A2 A7 D21 1 0.15511 0.15374 0.14912 0.14850 0.13995 RFO step: Lambda0=1.204858315D-04 Lambda=-1.70011936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.10952136 RMS(Int)= 0.01451275 Iteration 2 RMS(Cart)= 0.02383619 RMS(Int)= 0.00061212 Iteration 3 RMS(Cart)= 0.00061612 RMS(Int)= 0.00050103 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00050103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95739 0.00349 0.00000 0.08248 0.08304 4.04043 R2 2.07610 -0.00045 0.00000 0.00040 0.00040 2.07650 R3 2.80675 -0.00366 0.00000 -0.00249 -0.00249 2.80426 R4 2.73504 -0.01424 0.00000 -0.13001 -0.13085 2.60419 R5 2.07536 0.00282 0.00000 -0.00600 -0.00600 2.06937 R6 2.79795 0.00383 0.00000 0.00427 0.00427 2.80222 R7 2.60188 0.04059 0.00000 0.19807 0.19867 2.80055 R8 2.28722 -0.00024 0.00000 -0.00158 -0.00158 2.28565 R9 2.60444 -0.00015 0.00000 0.00104 0.00104 2.60548 R10 2.28587 -0.00076 0.00000 -0.00314 -0.00314 2.28273 R11 2.60306 0.00080 0.00000 0.00361 0.00361 2.60667 R12 2.74726 -0.00010 0.00000 -0.00121 -0.00121 2.74606 R13 2.74703 0.00023 0.00000 -0.00065 -0.00065 2.74639 R14 2.07051 -0.00007 0.00000 -0.00017 -0.00017 2.07034 R15 2.06790 0.00008 0.00000 0.00049 0.00049 2.06839 R16 2.06868 -0.00004 0.00000 -0.00048 -0.00048 2.06819 R17 2.06907 0.00003 0.00000 -0.00004 -0.00004 2.06902 R18 2.06804 0.00003 0.00000 -0.00072 -0.00072 2.06732 R19 2.06917 0.00003 0.00000 0.00002 0.00002 2.06918 R20 2.03089 0.00009 0.00000 0.01303 0.01303 2.04392 R21 2.62144 0.00214 0.00000 0.00768 0.00701 2.62845 R22 2.03677 0.00105 0.00000 -0.01050 -0.01050 2.02627 A1 1.46236 -0.00115 0.00000 0.01274 0.01244 1.47480 A2 2.36618 -0.00653 0.00000 -0.03579 -0.03600 2.33018 A3 1.27970 0.01053 0.00000 0.03767 0.03740 1.31709 A4 1.94122 0.00278 0.00000 -0.00381 -0.00368 1.93754 A5 2.11688 0.00304 0.00000 0.02523 0.02446 2.14135 A6 2.14802 -0.00677 0.00000 -0.02334 -0.02275 2.12527 A7 2.15401 0.00304 0.00000 0.04565 0.04587 2.19987 A8 1.58502 0.00458 0.00000 -0.01787 -0.01989 1.56514 A9 1.33007 -0.00903 0.00000 -0.06369 -0.06273 1.26734 A10 1.95148 -0.00262 0.00000 0.00317 0.00363 1.95511 A11 2.07166 0.00427 0.00000 0.03558 0.03611 2.10777 A12 2.20700 -0.00106 0.00000 -0.02718 -0.02893 2.17807 A13 2.22722 0.00075 0.00000 0.02069 0.02069 2.24791 A14 1.92397 -0.00059 0.00000 -0.02533 -0.02533 1.89864 A15 2.12957 -0.00016 0.00000 0.00446 0.00446 2.13403 A16 2.22500 0.00051 0.00000 -0.00049 -0.00049 2.22451 A17 1.93628 -0.00174 0.00000 -0.00380 -0.00380 1.93248 A18 2.12170 0.00124 0.00000 0.00437 0.00436 2.12606 A19 2.03092 0.00040 0.00000 0.00288 0.00288 2.03380 A20 2.02782 0.00020 0.00000 0.00231 0.00231 2.03014 A21 1.92907 -0.00017 0.00000 -0.00153 -0.00153 1.92754 A22 1.89424 -0.00002 0.00000 0.00043 0.00042 1.89467 A23 1.79212 0.00011 0.00000 0.00208 0.00208 1.79420 A24 1.93010 0.00003 0.00000 -0.00107 -0.00107 1.92903 A25 1.95645 0.00001 0.00000 -0.00063 -0.00062 1.95583 A26 1.95662 0.00004 0.00000 0.00091 0.00091 1.95752 A27 1.78689 0.00011 0.00000 0.00186 0.00186 1.78875 A28 1.90212 -0.00011 0.00000 0.00047 0.00047 1.90258 A29 1.92172 0.00008 0.00000 -0.00170 -0.00170 1.92002 A30 1.95497 -0.00003 0.00000 -0.00159 -0.00159 1.95338 A31 1.95803 -0.00006 0.00000 -0.00089 -0.00089 1.95713 A32 1.93423 0.00002 0.00000 0.00181 0.00182 1.93604 A33 2.19879 -0.00219 0.00000 0.00239 0.00308 2.20186 A34 1.79361 0.00414 0.00000 0.05334 0.05200 1.84561 A35 2.28495 -0.00183 0.00000 -0.05344 -0.05297 2.23198 A36 1.81413 -0.00615 0.00000 -0.03340 -0.03304 1.78109 A37 2.21241 0.00368 0.00000 -0.00741 -0.00746 2.20494 A38 2.25189 0.00237 0.00000 0.04004 0.03972 2.29161 D1 -0.05913 0.00020 0.00000 -0.00477 -0.00465 -0.06378 D2 -2.10181 -0.00103 0.00000 -0.01145 -0.01028 -2.11209 D3 1.95659 -0.00009 0.00000 0.00074 0.00054 1.95714 D4 1.93319 0.00085 0.00000 -0.00883 -0.00887 1.92431 D5 -0.10950 -0.00038 0.00000 -0.01552 -0.01450 -0.12400 D6 -2.33428 0.00056 0.00000 -0.00333 -0.00368 -2.33796 D7 -2.24617 -0.00001 0.00000 -0.01383 -0.01390 -2.26008 D8 1.99433 -0.00124 0.00000 -0.02052 -0.01953 1.97480 D9 -0.23045 -0.00030 0.00000 -0.00833 -0.00871 -0.23916 D10 -1.77286 0.00245 0.00000 -0.09342 -0.09324 -1.86610 D11 1.39072 0.00215 0.00000 -0.09772 -0.09754 1.29319 D12 0.03035 -0.00036 0.00000 -0.10074 -0.10070 -0.07034 D13 -3.08925 -0.00066 0.00000 -0.10504 -0.10500 3.08894 D14 2.76355 -0.00173 0.00000 -0.09884 -0.09906 2.66448 D15 -0.35606 -0.00203 0.00000 -0.10314 -0.10337 -0.45942 D16 -2.80824 0.00236 0.00000 0.00679 0.00655 -2.80169 D17 0.22772 0.00343 0.00000 0.02437 0.02523 0.25295 D18 2.22386 -0.00239 0.00000 -0.02432 -0.02514 2.19872 D19 -1.02337 -0.00132 0.00000 -0.00674 -0.00646 -1.02983 D20 -0.46968 -0.00050 0.00000 -0.01835 -0.01888 -0.48856 D21 2.56628 0.00057 0.00000 -0.00077 -0.00021 2.56607 D22 1.51840 0.00423 0.00000 -0.19787 -0.19862 1.31977 D23 -1.69762 0.00419 0.00000 -0.20072 -0.20149 -1.89911 D24 -0.69456 -0.00069 0.00000 -0.24100 -0.24113 -0.93569 D25 2.37261 -0.00073 0.00000 -0.24386 -0.24400 2.12861 D26 2.79923 -0.00343 0.00000 -0.28623 -0.28532 2.51391 D27 -0.41678 -0.00346 0.00000 -0.28909 -0.28819 -0.70498 D28 0.23744 -0.00075 0.00000 -0.00290 -0.00299 0.23445 D29 -2.80673 0.00022 0.00000 0.00279 0.00235 -2.80437 D30 2.34584 -0.00154 0.00000 0.01935 0.01936 2.36520 D31 -0.69833 -0.00057 0.00000 0.02503 0.02470 -0.67362 D32 -1.16950 0.00005 0.00000 0.06047 0.05990 -1.10961 D33 2.06951 0.00102 0.00000 0.06616 0.06524 2.13476 D34 -3.13839 -0.00031 0.00000 -0.05473 -0.05475 3.09004 D35 -0.06632 -0.00030 0.00000 -0.05648 -0.05646 -0.12278 D36 3.11415 0.00053 0.00000 0.00845 0.00846 3.12261 D37 -0.00696 0.00025 0.00000 0.00451 0.00450 -0.00246 D38 -0.78660 -0.00005 0.00000 -0.00341 -0.00341 -0.79002 D39 1.33282 -0.00013 0.00000 -0.00541 -0.00541 1.32741 D40 -2.87635 -0.00004 0.00000 -0.00313 -0.00313 -2.87947 D41 2.99986 -0.00004 0.00000 0.03785 0.03785 3.03771 D42 -1.21039 -0.00007 0.00000 0.03719 0.03719 -1.17320 D43 0.91459 -0.00006 0.00000 0.03866 0.03866 0.95326 D44 -0.34575 -0.00061 0.00000 -0.01904 -0.01970 -0.36545 D45 2.69536 -0.00153 0.00000 -0.02873 -0.02945 2.66591 D46 2.68269 0.00053 0.00000 0.00526 0.00449 2.68718 D47 -0.55938 -0.00038 0.00000 -0.00443 -0.00526 -0.56464 Item Value Threshold Converged? Maximum Force 0.040587 0.000450 NO RMS Force 0.004800 0.000300 NO Maximum Displacement 0.562361 0.001800 NO RMS Displacement 0.121591 0.001200 NO Predicted change in Energy=-1.241480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063937 -0.725152 0.103221 2 6 0 1.047127 -0.870568 -0.202972 3 1 0 -0.852537 -1.221023 1.060751 4 1 0 1.777108 -1.258862 0.515023 5 6 0 1.121992 0.605042 -0.328998 6 6 0 -1.993051 0.416904 0.289141 7 8 0 1.064394 1.443773 0.540561 8 8 0 -2.538418 0.761497 1.310422 9 8 0 -2.201419 1.075930 -0.904588 10 8 0 1.376882 0.925831 -1.645472 11 6 0 -3.114514 2.205886 -0.871368 12 1 0 -4.016973 1.952004 -0.304442 13 1 0 -2.599886 3.056225 -0.412994 14 1 0 -3.328950 2.375586 -1.931095 15 6 0 1.417612 2.342511 -1.967207 16 1 0 1.737524 2.338389 -3.014299 17 1 0 0.415114 2.763940 -1.848116 18 1 0 2.136338 2.853586 -1.318221 19 6 0 -0.933720 -1.364357 -1.110678 20 1 0 -1.694992 -1.444007 -1.874855 21 6 0 0.394498 -1.770950 -1.182600 22 1 0 0.858278 -2.584439 -1.704973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138105 0.000000 3 H 1.098836 2.308363 0.000000 4 H 2.919925 1.095062 2.685942 0.000000 5 C 2.595094 1.482873 3.027323 2.148415 0.000000 6 C 1.483952 3.338030 2.139850 4.131987 3.181350 7 O 3.070064 2.430907 3.323606 2.795147 1.209512 8 O 2.416930 4.220205 2.614367 4.830970 4.013823 9 O 2.356574 3.851516 3.310292 4.826513 3.405599 10 O 3.426554 2.327357 4.111318 3.098516 1.378760 11 C 3.707516 5.218292 4.537987 6.152603 4.561233 12 H 4.006716 5.798475 4.684602 6.674769 5.312614 13 H 4.113932 5.363256 4.849743 6.216049 4.457324 14 H 4.345492 5.716115 5.293331 6.727892 5.050983 15 C 4.455930 3.684245 5.198161 4.388689 2.406225 16 H 5.191570 4.321760 5.998655 5.039633 3.254876 17 H 4.262519 4.039256 5.093955 4.860287 2.732808 18 H 5.006958 4.037262 5.585277 4.516864 2.657708 19 C 1.378076 2.234170 2.177668 3.162692 2.952205 20 H 2.197219 3.262399 3.062227 4.219156 3.810995 21 C 2.207727 1.481987 2.624907 2.248503 2.627398 22 H 3.228223 2.286707 3.526332 2.744045 3.483625 6 7 8 9 10 6 C 0.000000 7 O 3.235065 0.000000 8 O 1.207967 3.746790 0.000000 9 O 1.379391 3.590167 2.262456 0.000000 10 O 3.918952 2.268183 4.908553 3.657278 0.000000 11 C 2.409339 4.476341 2.679245 1.453150 4.733964 12 H 2.608664 5.176158 2.492231 2.103310 5.651996 13 H 2.797724 4.115364 2.870491 2.078945 4.676780 14 H 3.248154 5.126288 3.706434 2.003534 4.932365 15 C 4.520143 2.687265 5.375186 3.978791 1.453326 16 H 5.340601 3.726993 6.282793 4.643270 1.999768 17 H 3.984433 2.805385 4.765447 3.253593 2.084397 18 H 5.056964 2.567432 5.756730 4.706091 2.097644 19 C 2.500914 3.821603 3.599450 2.757632 3.296945 20 H 2.869618 4.667732 3.965048 2.747357 3.886536 21 C 3.557122 3.708434 4.607650 3.862745 2.907225 22 H 4.595066 4.616427 5.641404 4.837423 3.548870 11 12 13 14 15 11 C 0.000000 12 H 1.095579 0.000000 13 H 1.094543 1.799784 0.000000 14 H 1.094441 1.816259 1.816434 0.000000 15 C 4.664728 5.696665 4.366378 4.746814 0.000000 16 H 5.305844 6.372350 5.108347 5.181107 1.094881 17 H 3.704555 4.762936 3.351899 3.765066 1.093978 18 H 5.309486 6.301098 4.826212 5.520278 1.094965 19 C 4.190438 4.599425 4.775398 4.516346 4.472502 20 H 4.042740 4.403485 4.817465 4.154789 4.902505 21 C 5.312744 5.838888 5.732386 5.622994 4.310792 22 H 6.278948 6.805062 6.741306 6.495064 4.965526 16 17 18 19 20 16 H 0.000000 17 H 1.813793 0.000000 18 H 1.816910 1.803174 0.000000 19 C 4.946681 4.405225 5.221052 0.000000 20 H 5.233261 4.707450 5.784310 1.081594 0.000000 21 C 4.695265 4.583510 4.943555 1.390918 2.225327 22 H 5.169298 5.368616 5.599565 2.247898 2.801542 21 22 21 C 0.000000 22 H 1.072255 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.520051 1.422047 0.176849 2 6 0 -1.598972 1.281980 0.425071 3 1 0 0.467926 2.113489 1.029275 4 1 0 -2.188313 1.760666 1.214183 5 6 0 -1.469007 -0.179848 0.637389 6 6 0 1.634195 0.455974 0.342676 7 8 0 -1.074694 -0.771391 1.615915 8 8 0 2.454537 0.425751 1.228853 9 8 0 1.652710 -0.450808 -0.696614 10 8 0 -1.976858 -0.835349 -0.464149 11 6 0 2.713184 -1.444017 -0.672574 12 1 0 3.673392 -0.972826 -0.435356 13 1 0 2.462860 -2.202819 0.075478 14 1 0 2.692616 -1.845377 -1.690557 15 6 0 -1.870109 -2.284733 -0.457369 16 1 0 -2.427064 -2.567355 -1.356641 17 1 0 -0.814761 -2.564638 -0.525787 18 1 0 -2.323862 -2.689572 0.453214 19 6 0 0.005362 1.729997 -1.063858 20 1 0 0.540180 1.694606 -2.003306 21 6 0 -1.348564 1.975358 -0.860545 22 1 0 -2.045382 2.587664 -1.398369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002020 0.7848107 0.6278806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3900979986 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 0.004026 -0.024572 0.027652 Ang= 4.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.143368151168 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9964 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 -0.006857206 0.013195890 0.030583366 2 6 -0.018148627 -0.025832740 -0.026389740 3 1 0.002917750 0.000988587 0.001206013 4 1 -0.001923864 -0.001821585 -0.003157454 5 6 0.000043219 -0.003033871 -0.002309472 6 6 -0.002094617 0.002703726 0.001986070 7 8 0.000951361 -0.000287037 -0.000603760 8 8 -0.000921918 0.000682904 0.000529895 9 8 0.000116996 -0.000768454 -0.000596709 10 8 -0.001835262 0.000127253 0.000315551 11 6 0.000160560 0.000226672 0.000316363 12 1 0.000002435 -0.000030879 -0.000031523 13 1 0.000133014 0.000036239 0.000068908 14 1 0.000102842 -0.000040872 0.000017785 15 6 0.000834130 0.000152652 -0.000162107 16 1 0.000118565 0.000031608 0.000009271 17 1 -0.000275799 0.000036520 0.000091657 18 1 -0.000063080 0.000061558 -0.000015323 19 6 0.006058097 -0.019135323 -0.034267925 20 1 0.000071872 0.001006648 -0.001351581 21 6 0.020325598 0.030250305 0.032043816 22 1 0.000283935 0.001450199 0.001716899 ------------------------------------------------------------------- Cartesian Forces: Max 0.034267925 RMS 0.010192348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040029150 RMS 0.005537464 Search for a saddle point. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04498 -0.00960 0.00018 0.00037 0.00171 Eigenvalues --- 0.00769 0.00952 0.01329 0.01525 0.01570 Eigenvalues --- 0.01960 0.02502 0.02902 0.03119 0.03445 Eigenvalues --- 0.03662 0.04101 0.04338 0.05032 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07471 0.08233 Eigenvalues --- 0.08386 0.11250 0.11392 0.12404 0.12871 Eigenvalues --- 0.13290 0.14243 0.14296 0.14856 0.14882 Eigenvalues --- 0.16090 0.17021 0.21273 0.21586 0.22361 Eigenvalues --- 0.24270 0.25151 0.25874 0.25880 0.26276 Eigenvalues --- 0.26298 0.27027 0.27684 0.27704 0.28422 Eigenvalues --- 0.32167 0.35550 0.36342 0.37902 0.38417 Eigenvalues --- 0.50132 0.50624 0.58971 0.91962 0.92338 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64169 -0.27558 -0.24719 -0.23679 -0.20462 D30 D27 A7 A2 A3 1 -0.15744 0.15152 -0.15088 -0.14664 0.14372 RFO step: Lambda0=5.258466953D-04 Lambda=-1.32055686D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17036279 RMS(Int)= 0.01505611 Iteration 2 RMS(Cart)= 0.03387773 RMS(Int)= 0.00063985 Iteration 3 RMS(Cart)= 0.00081492 RMS(Int)= 0.00051721 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00051721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04043 0.00118 0.00000 -0.10665 -0.10818 3.93225 R2 2.07650 0.00117 0.00000 -0.00923 -0.00923 2.06727 R3 2.80426 0.00401 0.00000 0.00252 0.00252 2.80679 R4 2.60419 0.02884 0.00000 0.17226 0.17239 2.77657 R5 2.06937 -0.00271 0.00000 -0.00338 -0.00338 2.06599 R6 2.80222 -0.00268 0.00000 0.00656 0.00656 2.80878 R7 2.80055 -0.04003 0.00000 -0.11813 -0.11759 2.68296 R8 2.28565 -0.00068 0.00000 -0.00288 -0.00288 2.28276 R9 2.60548 -0.00036 0.00000 -0.00189 -0.00189 2.60359 R10 2.28273 0.00106 0.00000 -0.00117 -0.00117 2.28155 R11 2.60667 -0.00016 0.00000 0.00252 0.00252 2.60919 R12 2.74606 -0.00009 0.00000 -0.00029 -0.00029 2.74577 R13 2.74639 0.00031 0.00000 0.00121 0.00121 2.74760 R14 2.07034 -0.00001 0.00000 -0.00022 -0.00022 2.07012 R15 2.06839 0.00012 0.00000 0.00103 0.00103 2.06942 R16 2.06819 -0.00004 0.00000 -0.00058 -0.00058 2.06762 R17 2.06902 0.00003 0.00000 -0.00013 -0.00013 2.06890 R18 2.06732 0.00028 0.00000 0.00142 0.00142 2.06874 R19 2.06918 -0.00002 0.00000 -0.00060 -0.00060 2.06858 R20 2.04392 0.00083 0.00000 -0.01624 -0.01624 2.02767 R21 2.62845 -0.00170 0.00000 -0.01548 -0.01387 2.61458 R22 2.02627 -0.00181 0.00000 0.00499 0.00499 2.03126 A1 1.47480 0.00090 0.00000 0.02193 0.02258 1.49738 A2 2.33018 0.00578 0.00000 -0.03554 -0.03507 2.29511 A3 1.31709 -0.01058 0.00000 -0.00075 -0.00244 1.31465 A4 1.93754 -0.00228 0.00000 0.00771 0.00775 1.94529 A5 2.14135 -0.00205 0.00000 -0.00093 -0.00169 2.13966 A6 2.12527 0.00598 0.00000 -0.00178 -0.00103 2.12424 A7 2.19987 -0.00306 0.00000 -0.02014 -0.02035 2.17953 A8 1.56514 -0.00309 0.00000 0.02598 0.02767 1.59281 A9 1.26734 0.00839 0.00000 0.04257 0.04300 1.31034 A10 1.95511 0.00324 0.00000 0.01846 0.01767 1.97277 A11 2.10777 -0.00405 0.00000 -0.01158 -0.01131 2.09646 A12 2.17807 -0.00019 0.00000 -0.02844 -0.03089 2.14717 A13 2.24791 0.00010 0.00000 0.02011 0.02011 2.26801 A14 1.89864 0.00043 0.00000 -0.02139 -0.02139 1.87726 A15 2.13403 -0.00054 0.00000 0.00095 0.00095 2.13497 A16 2.22451 0.00148 0.00000 0.02156 0.02153 2.24604 A17 1.93248 -0.00143 0.00000 -0.02375 -0.02379 1.90869 A18 2.12606 -0.00004 0.00000 0.00243 0.00240 2.12846 A19 2.03380 -0.00065 0.00000 -0.00097 -0.00097 2.03284 A20 2.03014 0.00026 0.00000 0.00267 0.00267 2.03281 A21 1.92754 0.00002 0.00000 -0.00073 -0.00073 1.92681 A22 1.89467 -0.00014 0.00000 -0.00153 -0.00154 1.89313 A23 1.79420 -0.00012 0.00000 0.00101 0.00101 1.79521 A24 1.92903 0.00008 0.00000 0.00037 0.00037 1.92940 A25 1.95583 0.00007 0.00000 0.00010 0.00010 1.95593 A26 1.95752 0.00006 0.00000 0.00071 0.00071 1.95823 A27 1.78875 0.00007 0.00000 0.00066 0.00066 1.78941 A28 1.90258 -0.00016 0.00000 -0.00097 -0.00097 1.90161 A29 1.92002 0.00011 0.00000 -0.00086 -0.00086 1.91915 A30 1.95338 0.00009 0.00000 0.00093 0.00093 1.95430 A31 1.95713 -0.00006 0.00000 -0.00073 -0.00073 1.95640 A32 1.93604 -0.00004 0.00000 0.00087 0.00087 1.93691 A33 2.20186 0.00484 0.00000 0.01664 0.01646 2.21832 A34 1.84561 -0.00901 0.00000 -0.08955 -0.08904 1.75657 A35 2.23198 0.00404 0.00000 0.07216 0.07185 2.30383 A36 1.78109 0.01134 0.00000 0.04868 0.04960 1.83069 A37 2.20494 -0.00702 0.00000 -0.02029 -0.02068 2.18426 A38 2.29161 -0.00415 0.00000 -0.02830 -0.02880 2.26281 D1 -0.06378 0.00030 0.00000 -0.02037 -0.02023 -0.08401 D2 -2.11209 -0.00022 0.00000 -0.05796 -0.05752 -2.16961 D3 1.95714 0.00079 0.00000 -0.00681 -0.00667 1.95047 D4 1.92431 -0.00021 0.00000 0.00116 0.00106 1.92537 D5 -0.12400 -0.00073 0.00000 -0.03643 -0.03623 -0.16023 D6 -2.33796 0.00028 0.00000 0.01472 0.01462 -2.32334 D7 -2.26008 -0.00038 0.00000 -0.01106 -0.01053 -2.27061 D8 1.97480 -0.00090 0.00000 -0.04865 -0.04782 1.92698 D9 -0.23916 0.00011 0.00000 0.00250 0.00303 -0.23613 D10 -1.86610 -0.00272 0.00000 -0.18657 -0.18689 -2.05298 D11 1.29319 -0.00301 0.00000 -0.20192 -0.20228 1.09090 D12 -0.07034 -0.00025 0.00000 -0.16704 -0.16690 -0.23725 D13 3.08894 -0.00055 0.00000 -0.18238 -0.18230 2.90664 D14 2.66448 0.00306 0.00000 -0.15488 -0.15463 2.50986 D15 -0.45942 0.00276 0.00000 -0.17022 -0.17002 -0.62945 D16 -2.80169 -0.00219 0.00000 -0.00941 -0.00972 -2.81141 D17 0.25295 -0.00362 0.00000 -0.01511 -0.01468 0.23827 D18 2.19872 0.00362 0.00000 -0.03722 -0.03736 2.16136 D19 -1.02983 0.00218 0.00000 -0.04293 -0.04232 -1.07214 D20 -0.48856 -0.00035 0.00000 -0.05274 -0.05318 -0.54175 D21 2.56607 -0.00178 0.00000 -0.05845 -0.05814 2.50793 D22 1.31977 -0.00339 0.00000 -0.25054 -0.24969 1.07009 D23 -1.89911 -0.00342 0.00000 -0.25570 -0.25486 -2.15397 D24 -0.93569 0.00062 0.00000 -0.24727 -0.24769 -1.18338 D25 2.12861 0.00058 0.00000 -0.25242 -0.25286 1.87575 D26 2.51391 0.00484 0.00000 -0.16988 -0.17029 2.34362 D27 -0.70498 0.00480 0.00000 -0.17504 -0.17546 -0.88044 D28 0.23445 0.00261 0.00000 0.01719 0.01687 0.25132 D29 -2.80437 0.00111 0.00000 0.01740 0.01682 -2.78755 D30 2.36520 0.00329 0.00000 0.01526 0.01498 2.38018 D31 -0.67362 0.00179 0.00000 0.01547 0.01494 -0.65868 D32 -1.10961 -0.00002 0.00000 -0.06396 -0.06329 -1.17289 D33 2.13476 -0.00152 0.00000 -0.06375 -0.06333 2.07143 D34 3.09004 0.00056 0.00000 -0.01660 -0.01664 3.07341 D35 -0.12278 0.00056 0.00000 -0.02024 -0.02020 -0.14299 D36 3.12261 0.00077 0.00000 0.04756 0.04748 -3.11310 D37 -0.00246 0.00047 0.00000 0.03298 0.03306 0.03061 D38 -0.79002 -0.00006 0.00000 -0.01386 -0.01386 -0.80388 D39 1.32741 -0.00003 0.00000 -0.01484 -0.01484 1.31258 D40 -2.87947 -0.00009 0.00000 -0.01420 -0.01420 -2.89367 D41 3.03771 -0.00010 0.00000 0.03408 0.03408 3.07179 D42 -1.17320 -0.00003 0.00000 0.03505 0.03505 -1.13815 D43 0.95326 -0.00011 0.00000 0.03497 0.03497 0.98823 D44 -0.36545 -0.00010 0.00000 0.01243 0.01186 -0.35359 D45 2.66591 0.00135 0.00000 0.01330 0.01298 2.67889 D46 2.68718 -0.00153 0.00000 0.00267 0.00215 2.68934 D47 -0.56464 -0.00008 0.00000 0.00354 0.00327 -0.56137 Item Value Threshold Converged? Maximum Force 0.040029 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.789539 0.001800 NO RMS Displacement 0.181362 0.001200 NO Predicted change in Energy=-1.030170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102167 -0.796683 0.148961 2 6 0 0.948069 -0.796535 -0.206720 3 1 0 -0.856742 -1.290054 1.093992 4 1 0 1.706126 -1.133529 0.505341 5 6 0 0.947384 0.676995 -0.401453 6 6 0 -2.066110 0.315140 0.350809 7 8 0 0.646588 1.560573 0.365386 8 8 0 -2.737230 0.565011 1.322841 9 8 0 -2.114714 1.091545 -0.789906 10 8 0 1.474239 0.931667 -1.648763 11 6 0 -2.988478 2.251676 -0.747046 12 1 0 -3.961955 1.981055 -0.323795 13 1 0 -2.507430 3.026046 -0.140279 14 1 0 -3.063633 2.538928 -1.800124 15 6 0 1.483101 2.321040 -2.077233 16 1 0 2.004259 2.269693 -3.038677 17 1 0 0.449932 2.665215 -2.189210 18 1 0 2.023325 2.933434 -1.348274 19 6 0 -0.950198 -1.460242 -1.153126 20 1 0 -1.708043 -1.602992 -1.899197 21 6 0 0.411890 -1.703086 -1.158773 22 1 0 0.970256 -2.467150 -1.668514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.080859 0.000000 3 H 1.093953 2.278762 0.000000 4 H 2.850787 1.093274 2.634256 0.000000 5 C 2.583668 1.486342 3.059495 2.162397 0.000000 6 C 1.485287 3.260665 2.142787 4.043796 3.126977 7 O 2.943066 2.444209 3.304079 2.898343 1.207987 8 O 2.430151 4.216016 2.651390 4.826671 4.069657 9 O 2.339258 3.644941 3.286880 4.607325 3.114353 10 O 3.585648 2.311499 4.229920 2.993154 1.377758 11 C 3.695063 5.007989 4.525215 5.921773 4.253242 12 H 4.014687 5.642433 4.727856 6.520372 5.080179 13 H 4.083096 5.153350 4.782981 5.955917 4.185928 14 H 4.332733 5.455089 5.282743 6.446139 4.638031 15 C 4.621660 3.674827 5.345234 4.318967 2.407928 16 H 5.404959 4.305493 6.159227 4.922485 3.257088 17 H 4.456544 4.020214 5.303863 4.823804 2.719660 18 H 5.091579 4.046232 5.665448 4.480702 2.673132 19 C 1.469298 2.222523 2.255491 3.148542 2.955268 20 H 2.283018 3.251120 3.127591 4.202232 3.806950 21 C 2.196385 1.419763 2.618201 2.183740 2.554422 22 H 3.223138 2.219975 3.514957 2.654374 3.389928 6 7 8 9 10 6 C 0.000000 7 O 2.984970 0.000000 8 O 1.207345 3.654871 0.000000 9 O 1.380724 3.029766 2.264611 0.000000 10 O 4.112477 2.266568 5.167334 3.693749 0.000000 11 C 2.409611 3.863786 2.681865 1.452999 4.740397 12 H 2.612392 4.678723 2.493300 2.102567 5.692888 13 H 2.790151 3.514419 2.872319 2.078109 4.745065 14 H 3.250661 4.405945 3.708881 2.003972 4.816480 15 C 4.745094 2.691552 5.696958 4.014118 1.453968 16 H 5.645954 3.732796 6.664120 4.838486 2.000773 17 H 4.278436 2.790138 5.186844 3.318418 2.084820 18 H 5.144495 2.591676 5.950391 4.563737 2.097346 19 C 2.580516 3.739108 3.664088 2.828364 3.441625 20 H 2.978250 4.547612 4.017585 2.942183 4.076044 21 C 3.534482 3.609656 4.606477 3.785467 2.882811 22 H 4.586755 4.523723 5.646916 4.790961 3.436036 11 12 13 14 15 11 C 0.000000 12 H 1.095461 0.000000 13 H 1.095091 1.800369 0.000000 14 H 1.094136 1.815972 1.817067 0.000000 15 C 4.665750 5.730512 4.491454 4.560378 0.000000 16 H 5.493571 6.561220 5.415544 5.223986 1.094814 17 H 3.751468 4.838657 3.615841 3.537297 1.094730 18 H 5.093569 6.146557 4.689943 5.122201 1.094646 19 C 4.254154 4.647687 4.855678 4.569308 4.590535 20 H 4.222018 4.517456 5.016055 4.359237 5.060941 21 C 5.231842 5.779326 5.650173 5.521347 4.264347 22 H 6.228002 6.776541 6.678698 6.430427 4.832890 16 17 18 19 20 16 H 0.000000 17 H 1.814928 0.000000 18 H 1.816143 1.804073 0.000000 19 C 5.118255 4.478083 5.308890 0.000000 20 H 5.484277 4.791509 5.899643 1.072999 0.000000 21 C 4.674682 4.488352 4.912225 1.383579 2.247746 22 H 5.038272 5.184885 5.511607 2.228819 2.823698 21 22 21 C 0.000000 22 H 1.074896 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.691210 1.429097 0.168434 2 6 0 -1.355221 1.367417 0.540312 3 1 0 0.744196 2.111088 1.022139 4 1 0 -1.851837 1.850937 1.385788 5 6 0 -1.323069 -0.114178 0.654564 6 6 0 1.737863 0.378167 0.246800 7 8 0 -0.725860 -0.819340 1.432587 8 8 0 2.710291 0.333280 0.960979 9 8 0 1.452954 -0.620326 -0.663275 10 8 0 -2.218851 -0.621221 -0.261242 11 6 0 2.364822 -1.751234 -0.690641 12 1 0 3.403825 -1.404107 -0.687366 13 1 0 2.166299 -2.378201 0.184988 14 1 0 2.102105 -2.253248 -1.626641 15 6 0 -2.279368 -2.069448 -0.375256 16 1 0 -3.094253 -2.217405 -1.091278 17 1 0 -1.322939 -2.435988 -0.761681 18 1 0 -2.503278 -2.512058 0.600557 19 6 0 0.069328 1.806026 -1.108291 20 1 0 0.522906 1.784464 -2.080468 21 6 0 -1.229022 2.050925 -0.697677 22 1 0 -1.974552 2.694734 -1.127904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414388 0.8084327 0.6178626 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1350550510 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997954 -0.002281 -0.041095 0.048936 Ang= -7.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.145354743960 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9963 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 0.010872623 -0.011582455 -0.021798987 2 6 -0.012906927 0.008995431 0.011027486 3 1 -0.002026137 -0.003857260 -0.001272453 4 1 -0.000589965 0.000290512 0.001635512 5 6 0.005578965 0.002103198 -0.001226396 6 6 0.002971297 0.002953133 -0.004113039 7 8 0.002008610 0.000153478 0.000495651 8 8 -0.000318559 -0.001266373 0.000360731 9 8 -0.002299610 -0.001177093 0.000048805 10 8 -0.002101118 0.001512326 -0.001361770 11 6 -0.000153148 0.000154719 0.000084783 12 1 0.000044749 -0.000023348 -0.000070939 13 1 0.000262655 0.000021206 -0.000029057 14 1 0.000109326 0.000022103 0.000092460 15 6 0.000623956 -0.000053796 0.000071755 16 1 0.000078036 0.000015053 0.000021444 17 1 0.000118063 0.000094276 0.000080272 18 1 -0.000103084 -0.000012638 0.000053788 19 6 0.005769527 0.010920635 0.027759837 20 1 0.000297161 -0.000593821 0.001999100 21 6 -0.008465620 -0.008120137 -0.012177576 22 1 0.000229202 -0.000549149 -0.001681409 ------------------------------------------------------------------- Cartesian Forces: Max 0.027759837 RMS 0.006068483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024385716 RMS 0.003332309 Search for a saddle point. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04893 0.00017 0.00029 0.00078 0.00210 Eigenvalues --- 0.00782 0.00983 0.01333 0.01533 0.01581 Eigenvalues --- 0.01969 0.02499 0.02939 0.03149 0.03451 Eigenvalues --- 0.03668 0.04130 0.04364 0.05078 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07602 0.08259 Eigenvalues --- 0.08396 0.11256 0.11395 0.12411 0.13011 Eigenvalues --- 0.13287 0.14243 0.14296 0.14856 0.14882 Eigenvalues --- 0.16092 0.17020 0.21280 0.21586 0.23028 Eigenvalues --- 0.24324 0.25594 0.25874 0.25881 0.26276 Eigenvalues --- 0.26304 0.27114 0.27684 0.27704 0.28702 Eigenvalues --- 0.32620 0.35729 0.36654 0.38030 0.39058 Eigenvalues --- 0.50132 0.50633 0.59221 0.91963 0.92338 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64534 -0.28147 -0.24174 -0.24015 -0.20590 D22 A2 D30 A7 D23 1 -0.15232 -0.15037 -0.14851 -0.14428 -0.13897 RFO step: Lambda0=1.441785639D-03 Lambda=-5.13697172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09131889 RMS(Int)= 0.00561858 Iteration 2 RMS(Cart)= 0.00632193 RMS(Int)= 0.00017721 Iteration 3 RMS(Cart)= 0.00005059 RMS(Int)= 0.00017600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93225 -0.00847 0.00000 0.06863 0.06811 4.00036 R2 2.06727 0.00019 0.00000 0.00603 0.00603 2.07330 R3 2.80679 -0.00038 0.00000 0.00258 0.00258 2.80936 R4 2.77657 -0.02439 0.00000 -0.08521 -0.08511 2.69147 R5 2.06599 0.00057 0.00000 0.00508 0.00508 2.07107 R6 2.80878 0.00402 0.00000 0.00111 0.00111 2.80989 R7 2.68296 0.00990 0.00000 0.00782 0.00802 2.69098 R8 2.28276 -0.00007 0.00000 0.00165 0.00165 2.28442 R9 2.60359 0.00079 0.00000 0.00012 0.00012 2.60371 R10 2.28155 0.00021 0.00000 0.00132 0.00132 2.28288 R11 2.60919 -0.00060 0.00000 -0.00380 -0.00380 2.60539 R12 2.74577 -0.00002 0.00000 0.00096 0.00096 2.74673 R13 2.74760 -0.00002 0.00000 -0.00057 -0.00057 2.74703 R14 2.07012 -0.00006 0.00000 -0.00003 -0.00003 2.07009 R15 2.06942 0.00011 0.00000 -0.00004 -0.00004 2.06938 R16 2.06762 -0.00009 0.00000 0.00006 0.00006 2.06768 R17 2.06890 0.00002 0.00000 0.00015 0.00015 2.06905 R18 2.06874 -0.00009 0.00000 -0.00068 -0.00068 2.06806 R19 2.06858 -0.00002 0.00000 0.00002 0.00002 2.06860 R20 2.02767 -0.00152 0.00000 0.00715 0.00715 2.03483 R21 2.61458 -0.00762 0.00000 0.00219 0.00269 2.61727 R22 2.03126 0.00131 0.00000 0.00219 0.00219 2.03345 A1 1.49738 -0.00026 0.00000 -0.02424 -0.02414 1.47324 A2 2.29511 -0.00239 0.00000 0.02894 0.02898 2.32408 A3 1.31465 0.00385 0.00000 -0.01378 -0.01421 1.30044 A4 1.94529 0.00220 0.00000 0.01024 0.01031 1.95560 A5 2.13966 -0.00070 0.00000 -0.00876 -0.00927 2.13039 A6 2.12424 -0.00233 0.00000 0.00132 0.00175 2.12599 A7 2.17953 0.00069 0.00000 0.02444 0.02458 2.20411 A8 1.59281 0.00607 0.00000 0.01886 0.01887 1.61168 A9 1.31034 -0.00467 0.00000 -0.01972 -0.01984 1.29050 A10 1.97277 -0.00393 0.00000 -0.01759 -0.01796 1.95481 A11 2.09646 0.00118 0.00000 -0.01282 -0.01230 2.08416 A12 2.14717 0.00242 0.00000 0.02581 0.02570 2.17287 A13 2.26801 -0.00108 0.00000 -0.01232 -0.01232 2.25569 A14 1.87726 0.00244 0.00000 0.01613 0.01613 1.89339 A15 2.13497 -0.00139 0.00000 -0.00406 -0.00406 2.13091 A16 2.24604 -0.00227 0.00000 -0.01712 -0.01717 2.22887 A17 1.90869 0.00214 0.00000 0.01579 0.01574 1.92443 A18 2.12846 0.00013 0.00000 0.00129 0.00124 2.12970 A19 2.03284 0.00015 0.00000 -0.00063 -0.00063 2.03220 A20 2.03281 0.00018 0.00000 -0.00028 -0.00028 2.03253 A21 1.92681 0.00007 0.00000 0.00005 0.00005 1.92686 A22 1.89313 -0.00030 0.00000 -0.00085 -0.00085 1.89229 A23 1.79521 -0.00004 0.00000 -0.00117 -0.00117 1.79404 A24 1.92940 0.00020 0.00000 0.00187 0.00187 1.93128 A25 1.95593 0.00008 0.00000 0.00070 0.00070 1.95663 A26 1.95823 -0.00005 0.00000 -0.00089 -0.00089 1.95734 A27 1.78941 0.00004 0.00000 -0.00103 -0.00103 1.78838 A28 1.90161 0.00016 0.00000 0.00259 0.00259 1.90421 A29 1.91915 -0.00011 0.00000 -0.00052 -0.00052 1.91863 A30 1.95430 0.00006 0.00000 0.00021 0.00021 1.95451 A31 1.95640 0.00001 0.00000 0.00069 0.00069 1.95709 A32 1.93691 -0.00014 0.00000 -0.00177 -0.00177 1.93515 A33 2.21832 -0.00379 0.00000 -0.01081 -0.01084 2.20749 A34 1.75657 0.00628 0.00000 0.04280 0.04293 1.79950 A35 2.30383 -0.00237 0.00000 -0.03212 -0.03219 2.27164 A36 1.83069 -0.00563 0.00000 -0.01610 -0.01579 1.81490 A37 2.18426 0.00375 0.00000 0.01287 0.01268 2.19694 A38 2.26281 0.00171 0.00000 0.00139 0.00112 2.26393 D1 -0.08401 -0.00042 0.00000 0.01790 0.01830 -0.06572 D2 -2.16961 -0.00059 0.00000 0.01498 0.01503 -2.15458 D3 1.95047 -0.00197 0.00000 -0.00925 -0.00902 1.94145 D4 1.92537 0.00157 0.00000 0.01881 0.01899 1.94436 D5 -0.16023 0.00141 0.00000 0.01589 0.01572 -0.14451 D6 -2.32334 0.00003 0.00000 -0.00834 -0.00833 -2.33167 D7 -2.27061 0.00128 0.00000 0.01444 0.01463 -2.25598 D8 1.92698 0.00112 0.00000 0.01152 0.01136 1.93834 D9 -0.23613 -0.00026 0.00000 -0.01271 -0.01269 -0.24882 D10 -2.05298 0.00035 0.00000 0.03413 0.03399 -2.01900 D11 1.09090 0.00172 0.00000 0.05295 0.05275 1.14365 D12 -0.23725 0.00070 0.00000 0.02686 0.02700 -0.21025 D13 2.90664 0.00207 0.00000 0.04568 0.04576 2.95240 D14 2.50986 -0.00144 0.00000 0.03205 0.03214 2.54199 D15 -0.62945 -0.00007 0.00000 0.05087 0.05089 -0.57855 D16 -2.81141 0.00055 0.00000 0.01656 0.01652 -2.79488 D17 0.23827 0.00185 0.00000 0.01401 0.01422 0.25249 D18 2.16136 -0.00225 0.00000 0.05347 0.05336 2.21472 D19 -1.07214 -0.00094 0.00000 0.05091 0.05106 -1.02109 D20 -0.54175 -0.00045 0.00000 0.04311 0.04299 -0.49875 D21 2.50793 0.00086 0.00000 0.04055 0.04069 2.54862 D22 1.07009 0.00298 0.00000 0.15280 0.15275 1.22284 D23 -2.15397 0.00254 0.00000 0.14953 0.14949 -2.00448 D24 -1.18338 0.00023 0.00000 0.12062 0.12074 -1.06264 D25 1.87575 -0.00021 0.00000 0.11736 0.11748 1.99323 D26 2.34362 0.00102 0.00000 0.13717 0.13710 2.48072 D27 -0.88044 0.00058 0.00000 0.13391 0.13384 -0.74660 D28 0.25132 -0.00135 0.00000 0.00344 0.00291 0.25423 D29 -2.78755 0.00025 0.00000 0.02102 0.02054 -2.76700 D30 2.38018 -0.00292 0.00000 0.02089 0.02086 2.40104 D31 -0.65868 -0.00132 0.00000 0.03847 0.03849 -0.62019 D32 -1.17289 -0.00479 0.00000 0.00307 0.00306 -1.16983 D33 2.07143 -0.00319 0.00000 0.02065 0.02070 2.09213 D34 3.07341 0.00119 0.00000 0.04575 0.04575 3.11916 D35 -0.14299 0.00079 0.00000 0.04220 0.04220 -0.10079 D36 -3.11310 -0.00008 0.00000 0.01014 0.01005 -3.10305 D37 0.03061 0.00118 0.00000 0.02749 0.02758 0.05819 D38 -0.80388 -0.00001 0.00000 -0.00582 -0.00582 -0.80970 D39 1.31258 0.00009 0.00000 -0.00402 -0.00402 1.30856 D40 -2.89367 -0.00012 0.00000 -0.00601 -0.00601 -2.89968 D41 3.07179 -0.00012 0.00000 -0.00429 -0.00429 3.06751 D42 -1.13815 0.00004 0.00000 -0.00344 -0.00344 -1.14158 D43 0.98823 -0.00010 0.00000 -0.00429 -0.00429 0.98393 D44 -0.35359 -0.00048 0.00000 -0.02374 -0.02415 -0.37774 D45 2.67889 -0.00204 0.00000 -0.04156 -0.04185 2.63704 D46 2.68934 0.00085 0.00000 -0.02443 -0.02462 2.66472 D47 -0.56137 -0.00071 0.00000 -0.04225 -0.04232 -0.60369 Item Value Threshold Converged? Maximum Force 0.024386 0.000450 NO RMS Force 0.003332 0.000300 NO Maximum Displacement 0.477283 0.001800 NO RMS Displacement 0.093078 0.001200 NO Predicted change in Energy=-2.179512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108755 -0.770241 0.131676 2 6 0 0.981458 -0.811169 -0.200890 3 1 0 -0.859684 -1.266495 1.077943 4 1 0 1.742898 -1.170949 0.500466 5 6 0 1.043089 0.663419 -0.381865 6 6 0 -2.086975 0.333142 0.320780 7 8 0 0.899155 1.541043 0.436918 8 8 0 -2.743419 0.577963 1.304914 9 8 0 -2.190664 1.082104 -0.832108 10 8 0 1.415230 0.928804 -1.681665 11 6 0 -3.078558 2.231683 -0.779308 12 1 0 -4.032911 1.956182 -0.317452 13 1 0 -2.585861 3.023353 -0.205126 14 1 0 -3.193332 2.497784 -1.834400 15 6 0 1.501463 2.330453 -2.057277 16 1 0 1.881653 2.277403 -3.082671 17 1 0 0.502494 2.775163 -2.013213 18 1 0 2.191495 2.854285 -1.388153 19 6 0 -0.936448 -1.413196 -1.127467 20 1 0 -1.682458 -1.527038 -1.895565 21 6 0 0.414881 -1.716347 -1.142930 22 1 0 0.933716 -2.519603 -1.636368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116899 0.000000 3 H 1.097144 2.287474 0.000000 4 H 2.903188 1.095962 2.667591 0.000000 5 C 2.636197 1.486930 3.078336 2.152475 0.000000 6 C 1.486650 3.316152 2.153689 4.118556 3.224917 7 O 3.076834 2.438540 3.374418 2.840923 1.208862 8 O 2.422038 4.251099 2.646130 4.881893 4.146103 9 O 2.351721 3.747703 3.306920 4.724925 3.291682 10 O 3.541957 2.325588 4.196428 3.045985 1.377824 11 C 3.704263 5.106588 4.539828 6.038391 4.427797 12 H 4.023157 5.728500 4.733091 6.618755 5.238431 13 H 4.084927 5.237303 4.798828 6.068623 4.332413 14 H 4.346367 5.571929 5.300703 6.578569 4.839629 15 C 4.606414 3.685969 5.323781 4.342828 2.407512 16 H 5.344408 4.319061 6.114315 4.974862 3.256146 17 H 4.445960 4.046690 5.267425 4.840349 2.722682 18 H 5.132125 4.038482 5.689652 4.468851 2.670458 19 C 1.424262 2.213446 2.211617 3.144478 2.964257 20 H 2.238657 3.237412 3.096222 4.195334 3.810248 21 C 2.200274 1.424007 2.599839 2.182164 2.576267 22 H 3.218375 2.231955 3.486266 2.653244 3.423064 6 7 8 9 10 6 C 0.000000 7 O 3.223273 0.000000 8 O 1.208046 3.866431 0.000000 9 O 1.378712 3.371652 2.264190 0.000000 10 O 4.077995 2.264854 5.131969 3.707792 0.000000 11 C 2.407881 4.216443 2.681620 1.453505 4.765068 12 H 2.613096 5.006665 2.488845 2.103036 5.709539 13 H 2.786162 3.841198 2.878363 2.077915 4.751424 14 H 3.248770 4.777310 3.707212 2.003517 4.870715 15 C 4.745660 2.684576 5.691623 4.085488 1.453664 16 H 5.577960 3.727604 6.597749 4.803909 1.999772 17 H 4.256329 2.771919 5.135523 3.393310 2.086157 18 H 5.251849 2.593382 6.065280 4.759530 2.096714 19 C 2.543782 3.813695 3.625788 2.808348 3.364891 20 H 2.921658 4.638785 3.974887 2.863012 3.958862 21 C 3.549949 3.652538 4.607674 3.836249 2.878846 22 H 4.592729 4.559447 5.636256 4.835378 3.482158 11 12 13 14 15 11 C 0.000000 12 H 1.095446 0.000000 13 H 1.095068 1.801506 0.000000 14 H 1.094167 1.816414 1.816529 0.000000 15 C 4.756002 5.813465 4.540572 4.703060 0.000000 16 H 5.469119 6.536948 5.366134 5.230891 1.094893 17 H 3.826463 4.910828 3.587299 3.710531 1.094371 18 H 5.341515 6.379359 4.924557 5.415033 1.094655 19 C 4.242051 4.647249 4.822265 4.570453 4.563207 20 H 4.162104 4.488641 4.937588 4.299496 5.004372 21 C 5.284248 5.826812 5.687590 5.590727 4.288738 22 H 6.277549 6.814660 6.720137 6.499686 4.901280 16 17 18 19 20 16 H 0.000000 17 H 1.814824 0.000000 18 H 1.816641 1.802688 0.000000 19 C 5.038357 4.516353 5.297487 0.000000 20 H 5.346577 4.826674 5.870346 1.076785 0.000000 21 C 4.675901 4.575885 4.909904 1.385001 2.236320 22 H 5.099181 5.325646 5.524698 2.231732 2.810113 21 22 21 C 0.000000 22 H 1.076054 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.681253 1.410708 0.162893 2 6 0 -1.410498 1.372441 0.485966 3 1 0 0.691558 2.105290 1.012113 4 1 0 -1.951391 1.878347 1.293819 5 6 0 -1.419700 -0.105434 0.649561 6 6 0 1.746229 0.379248 0.272638 7 8 0 -0.976936 -0.777768 1.551378 8 8 0 2.681782 0.361614 1.036709 9 8 0 1.553639 -0.608074 -0.670205 10 8 0 -2.142974 -0.655087 -0.386370 11 6 0 2.495222 -1.715172 -0.649482 12 1 0 3.522098 -1.341709 -0.571677 13 1 0 2.252993 -2.359533 0.202163 14 1 0 2.308478 -2.209967 -1.607348 15 6 0 -2.238759 -2.105377 -0.411325 16 1 0 -2.910195 -2.283372 -1.257660 17 1 0 -1.243491 -2.527154 -0.582194 18 1 0 -2.659307 -2.467830 0.532092 19 6 0 0.096611 1.755904 -1.089128 20 1 0 0.569688 1.696724 -2.054613 21 6 0 -1.215612 2.045429 -0.753753 22 1 0 -1.913003 2.717233 -1.223023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238347 0.7776363 0.6081868 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7654229273 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.005582 0.018550 -0.005055 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147655554233 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9963 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 -0.000114437 -0.001465345 -0.003657268 2 6 -0.000066672 0.000376415 -0.001385039 3 1 -0.000067134 0.000452247 -0.000082935 4 1 -0.000746322 0.000422917 0.000914793 5 6 -0.000118157 -0.001035879 0.000922830 6 6 0.000547024 -0.000744540 -0.000627905 7 8 0.000709134 -0.000535856 0.000022519 8 8 -0.000060245 0.000543851 0.000434917 9 8 0.000206253 -0.000471795 0.000175880 10 8 -0.001499985 -0.000263134 -0.000654751 11 6 -0.000019696 0.000009123 0.000141869 12 1 -0.000027675 0.000004277 -0.000028070 13 1 -0.000006707 0.000019186 -0.000033872 14 1 0.000022316 0.000000899 -0.000022428 15 6 0.000342872 0.000069339 0.000099512 16 1 0.000065061 -0.000019331 0.000019271 17 1 -0.000080713 0.000033530 0.000031825 18 1 -0.000030000 0.000024479 0.000036243 19 6 -0.003367035 0.002574591 0.003741419 20 1 0.000072941 0.000096855 0.000146724 21 6 0.004151907 -0.000163851 -0.000143548 22 1 0.000087270 0.000072022 -0.000051986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151907 RMS 0.001075718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003597414 RMS 0.000590234 Search for a saddle point. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05021 -0.00033 0.00019 0.00034 0.00192 Eigenvalues --- 0.00824 0.00983 0.01333 0.01521 0.01565 Eigenvalues --- 0.02037 0.02571 0.02976 0.03149 0.03451 Eigenvalues --- 0.03665 0.04227 0.04361 0.05076 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07685 0.08247 Eigenvalues --- 0.08374 0.11266 0.11395 0.12445 0.12989 Eigenvalues --- 0.13290 0.14244 0.14296 0.14856 0.14881 Eigenvalues --- 0.16087 0.17021 0.21280 0.21586 0.22872 Eigenvalues --- 0.24328 0.25540 0.25874 0.25881 0.26276 Eigenvalues --- 0.26304 0.27118 0.27685 0.27704 0.28604 Eigenvalues --- 0.32631 0.35737 0.36646 0.38045 0.39049 Eigenvalues --- 0.50133 0.50634 0.59176 0.91963 0.92338 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.63634 0.28317 0.24284 0.24074 0.20604 D22 D23 A2 D30 A7 1 0.16005 0.14937 0.14685 0.14647 0.14465 RFO step: Lambda0=6.474493761D-06 Lambda=-1.58521623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17378988 RMS(Int)= 0.03390309 Iteration 2 RMS(Cart)= 0.07370614 RMS(Int)= 0.00206483 Iteration 3 RMS(Cart)= 0.00255084 RMS(Int)= 0.00051190 Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00051189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00036 -0.00017 0.00000 -0.05084 -0.05134 3.94902 R2 2.07330 -0.00029 0.00000 -0.00571 -0.00571 2.06759 R3 2.80936 -0.00090 0.00000 -0.00865 -0.00865 2.80071 R4 2.69147 -0.00360 0.00000 0.02977 0.03014 2.72160 R5 2.07107 -0.00007 0.00000 -0.00146 -0.00146 2.06961 R6 2.80989 -0.00180 0.00000 -0.01938 -0.01938 2.79051 R7 2.69098 -0.00135 0.00000 0.02149 0.02145 2.71243 R8 2.28442 -0.00046 0.00000 0.00142 0.00142 2.28583 R9 2.60371 0.00009 0.00000 0.00246 0.00246 2.60617 R10 2.28288 0.00050 0.00000 0.00117 0.00117 2.28405 R11 2.60539 -0.00045 0.00000 0.00271 0.00271 2.60810 R12 2.74673 0.00005 0.00000 -0.00122 -0.00122 2.74551 R13 2.74703 0.00007 0.00000 0.00119 0.00119 2.74822 R14 2.07009 0.00001 0.00000 0.00030 0.00030 2.07039 R15 2.06938 -0.00001 0.00000 -0.00152 -0.00152 2.06786 R16 2.06768 0.00002 0.00000 0.00105 0.00105 2.06873 R17 2.06905 0.00001 0.00000 -0.00050 -0.00050 2.06855 R18 2.06806 0.00009 0.00000 0.00088 0.00088 2.06894 R19 2.06860 0.00001 0.00000 0.00177 0.00177 2.07037 R20 2.03483 -0.00017 0.00000 -0.00278 -0.00278 2.03205 R21 2.61727 0.00295 0.00000 0.01308 0.01349 2.63077 R22 2.03345 0.00001 0.00000 -0.00452 -0.00452 2.02893 A1 1.47324 -0.00014 0.00000 0.01842 0.01783 1.49107 A2 2.32408 -0.00031 0.00000 -0.03647 -0.03630 2.28778 A3 1.30044 0.00047 0.00000 0.01956 0.01903 1.31948 A4 1.95560 0.00010 0.00000 -0.02128 -0.02145 1.93415 A5 2.13039 0.00038 0.00000 0.03102 0.03056 2.16095 A6 2.12599 -0.00043 0.00000 -0.00458 -0.00405 2.12194 A7 2.20411 0.00009 0.00000 -0.06216 -0.06221 2.14190 A8 1.61168 -0.00062 0.00000 -0.04271 -0.04362 1.56806 A9 1.29050 0.00026 0.00000 0.01761 0.01773 1.30823 A10 1.95481 0.00002 0.00000 0.00861 0.00478 1.95959 A11 2.08416 0.00002 0.00000 0.02571 0.02613 2.11029 A12 2.17287 0.00010 0.00000 0.00118 0.00024 2.17311 A13 2.25569 -0.00040 0.00000 -0.02358 -0.02365 2.23205 A14 1.89339 0.00013 0.00000 0.02365 0.02359 1.91698 A15 2.13091 0.00029 0.00000 0.00142 0.00137 2.13228 A16 2.22887 0.00060 0.00000 0.01917 0.01902 2.24789 A17 1.92443 -0.00064 0.00000 -0.01122 -0.01136 1.91306 A18 2.12970 0.00004 0.00000 -0.00737 -0.00751 2.12219 A19 2.03220 -0.00004 0.00000 0.00183 0.00183 2.03403 A20 2.03253 -0.00033 0.00000 -0.00468 -0.00468 2.02784 A21 1.92686 0.00004 0.00000 0.00207 0.00207 1.92893 A22 1.89229 0.00004 0.00000 0.00280 0.00280 1.89508 A23 1.79404 -0.00006 0.00000 -0.00014 -0.00014 1.79390 A24 1.93128 0.00002 0.00000 -0.00223 -0.00223 1.92904 A25 1.95663 -0.00001 0.00000 -0.00157 -0.00157 1.95507 A26 1.95734 -0.00003 0.00000 -0.00049 -0.00049 1.95685 A27 1.78838 -0.00002 0.00000 0.00272 0.00271 1.79108 A28 1.90421 -0.00001 0.00000 -0.01444 -0.01444 1.88977 A29 1.91863 0.00000 0.00000 0.01024 0.01024 1.92887 A30 1.95451 0.00006 0.00000 0.00181 0.00180 1.95631 A31 1.95709 0.00000 0.00000 -0.00103 -0.00106 1.95604 A32 1.93515 -0.00003 0.00000 0.00060 0.00062 1.93576 A33 2.20749 -0.00024 0.00000 -0.00174 -0.00163 2.20586 A34 1.79950 0.00033 0.00000 -0.01303 -0.01311 1.78639 A35 2.27164 -0.00011 0.00000 0.01449 0.01448 2.28612 A36 1.81490 -0.00097 0.00000 -0.00434 -0.00513 1.80977 A37 2.19694 0.00042 0.00000 0.00014 0.00009 2.19703 A38 2.26393 0.00053 0.00000 0.00954 0.00943 2.27336 D1 -0.06572 -0.00006 0.00000 0.00907 0.01037 -0.05535 D2 -2.15458 0.00041 0.00000 0.06370 0.06299 -2.09159 D3 1.94145 0.00014 0.00000 0.05134 0.05152 1.99296 D4 1.94436 -0.00016 0.00000 -0.01483 -0.01373 1.93063 D5 -0.14451 0.00031 0.00000 0.03979 0.03889 -0.10562 D6 -2.33167 0.00005 0.00000 0.02743 0.02742 -2.30425 D7 -2.25598 -0.00038 0.00000 -0.01082 -0.00977 -2.26575 D8 1.93834 0.00009 0.00000 0.04381 0.04285 1.98119 D9 -0.24882 -0.00018 0.00000 0.03145 0.03138 -0.21744 D10 -2.01900 0.00035 0.00000 0.28349 0.28335 -1.73565 D11 1.14365 0.00018 0.00000 0.25234 0.25206 1.39571 D12 -0.21025 0.00005 0.00000 0.26527 0.26560 0.05536 D13 2.95240 -0.00012 0.00000 0.23412 0.23432 -3.09647 D14 2.54199 0.00029 0.00000 0.28560 0.28561 2.82760 D15 -0.57855 0.00012 0.00000 0.25445 0.25432 -0.32423 D16 -2.79488 -0.00001 0.00000 -0.02857 -0.02891 -2.82379 D17 0.25249 -0.00020 0.00000 -0.03063 -0.03078 0.22171 D18 2.21472 0.00001 0.00000 -0.05158 -0.05176 2.16296 D19 -1.02109 -0.00019 0.00000 -0.05364 -0.05364 -1.07473 D20 -0.49875 -0.00017 0.00000 -0.06139 -0.06166 -0.56041 D21 2.54862 -0.00036 0.00000 -0.06346 -0.06353 2.48509 D22 1.22284 0.00053 0.00000 0.27272 0.27307 1.49591 D23 -2.00448 0.00078 0.00000 0.29317 0.29342 -1.71106 D24 -1.06264 0.00077 0.00000 0.36522 0.36528 -0.69736 D25 1.99323 0.00102 0.00000 0.38566 0.38563 2.37886 D26 2.48072 0.00039 0.00000 0.26382 0.26355 2.74427 D27 -0.74660 0.00064 0.00000 0.28427 0.28390 -0.46270 D28 0.25423 -0.00049 0.00000 -0.02946 -0.02986 0.22437 D29 -2.76700 -0.00038 0.00000 -0.07318 -0.07360 -2.84061 D30 2.40104 -0.00025 0.00000 -0.09170 -0.09208 2.30896 D31 -0.62019 -0.00014 0.00000 -0.13543 -0.13582 -0.75601 D32 -1.16983 0.00016 0.00000 0.01250 0.01277 -1.15706 D33 2.09213 0.00026 0.00000 -0.03123 -0.03098 2.06115 D34 3.11916 0.00028 0.00000 -0.01809 -0.01824 3.10092 D35 -0.10079 0.00046 0.00000 -0.00099 -0.00084 -0.10163 D36 -3.10305 0.00007 0.00000 -0.06398 -0.06420 3.11593 D37 0.05819 -0.00009 0.00000 -0.09343 -0.09321 -0.03502 D38 -0.80970 -0.00004 0.00000 0.03297 0.03297 -0.77672 D39 1.30856 0.00003 0.00000 0.03329 0.03329 1.34185 D40 -2.89968 -0.00002 0.00000 0.03390 0.03390 -2.86578 D41 3.06751 -0.00008 0.00000 -0.18917 -0.18916 2.87835 D42 -1.14158 -0.00003 0.00000 -0.19209 -0.19207 -1.33365 D43 0.98393 -0.00007 0.00000 -0.19413 -0.19417 0.78976 D44 -0.37774 0.00017 0.00000 0.05360 0.05290 -0.32484 D45 2.63704 0.00004 0.00000 0.09870 0.09836 2.73540 D46 2.66472 -0.00004 0.00000 0.05009 0.04953 2.71425 D47 -0.60369 -0.00018 0.00000 0.09519 0.09500 -0.50869 Item Value Threshold Converged? Maximum Force 0.003597 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.789104 0.001800 NO RMS Displacement 0.233939 0.001200 NO Predicted change in Energy=-1.721314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039685 -0.731284 0.107253 2 6 0 1.020345 -0.917827 -0.190167 3 1 0 -0.857092 -1.222436 1.067740 4 1 0 1.692786 -1.332944 0.568085 5 6 0 1.134012 0.550692 -0.295514 6 6 0 -1.893799 0.467187 0.282438 7 8 0 1.261570 1.352122 0.601481 8 8 0 -2.325843 0.946343 1.304503 9 8 0 -2.155899 1.033181 -0.948724 10 8 0 1.158870 0.924095 -1.622896 11 6 0 -3.013428 2.205961 -0.954774 12 1 0 -3.878048 2.052894 -0.299525 13 1 0 -2.427490 3.068049 -0.621766 14 1 0 -3.305072 2.287346 -2.006791 15 6 0 1.215753 2.353142 -1.886629 16 1 0 1.503728 2.390313 -2.942043 17 1 0 0.219235 2.773558 -1.716733 18 1 0 1.958321 2.833664 -1.240093 19 6 0 -0.920156 -1.392545 -1.166582 20 1 0 -1.682812 -1.466383 -1.921034 21 6 0 0.422279 -1.760707 -1.186219 22 1 0 0.920892 -2.536676 -1.735767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089732 0.000000 3 H 1.094123 2.280326 0.000000 4 H 2.835623 1.095191 2.600719 0.000000 5 C 2.555512 1.476674 2.994485 2.146186 0.000000 6 C 1.482070 3.260959 2.132202 4.023140 3.083608 7 O 3.143344 2.416105 3.366671 2.719676 1.209611 8 O 2.429412 4.111708 2.629999 4.678337 3.832388 9 O 2.339734 3.803993 3.292542 4.765672 3.388656 10 O 3.250744 2.337644 3.988887 3.190562 1.379126 11 C 3.694722 5.158876 4.527058 6.082055 4.513955 12 H 3.996676 5.729869 4.660835 6.576537 5.232339 13 H 4.110037 5.287821 4.871226 6.145011 4.373536 14 H 4.325886 5.681768 5.269148 6.686932 5.064573 15 C 4.310017 3.689906 5.080329 4.454258 2.405650 16 H 5.050893 4.330159 5.890992 5.120487 3.244227 17 H 4.146772 4.074126 4.987959 4.924947 2.792456 18 H 4.848941 4.006972 5.450192 4.549795 2.604548 19 C 1.440211 2.223575 2.241675 3.136890 2.958806 20 H 2.251207 3.256360 3.110321 4.196210 3.826932 21 C 2.206834 1.435357 2.647046 2.207884 2.577302 22 H 3.240375 2.240412 3.570449 2.711554 3.413443 6 7 8 9 10 6 C 0.000000 7 O 3.292606 0.000000 8 O 1.208665 3.678102 0.000000 9 O 1.380147 3.766159 2.261295 0.000000 10 O 3.627375 2.267511 4.551197 3.384391 0.000000 11 C 2.409896 4.628885 2.676517 1.452861 4.415613 12 H 2.605839 5.264843 2.491325 2.104061 5.328794 13 H 2.804799 4.248518 2.867487 2.078786 4.296601 14 H 3.247344 5.341530 3.704302 2.003256 4.683226 15 C 4.234501 2.682318 4.970444 3.740321 1.454293 16 H 5.063485 3.700411 5.897781 4.382693 2.002217 17 H 3.712269 2.912226 4.352471 3.043026 2.076592 18 H 4.770445 2.464106 5.328322 4.500382 2.105259 19 C 2.550734 3.926725 3.681388 2.731056 3.146012 20 H 2.939132 4.793374 4.079072 2.723420 3.725376 21 C 3.533366 3.686459 4.591731 3.809096 2.818051 22 H 4.584630 4.549894 5.649421 4.778071 3.470779 11 12 13 14 15 11 C 0.000000 12 H 1.095605 0.000000 13 H 1.094264 1.799582 0.000000 14 H 1.094724 1.816047 1.816023 0.000000 15 C 4.333126 5.343768 3.922269 4.522900 0.000000 16 H 4.938413 6.005020 4.614920 4.899985 1.094628 17 H 3.369399 4.394947 2.879380 3.569492 1.094835 18 H 5.019333 5.963009 4.435381 5.346924 1.095590 19 C 4.168441 4.622983 4.739808 4.464905 4.371584 20 H 4.023718 4.453500 4.775323 4.090179 4.794960 21 C 5.252818 5.815719 5.635306 5.563561 4.247815 22 H 6.211395 6.793878 6.623112 6.418989 4.901023 16 17 18 19 20 16 H 0.000000 17 H 1.816090 0.000000 18 H 1.816549 1.804223 0.000000 19 C 4.830890 4.353997 5.113890 0.000000 20 H 5.105938 4.651518 5.675556 1.075312 0.000000 21 C 4.635021 4.569708 4.844643 1.392142 2.248997 22 H 5.105881 5.356423 5.492040 2.241086 2.821193 21 22 21 C 0.000000 22 H 1.073661 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.321582 1.479832 0.214670 2 6 0 -1.729057 1.114801 0.383815 3 1 0 0.184887 2.146034 1.071755 4 1 0 -2.343662 1.547389 1.180415 5 6 0 -1.451446 -0.318321 0.606663 6 6 0 1.489271 0.590467 0.419772 7 8 0 -1.192057 -0.871112 1.650837 8 8 0 2.211051 0.498768 1.384911 9 8 0 1.673514 -0.197392 -0.698324 10 8 0 -1.608407 -1.014412 -0.573511 11 6 0 2.805125 -1.108183 -0.671428 12 1 0 3.696553 -0.601827 -0.285022 13 1 0 2.547756 -1.965548 -0.042064 14 1 0 2.915915 -1.387987 -1.723974 15 6 0 -1.316171 -2.438131 -0.522611 16 1 0 -1.765800 -2.807888 -1.449608 17 1 0 -0.228787 -2.565297 -0.513165 18 1 0 -1.770665 -2.891911 0.364990 19 6 0 -0.199771 1.748786 -1.100649 20 1 0 0.366320 1.797172 -2.013609 21 6 0 -1.572900 1.787282 -0.874610 22 1 0 -2.355126 2.263847 -1.434749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1813720 0.8270921 0.6705645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.6894207983 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993473 -0.012695 0.043385 -0.104726 Ang= -13.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147760679776 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9963 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 0.007521525 -0.003315947 -0.005346472 2 6 -0.013539752 -0.001506798 0.002751287 3 1 -0.000893004 -0.004482794 -0.000571171 4 1 0.000298294 -0.001478089 -0.001296960 5 6 0.003057318 0.003026309 -0.004234169 6 6 0.000379177 0.004167397 -0.000691059 7 8 0.000799955 0.001162644 0.000734646 8 8 -0.000272716 -0.002049568 -0.000712276 9 8 -0.002065126 0.000387855 -0.000548462 10 8 0.000518129 0.001137636 0.000662450 11 6 0.000209227 0.000186068 -0.000195085 12 1 0.000031238 -0.000039775 -0.000013578 13 1 0.000106340 -0.000013536 0.000149761 14 1 0.000032056 0.000023757 0.000054519 15 6 -0.000154410 -0.000203160 -0.000089461 16 1 -0.000056283 0.000046493 -0.000012775 17 1 0.000096284 -0.000107200 -0.000168933 18 1 0.000001867 -0.000044053 -0.000021341 19 6 0.014024461 -0.001046395 0.009104384 20 1 0.000437010 -0.000287606 0.000522747 21 6 -0.010329605 0.004853725 -0.000273753 22 1 -0.000201984 -0.000416960 0.000195699 ------------------------------------------------------------------- Cartesian Forces: Max 0.014024461 RMS 0.003470743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013228048 RMS 0.002024605 Search for a saddle point. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05017 -0.00585 0.00016 0.00071 0.00170 Eigenvalues --- 0.00874 0.00928 0.01327 0.01483 0.01567 Eigenvalues --- 0.02028 0.02580 0.02846 0.03188 0.03449 Eigenvalues --- 0.03655 0.04222 0.04353 0.05032 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07557 0.08259 Eigenvalues --- 0.08423 0.11259 0.11395 0.12426 0.13035 Eigenvalues --- 0.13295 0.14244 0.14296 0.14856 0.14882 Eigenvalues --- 0.16086 0.17022 0.21280 0.21587 0.23233 Eigenvalues --- 0.24335 0.25595 0.25874 0.25881 0.26278 Eigenvalues --- 0.26304 0.27227 0.27685 0.27704 0.28828 Eigenvalues --- 0.33146 0.35749 0.36902 0.38082 0.40050 Eigenvalues --- 0.50136 0.50639 0.59843 0.91965 0.92339 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64238 -0.27881 -0.24720 -0.24506 -0.21667 D30 A2 A7 D21 D22 1 -0.14953 -0.14710 -0.14579 -0.13947 -0.13828 RFO step: Lambda0=6.522269085D-04 Lambda=-5.86325613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11954404 RMS(Int)= 0.03811457 Iteration 2 RMS(Cart)= 0.07296652 RMS(Int)= 0.00717459 Iteration 3 RMS(Cart)= 0.00744659 RMS(Int)= 0.00049372 Iteration 4 RMS(Cart)= 0.00005191 RMS(Int)= 0.00049249 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94902 -0.00702 0.00000 0.10934 0.10824 4.05726 R2 2.06759 0.00136 0.00000 0.00995 0.00995 2.07754 R3 2.80071 0.00283 0.00000 0.01170 0.01170 2.81240 R4 2.72160 -0.00755 0.00000 -0.05965 -0.05895 2.66265 R5 2.06961 -0.00015 0.00000 -0.00323 -0.00323 2.06638 R6 2.79051 0.00554 0.00000 0.02019 0.02019 2.81070 R7 2.71243 -0.00275 0.00000 -0.05537 -0.05516 2.65728 R8 2.28583 0.00140 0.00000 0.00093 0.00093 2.28676 R9 2.60617 -0.00012 0.00000 -0.00096 -0.00096 2.60522 R10 2.28405 -0.00132 0.00000 -0.00244 -0.00244 2.28160 R11 2.60810 0.00104 0.00000 0.00039 0.00039 2.60849 R12 2.74551 -0.00010 0.00000 0.00010 0.00010 2.74561 R13 2.74822 -0.00025 0.00000 -0.00168 -0.00168 2.74653 R14 2.07039 -0.00003 0.00000 0.00050 0.00050 2.07089 R15 2.06786 0.00009 0.00000 0.00051 0.00051 2.06836 R16 2.06873 -0.00006 0.00000 -0.00041 -0.00041 2.06832 R17 2.06855 0.00000 0.00000 -0.00049 -0.00049 2.06805 R18 2.06894 -0.00016 0.00000 -0.00120 -0.00120 2.06773 R19 2.07037 -0.00003 0.00000 0.00360 0.00360 2.07396 R20 2.03205 -0.00066 0.00000 0.00736 0.00736 2.03941 R21 2.63077 -0.01323 0.00000 -0.02535 -0.02457 2.60620 R22 2.02893 0.00011 0.00000 0.00696 0.00696 2.03588 A1 1.49107 0.00046 0.00000 -0.00848 -0.00958 1.48149 A2 2.28778 0.00040 0.00000 0.01352 0.01429 2.30208 A3 1.31948 -0.00136 0.00000 -0.03464 -0.03521 1.28427 A4 1.93415 0.00086 0.00000 0.02897 0.02902 1.96317 A5 2.16095 -0.00223 0.00000 -0.03865 -0.03926 2.12169 A6 2.12194 0.00115 0.00000 0.01456 0.01501 2.13695 A7 2.14190 -0.00002 0.00000 0.06142 0.06144 2.20334 A8 1.56806 0.00390 0.00000 -0.00099 -0.00210 1.56596 A9 1.30823 -0.00195 0.00000 -0.03172 -0.03208 1.27615 A10 1.95959 -0.00063 0.00000 0.02513 0.02364 1.98324 A11 2.11029 -0.00040 0.00000 -0.01085 -0.00959 2.10070 A12 2.17311 0.00049 0.00000 -0.02549 -0.02615 2.14696 A13 2.23205 0.00010 0.00000 0.00488 0.00483 2.23688 A14 1.91698 0.00070 0.00000 -0.00693 -0.00697 1.91001 A15 2.13228 -0.00082 0.00000 0.00107 0.00102 2.13331 A16 2.24789 -0.00244 0.00000 -0.02208 -0.02208 2.22581 A17 1.91306 0.00266 0.00000 0.01810 0.01810 1.93116 A18 2.12219 -0.00021 0.00000 0.00399 0.00399 2.12618 A19 2.03403 -0.00009 0.00000 -0.00176 -0.00176 2.03227 A20 2.02784 0.00091 0.00000 0.01115 0.01115 2.03899 A21 1.92893 -0.00006 0.00000 0.00081 0.00081 1.92975 A22 1.89508 -0.00018 0.00000 -0.00268 -0.00268 1.89240 A23 1.79390 0.00009 0.00000 0.00117 0.00117 1.79507 A24 1.92904 0.00002 0.00000 -0.00049 -0.00049 1.92855 A25 1.95507 0.00004 0.00000 -0.00052 -0.00052 1.95455 A26 1.95685 0.00009 0.00000 0.00174 0.00174 1.95858 A27 1.79108 0.00005 0.00000 0.01037 0.01030 1.80138 A28 1.88977 -0.00004 0.00000 -0.03016 -0.03011 1.85966 A29 1.92887 -0.00001 0.00000 0.02073 0.02072 1.94959 A30 1.95631 -0.00012 0.00000 -0.00036 -0.00036 1.95595 A31 1.95604 0.00001 0.00000 -0.00470 -0.00483 1.95121 A32 1.93576 0.00010 0.00000 0.00395 0.00404 1.93980 A33 2.20586 -0.00121 0.00000 0.00284 0.00218 2.20803 A34 1.78639 0.00281 0.00000 0.03012 0.03031 1.81670 A35 2.28612 -0.00151 0.00000 -0.02784 -0.02873 2.25739 A36 1.80977 0.00032 0.00000 0.02323 0.02330 1.83307 A37 2.19703 0.00011 0.00000 -0.01018 -0.01010 2.18693 A38 2.27336 -0.00048 0.00000 -0.01261 -0.01274 2.26061 D1 -0.05535 -0.00039 0.00000 -0.02217 -0.02132 -0.07667 D2 -2.09159 -0.00240 0.00000 -0.07202 -0.07195 -2.16353 D3 1.99296 -0.00201 0.00000 -0.05177 -0.05162 1.94135 D4 1.93063 0.00132 0.00000 0.01345 0.01403 1.94466 D5 -0.10562 -0.00069 0.00000 -0.03641 -0.03659 -0.14221 D6 -2.30425 -0.00030 0.00000 -0.01616 -0.01626 -2.32051 D7 -2.26575 0.00178 0.00000 0.00600 0.00658 -2.25917 D8 1.98119 -0.00023 0.00000 -0.04385 -0.04404 1.93715 D9 -0.21744 0.00017 0.00000 -0.02360 -0.02371 -0.24115 D10 -1.73565 -0.00137 0.00000 0.00944 0.00947 -1.72618 D11 1.39571 -0.00033 0.00000 0.00994 0.00997 1.40568 D12 0.05536 0.00038 0.00000 0.03339 0.03330 0.08865 D13 -3.09647 0.00142 0.00000 0.03389 0.03379 -3.06268 D14 2.82760 -0.00072 0.00000 0.03792 0.03799 2.86559 D15 -0.32423 0.00033 0.00000 0.03842 0.03849 -0.28574 D16 -2.82379 -0.00012 0.00000 -0.02820 -0.02943 -2.85323 D17 0.22171 0.00076 0.00000 0.02122 0.02090 0.24261 D18 2.16296 -0.00068 0.00000 -0.00827 -0.00943 2.15352 D19 -1.07473 0.00019 0.00000 0.04114 0.04090 -1.03382 D20 -0.56041 -0.00023 0.00000 -0.02987 -0.03056 -0.59097 D21 2.48509 0.00064 0.00000 0.01954 0.01978 2.50486 D22 1.49591 0.00074 0.00000 -0.06316 -0.06273 1.43317 D23 -1.71106 0.00029 0.00000 -0.08032 -0.07991 -1.79098 D24 -0.69736 -0.00101 0.00000 -0.13870 -0.13894 -0.83630 D25 2.37886 -0.00146 0.00000 -0.15586 -0.15612 2.22274 D26 2.74427 0.00104 0.00000 -0.09714 -0.09730 2.64697 D27 -0.46270 0.00059 0.00000 -0.11430 -0.11447 -0.57717 D28 0.22437 0.00028 0.00000 0.02084 0.02040 0.24477 D29 -2.84061 0.00099 0.00000 0.01556 0.01462 -2.82598 D30 2.30896 -0.00080 0.00000 0.07514 0.07497 2.38393 D31 -0.75601 -0.00008 0.00000 0.06986 0.06918 -0.68683 D32 -1.15706 -0.00304 0.00000 0.03560 0.03567 -1.12140 D33 2.06115 -0.00232 0.00000 0.03032 0.02988 2.09103 D34 3.10092 0.00000 0.00000 -0.05916 -0.05918 3.04174 D35 -0.10163 -0.00038 0.00000 -0.07497 -0.07495 -0.17657 D36 3.11593 0.00002 0.00000 0.01886 0.01886 3.13479 D37 -0.03502 0.00096 0.00000 0.01913 0.01914 -0.01588 D38 -0.77672 -0.00004 0.00000 0.02502 0.02502 -0.75170 D39 1.34185 -0.00017 0.00000 0.02320 0.02320 1.36505 D40 -2.86578 -0.00010 0.00000 0.02459 0.02459 -2.84119 D41 2.87835 0.00000 0.00000 -0.38007 -0.37996 2.49839 D42 -1.33365 -0.00012 0.00000 -0.38846 -0.38839 -1.72204 D43 0.78976 -0.00003 0.00000 -0.39015 -0.39032 0.39944 D44 -0.32484 -0.00078 0.00000 -0.04681 -0.04805 -0.37289 D45 2.73540 -0.00150 0.00000 -0.04093 -0.04165 2.69375 D46 2.71425 0.00019 0.00000 0.00863 0.00690 2.72115 D47 -0.50869 -0.00053 0.00000 0.01451 0.01330 -0.49539 Item Value Threshold Converged? Maximum Force 0.013228 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 1.103695 0.001800 NO RMS Displacement 0.181975 0.001200 NO Predicted change in Energy=-2.496469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071533 -0.728151 0.103070 2 6 0 1.046302 -0.922521 -0.191275 3 1 0 -0.892535 -1.277385 1.038460 4 1 0 1.759927 -1.356538 0.514466 5 6 0 1.157005 0.555277 -0.318158 6 6 0 -1.942476 0.462479 0.299983 7 8 0 1.219510 1.379087 0.566024 8 8 0 -2.367297 0.898637 1.342594 9 8 0 -2.224670 1.064523 -0.909683 10 8 0 1.288722 0.892900 -1.648291 11 6 0 -3.077442 2.239958 -0.863963 12 1 0 -3.916557 2.080329 -0.177425 13 1 0 -2.473531 3.093105 -0.539265 14 1 0 -3.410379 2.339655 -1.901825 15 6 0 1.281169 2.310452 -1.969024 16 1 0 2.008509 2.386565 -2.783163 17 1 0 0.266263 2.549556 -2.300783 18 1 0 1.570173 2.923432 -1.105760 19 6 0 -0.898699 -1.338342 -1.155152 20 1 0 -1.639516 -1.421842 -1.935479 21 6 0 0.423635 -1.730063 -1.159508 22 1 0 0.901889 -2.523371 -1.709602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147008 0.000000 3 H 1.099388 2.323201 0.000000 4 H 2.929383 1.093482 2.704883 0.000000 5 C 2.605955 1.487361 3.065888 2.170671 0.000000 6 C 1.488259 3.330518 2.162141 4.130692 3.161881 7 O 3.147008 2.429177 3.426481 2.788970 1.210102 8 O 2.421128 4.161974 2.646222 4.775520 3.911099 9 O 2.359888 3.894061 3.324813 4.875116 3.470585 10 O 3.356468 2.340389 4.084930 3.155872 1.378621 11 C 3.710592 5.240138 4.556834 6.183445 4.589836 12 H 4.007542 5.800626 4.679458 6.671825 5.299681 13 H 4.120702 5.351222 4.908151 6.231520 4.435115 14 H 4.347555 5.781849 5.297904 6.799439 5.152960 15 C 4.365992 3.696981 5.161639 4.454632 2.412761 16 H 5.245804 4.312051 6.037002 4.994695 3.186680 17 H 4.279202 4.136884 5.209495 5.041253 2.949810 18 H 4.666256 3.987742 5.320665 4.580315 2.529661 19 C 1.409016 2.210202 2.194467 3.139466 2.917579 20 H 2.226992 3.241170 3.069717 4.190788 3.787513 21 C 2.198513 1.406170 2.601593 2.174256 2.543321 22 H 3.225367 2.211084 3.510596 2.654092 3.388108 6 7 8 9 10 6 C 0.000000 7 O 3.302893 0.000000 8 O 1.207371 3.701227 0.000000 9 O 1.380355 3.760192 2.262877 0.000000 10 O 3.797588 2.268118 4.723548 3.594291 0.000000 11 C 2.408807 4.609747 2.678124 1.452913 4.636068 12 H 2.596604 5.236759 2.471247 2.104885 5.537902 13 H 2.811859 4.218777 2.892814 2.077086 4.497265 14 H 3.244454 5.333746 3.700109 2.004049 4.923305 15 C 4.353766 2.701428 5.125557 3.868520 1.453402 16 H 5.368256 3.585330 6.195440 4.814305 2.009244 17 H 3.999800 3.239948 4.789089 3.216401 2.053212 18 H 4.513436 2.302787 5.059437 4.230228 2.120523 19 C 2.539654 3.851451 3.660545 2.755398 3.163296 20 H 2.939343 4.719825 4.081673 2.752576 3.743672 21 C 3.540598 3.643857 4.578196 3.858192 2.804857 22 H 4.587390 4.528635 5.631485 4.825789 3.438650 11 12 13 14 15 11 C 0.000000 12 H 1.095869 0.000000 13 H 1.094531 1.799713 0.000000 14 H 1.094506 1.815770 1.817125 0.000000 15 C 4.497067 5.502648 4.093229 4.692120 0.000000 16 H 5.437988 6.479973 5.061912 5.490292 1.094367 17 H 3.652487 4.714319 3.302251 3.704176 1.094198 18 H 4.703821 5.628218 4.086716 5.077442 1.097495 19 C 4.199517 4.663767 4.743115 4.515940 4.327575 20 H 4.077322 4.532204 4.798931 4.157637 4.739360 21 C 5.301505 5.858399 5.660497 5.640328 4.209090 22 H 6.264143 6.838059 6.656422 6.502432 4.855615 16 17 18 19 20 16 H 0.000000 17 H 1.815125 0.000000 18 H 1.814951 1.807774 0.000000 19 C 4.997721 4.217269 4.925494 0.000000 20 H 5.341406 4.420118 5.465523 1.079209 0.000000 21 C 4.700501 4.431976 4.792959 1.379141 2.225695 22 H 5.146321 5.146660 5.520770 2.225720 2.779051 21 22 21 C 0.000000 22 H 1.077343 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.413922 1.473244 0.149459 2 6 0 -1.701012 1.196672 0.394824 3 1 0 0.310347 2.216712 0.952691 4 1 0 -2.331809 1.672489 1.150732 5 6 0 -1.476335 -0.254181 0.633122 6 6 0 1.567652 0.558422 0.366080 7 8 0 -1.149288 -0.801128 1.661829 8 8 0 2.296311 0.508506 1.327490 9 8 0 1.723515 -0.291699 -0.710202 10 8 0 -1.801780 -0.961693 -0.504466 11 6 0 2.824300 -1.236902 -0.633919 12 1 0 3.726077 -0.747385 -0.249078 13 1 0 2.527030 -2.062067 0.020857 14 1 0 2.943499 -1.556183 -1.674012 15 6 0 -1.520762 -2.387622 -0.492877 16 1 0 -2.363895 -2.813215 -1.045720 17 1 0 -0.572332 -2.522703 -1.021558 18 1 0 -1.463499 -2.781700 0.529824 19 6 0 -0.163810 1.673580 -1.119957 20 1 0 0.352097 1.671116 -2.067863 21 6 0 -1.511482 1.805553 -0.858433 22 1 0 -2.272415 2.318452 -1.422867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1996081 0.7953869 0.6478901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7583651624 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.013197 -0.010067 0.020531 Ang= 3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147331415857 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9963 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 -0.007780260 0.005250446 0.005948427 2 6 0.007448026 0.008857543 0.004352106 3 1 0.001891646 0.003091170 -0.000221554 4 1 0.001391348 0.001362883 0.000326457 5 6 0.001089816 -0.001017799 0.004610295 6 6 0.002400347 -0.003062809 0.000501183 7 8 0.000082615 -0.000298755 -0.001002697 8 8 -0.001553799 0.000256105 0.000774203 9 8 -0.000185406 -0.001189500 -0.000118183 10 8 -0.002151445 -0.000954504 0.001335816 11 6 0.000067086 0.000268447 0.000149384 12 1 0.000001557 -0.000026075 -0.000030125 13 1 0.000072905 -0.000025903 0.000009009 14 1 0.000115346 0.000022204 0.000038240 15 6 0.001124523 0.000098400 -0.000507831 16 1 0.000092871 0.000742262 -0.000214930 17 1 -0.000247568 -0.000023214 0.000046767 18 1 0.000230731 -0.000414362 -0.000116319 19 6 -0.013280424 -0.002076798 -0.006590084 20 1 0.000286582 0.002931171 -0.000934257 21 6 0.009553588 -0.011394445 -0.009273123 22 1 -0.000650084 -0.002396467 0.000917216 ------------------------------------------------------------------- Cartesian Forces: Max 0.013280424 RMS 0.003683706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012082838 RMS 0.002173846 Search for a saddle point. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05187 -0.00037 0.00017 0.00083 0.00201 Eigenvalues --- 0.00855 0.00974 0.01346 0.01507 0.01575 Eigenvalues --- 0.02027 0.02589 0.02854 0.03244 0.03450 Eigenvalues --- 0.03652 0.04216 0.04348 0.05037 0.06010 Eigenvalues --- 0.06013 0.06039 0.06044 0.07561 0.08341 Eigenvalues --- 0.08441 0.11260 0.11394 0.12431 0.13016 Eigenvalues --- 0.13291 0.14244 0.14296 0.14856 0.14879 Eigenvalues --- 0.16087 0.17026 0.21280 0.21588 0.23447 Eigenvalues --- 0.24335 0.25679 0.25874 0.25882 0.26280 Eigenvalues --- 0.26303 0.27237 0.27686 0.27704 0.28916 Eigenvalues --- 0.33212 0.35750 0.36922 0.38104 0.40097 Eigenvalues --- 0.50139 0.50638 0.60135 0.91970 0.92340 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.63924 -0.27737 -0.24621 -0.24090 -0.20741 D30 A7 A2 D21 A3 1 -0.15761 -0.15119 -0.14810 -0.14152 0.13614 RFO step: Lambda0=3.425034510D-04 Lambda=-2.55665522D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07680285 RMS(Int)= 0.03102012 Iteration 2 RMS(Cart)= 0.06026595 RMS(Int)= 0.00517929 Iteration 3 RMS(Cart)= 0.00537022 RMS(Int)= 0.00052674 Iteration 4 RMS(Cart)= 0.00002837 RMS(Int)= 0.00052639 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05726 0.00704 0.00000 -0.12612 -0.12675 3.93051 R2 2.07754 -0.00142 0.00000 -0.00518 -0.00518 2.07236 R3 2.81240 -0.00337 0.00000 -0.01670 -0.01670 2.79570 R4 2.66265 0.00774 0.00000 0.04608 0.04570 2.70835 R5 2.06638 0.00058 0.00000 0.00721 0.00721 2.07359 R6 2.81070 -0.00219 0.00000 -0.01377 -0.01377 2.79693 R7 2.65728 0.01208 0.00000 0.05845 0.05916 2.71643 R8 2.28676 -0.00093 0.00000 -0.00093 -0.00093 2.28583 R9 2.60522 -0.00075 0.00000 -0.00729 -0.00729 2.59792 R10 2.28160 0.00131 0.00000 0.00290 0.00290 2.28451 R11 2.60849 -0.00047 0.00000 0.00285 0.00285 2.61134 R12 2.74561 0.00005 0.00000 0.00051 0.00051 2.74612 R13 2.74653 0.00056 0.00000 0.00126 0.00126 2.74780 R14 2.07089 -0.00002 0.00000 -0.00001 -0.00001 2.07089 R15 2.06836 0.00002 0.00000 0.00011 0.00011 2.06848 R16 2.06832 -0.00007 0.00000 -0.00046 -0.00046 2.06786 R17 2.06805 0.00027 0.00000 0.00002 0.00002 2.06807 R18 2.06773 0.00021 0.00000 0.00039 0.00039 2.06812 R19 2.07396 -0.00026 0.00000 0.00145 0.00145 2.07542 R20 2.03941 0.00025 0.00000 -0.00837 -0.00837 2.03104 R21 2.60620 0.01185 0.00000 0.02706 0.02766 2.63386 R22 2.03588 0.00101 0.00000 -0.00730 -0.00730 2.02859 A1 1.48149 -0.00106 0.00000 -0.00385 -0.00387 1.47762 A2 2.30208 -0.00028 0.00000 -0.00022 -0.00031 2.30177 A3 1.28427 0.00250 0.00000 0.02723 0.02682 1.31108 A4 1.96317 -0.00002 0.00000 -0.01650 -0.01658 1.94659 A5 2.12169 0.00122 0.00000 0.00484 0.00442 2.12611 A6 2.13695 -0.00146 0.00000 0.00357 0.00381 2.14076 A7 2.20334 -0.00003 0.00000 -0.05274 -0.05267 2.15067 A8 1.56596 0.00008 0.00000 0.04694 0.04495 1.61091 A9 1.27615 0.00134 0.00000 0.04241 0.04142 1.31757 A10 1.98324 -0.00176 0.00000 -0.03927 -0.03856 1.94467 A11 2.10070 -0.00066 0.00000 -0.02375 -0.02285 2.07785 A12 2.14696 0.00234 0.00000 0.05822 0.05644 2.20340 A13 2.23688 0.00117 0.00000 0.00707 0.00702 2.24390 A14 1.91001 -0.00141 0.00000 -0.01493 -0.01498 1.89502 A15 2.13331 0.00023 0.00000 0.00926 0.00921 2.14252 A16 2.22581 0.00128 0.00000 0.01862 0.01854 2.24434 A17 1.93116 -0.00136 0.00000 -0.01133 -0.01141 1.91975 A18 2.12618 0.00008 0.00000 -0.00709 -0.00717 2.11901 A19 2.03227 -0.00032 0.00000 -0.00322 -0.00322 2.02905 A20 2.03899 0.00049 0.00000 0.01353 0.01353 2.05252 A21 1.92975 0.00002 0.00000 -0.00087 -0.00087 1.92888 A22 1.89240 -0.00012 0.00000 0.00012 0.00012 1.89252 A23 1.79507 -0.00004 0.00000 -0.00058 -0.00058 1.79448 A24 1.92855 0.00006 0.00000 0.00001 0.00001 1.92857 A25 1.95455 0.00007 0.00000 0.00117 0.00117 1.95572 A26 1.95858 -0.00001 0.00000 0.00005 0.00005 1.95864 A27 1.80138 0.00127 0.00000 0.01944 0.01940 1.82079 A28 1.85966 -0.00017 0.00000 -0.02748 -0.02743 1.83223 A29 1.94959 -0.00071 0.00000 0.01232 0.01228 1.96187 A30 1.95595 -0.00014 0.00000 -0.00190 -0.00182 1.95413 A31 1.95121 -0.00035 0.00000 -0.00777 -0.00789 1.94332 A32 1.93980 0.00015 0.00000 0.00552 0.00555 1.94536 A33 2.20803 0.00002 0.00000 -0.00594 -0.00666 2.20137 A34 1.81670 -0.00138 0.00000 -0.01937 -0.01927 1.79743 A35 2.25739 0.00134 0.00000 0.02272 0.02175 2.27915 A36 1.83307 -0.00275 0.00000 -0.05215 -0.05103 1.78204 A37 2.18693 0.00199 0.00000 0.02567 0.02438 2.21132 A38 2.26061 0.00073 0.00000 0.02243 0.02100 2.28162 D1 -0.07667 0.00021 0.00000 -0.00339 -0.00336 -0.08003 D2 -2.16353 0.00245 0.00000 0.03010 0.03107 -2.13247 D3 1.94135 0.00028 0.00000 -0.00533 -0.00596 1.93539 D4 1.94466 -0.00092 0.00000 -0.02999 -0.03002 1.91464 D5 -0.14221 0.00133 0.00000 0.00350 0.00441 -0.13779 D6 -2.32051 -0.00085 0.00000 -0.03192 -0.03262 -2.35312 D7 -2.25917 -0.00078 0.00000 -0.00169 -0.00147 -2.26064 D8 1.93715 0.00146 0.00000 0.03180 0.03296 1.97011 D9 -0.24115 -0.00071 0.00000 -0.00362 -0.00407 -0.24522 D10 -1.72618 0.00091 0.00000 -0.11155 -0.11164 -1.83782 D11 1.40568 0.00139 0.00000 -0.08762 -0.08762 1.31806 D12 0.08865 -0.00087 0.00000 -0.13440 -0.13445 -0.04579 D13 -3.06268 -0.00039 0.00000 -0.11047 -0.11042 3.11009 D14 2.86559 -0.00130 0.00000 -0.15677 -0.15678 2.70881 D15 -0.28574 -0.00081 0.00000 -0.13285 -0.13276 -0.41850 D16 -2.85323 0.00095 0.00000 0.06411 0.06347 -2.78976 D17 0.24261 0.00073 0.00000 0.00850 0.00879 0.25140 D18 2.15352 0.00107 0.00000 0.05150 0.05098 2.20450 D19 -1.03382 0.00085 0.00000 -0.00411 -0.00370 -1.03752 D20 -0.59097 0.00186 0.00000 0.08019 0.07980 -0.51118 D21 2.50486 0.00164 0.00000 0.02458 0.02512 2.52998 D22 1.43317 -0.00012 0.00000 0.02504 0.02412 1.45729 D23 -1.79098 -0.00016 0.00000 0.04471 0.04379 -1.74718 D24 -0.83630 0.00050 0.00000 0.07323 0.07328 -0.76302 D25 2.22274 0.00046 0.00000 0.09290 0.09295 2.31569 D26 2.64697 0.00099 0.00000 0.09492 0.09579 2.74276 D27 -0.57717 0.00095 0.00000 0.11459 0.11546 -0.46171 D28 0.24477 0.00031 0.00000 0.00392 0.00455 0.24933 D29 -2.82598 0.00073 0.00000 0.05932 0.05956 -2.76643 D30 2.38393 0.00094 0.00000 -0.03628 -0.03596 2.34797 D31 -0.68683 0.00136 0.00000 0.01913 0.01905 -0.66778 D32 -1.12140 0.00027 0.00000 -0.06075 -0.06127 -1.18267 D33 2.09103 0.00069 0.00000 -0.00534 -0.00627 2.08476 D34 3.04174 0.00122 0.00000 0.07163 0.07163 3.11337 D35 -0.17657 0.00125 0.00000 0.08988 0.08989 -0.08669 D36 3.13479 0.00022 0.00000 0.01052 0.01069 -3.13770 D37 -0.01588 0.00068 0.00000 0.03302 0.03286 0.01697 D38 -0.75170 -0.00007 0.00000 -0.02409 -0.02409 -0.77579 D39 1.36505 -0.00005 0.00000 -0.02453 -0.02453 1.34052 D40 -2.84119 -0.00013 0.00000 -0.02471 -0.02471 -2.86591 D41 2.49839 0.00009 0.00000 -0.37854 -0.37837 2.12001 D42 -1.72204 0.00045 0.00000 -0.38338 -0.38342 -2.10545 D43 0.39944 0.00011 0.00000 -0.38714 -0.38727 0.01217 D44 -0.37289 -0.00005 0.00000 0.00966 0.00915 -0.36374 D45 2.69375 -0.00044 0.00000 -0.04900 -0.04908 2.64467 D46 2.72115 -0.00033 0.00000 -0.04923 -0.05014 2.67101 D47 -0.49539 -0.00072 0.00000 -0.10789 -0.10837 -0.60376 Item Value Threshold Converged? Maximum Force 0.012083 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.643910 0.001800 NO RMS Displacement 0.117226 0.001200 NO Predicted change in Energy=-1.592336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058257 -0.740733 0.110051 2 6 0 0.991819 -0.875103 -0.214406 3 1 0 -0.840226 -1.262474 1.049668 4 1 0 1.692400 -1.281103 0.526143 5 6 0 1.128468 0.593320 -0.339596 6 6 0 -1.949814 0.419657 0.327563 7 8 0 1.243507 1.417527 0.538243 8 8 0 -2.461433 0.795083 1.356523 9 8 0 -2.170725 1.076410 -0.868019 10 8 0 1.187894 0.915402 -1.674773 11 6 0 -3.029411 2.247285 -0.809210 12 1 0 -3.913416 2.044765 -0.194035 13 1 0 -2.453207 3.078391 -0.390424 14 1 0 -3.288594 2.411230 -1.859619 15 6 0 1.287553 2.323297 -2.024373 16 1 0 2.215486 2.394255 -2.600190 17 1 0 0.406455 2.524560 -2.641526 18 1 0 1.315428 2.973390 -1.139624 19 6 0 -0.928592 -1.388701 -1.161713 20 1 0 -1.686836 -1.452273 -1.920776 21 6 0 0.414286 -1.761004 -1.188040 22 1 0 0.905684 -2.575437 -1.685626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079938 0.000000 3 H 1.096647 2.259276 0.000000 4 H 2.833946 1.097298 2.586236 0.000000 5 C 2.600701 1.480072 3.041345 2.140324 0.000000 6 C 1.479421 3.259346 2.140604 4.024641 3.154532 7 O 3.184267 2.426104 3.433061 2.735737 1.209609 8 O 2.425145 4.145153 2.637426 4.717458 3.975540 9 O 2.344401 3.773235 3.304260 4.735535 3.375986 10 O 3.312639 2.318842 4.034724 3.150110 1.374760 11 C 3.695773 5.125757 4.535016 6.043856 4.499344 12 H 4.000424 5.708535 4.682855 6.557837 5.248664 13 H 4.096592 5.246837 4.849607 6.085338 4.359651 14 H 4.334613 5.641689 5.287208 6.643455 5.012555 15 C 4.409861 3.686896 5.180244 4.434043 2.420042 16 H 5.281188 4.228242 6.002541 4.853435 3.087921 17 H 4.514276 4.217970 5.433300 5.115745 3.090286 18 H 4.581569 3.971354 5.232818 4.584496 2.517883 19 C 1.433199 2.202078 2.216743 3.119300 2.972503 20 H 2.241798 3.228005 3.094562 4.175638 3.822371 21 C 2.212324 1.437473 2.613364 2.191417 2.602452 22 H 3.232284 2.250121 3.500558 2.680699 3.449993 6 7 8 9 10 6 C 0.000000 7 O 3.352228 0.000000 8 O 1.208908 3.844946 0.000000 9 O 1.381862 3.708223 2.261028 0.000000 10 O 3.755040 2.269948 4.745612 3.457904 0.000000 11 C 2.407905 4.556529 2.668687 1.453185 4.506526 12 H 2.601687 5.246286 2.464587 2.104504 5.430600 13 H 2.799603 4.157714 2.874959 2.077455 4.425573 14 H 3.246916 5.222752 3.693197 2.003658 4.723412 15 C 4.431252 2.718338 5.274543 3.853773 1.454071 16 H 5.460814 3.427608 6.331391 4.896527 2.024685 17 H 4.335678 3.469453 5.215388 3.447364 2.033383 18 H 4.397271 2.289349 5.023988 3.978136 2.130250 19 C 2.555581 3.934816 3.668791 2.775955 3.170431 20 H 2.937398 4.782201 4.048617 2.781490 3.732355 21 C 3.555461 3.710893 4.612824 3.851704 2.828167 22 H 4.601889 4.582956 5.652659 4.844457 3.502244 11 12 13 14 15 11 C 0.000000 12 H 1.095865 0.000000 13 H 1.094591 1.799768 0.000000 14 H 1.094264 1.816279 1.817006 0.000000 15 C 4.485374 5.520670 4.151294 4.579956 0.000000 16 H 5.544200 6.593570 5.210356 5.553705 1.094376 17 H 3.903772 4.988156 3.681285 3.778573 1.094403 18 H 4.417468 5.394191 3.843818 4.693766 1.098263 19 C 4.214036 4.651265 4.782704 4.527269 4.408448 20 H 4.089599 4.490943 4.843162 4.182825 4.807562 21 C 5.298014 5.848156 5.681413 5.618709 4.259526 22 H 6.285835 6.840675 6.702646 6.518366 4.925258 16 17 18 19 20 16 H 0.000000 17 H 1.814189 0.000000 18 H 1.810734 1.812013 0.000000 19 C 5.124958 4.391561 4.905502 0.000000 20 H 5.521368 4.551544 5.404654 1.074781 0.000000 21 C 4.743908 4.525345 4.819636 1.393780 2.246538 22 H 5.220138 5.212767 5.590661 2.246640 2.835128 21 22 21 C 0.000000 22 H 1.073482 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.468117 1.456843 0.157571 2 6 0 -1.582749 1.230766 0.420207 3 1 0 0.392041 2.171003 0.986318 4 1 0 -2.142905 1.718890 1.227687 5 6 0 -1.452331 -0.224592 0.655871 6 6 0 1.597532 0.520738 0.349448 7 8 0 -1.179304 -0.800551 1.683917 8 8 0 2.413276 0.496009 1.241305 9 8 0 1.639346 -0.388616 -0.690201 10 8 0 -1.777396 -0.886961 -0.504114 11 6 0 2.700147 -1.380262 -0.634649 12 1 0 3.651240 -0.910289 -0.359933 13 1 0 2.423025 -2.142754 0.100155 14 1 0 2.716695 -1.775430 -1.654935 15 6 0 -1.679813 -2.337751 -0.501458 16 1 0 -2.688828 -2.677441 -0.754754 17 1 0 -0.958389 -2.574174 -1.289727 18 1 0 -1.356956 -2.733843 0.470682 19 6 0 -0.100066 1.729713 -1.129584 20 1 0 0.417040 1.693636 -2.071101 21 6 0 -1.453443 1.901910 -0.844378 22 1 0 -2.204695 2.487165 -1.339818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1828330 0.8053318 0.6458645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6252194158 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.000611 -0.009118 0.022111 Ang= -2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147920551570 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9963 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 0.010788717 -0.004250325 -0.003598585 2 6 -0.006482850 -0.005696330 0.003497426 3 1 -0.001885185 -0.002158677 0.000695808 4 1 -0.000274592 -0.000629764 0.000220181 5 6 -0.000140235 0.000290338 -0.004644819 6 6 -0.002033012 0.004255357 -0.002126948 7 8 0.000191237 -0.000175701 0.000213215 8 8 0.000900764 -0.001283055 -0.000269620 9 8 -0.000473853 -0.000342780 0.000999934 10 8 -0.000451283 0.002612630 -0.000415129 11 6 0.000032934 0.000102009 -0.000093742 12 1 -0.000013901 -0.000037897 -0.000107076 13 1 0.000036577 0.000038759 -0.000060955 14 1 0.000034299 0.000075181 -0.000006237 15 6 0.001278211 -0.000323718 -0.000597364 16 1 0.000144567 0.001077062 -0.000277340 17 1 -0.000267330 -0.000025017 0.000236273 18 1 -0.000146057 -0.001361007 -0.000127094 19 6 0.009172942 -0.002478111 0.003058037 20 1 -0.000187817 -0.001003776 -0.000031494 21 6 -0.010271816 0.009835254 0.004104471 22 1 0.000047681 0.001479571 -0.000668941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010788717 RMS 0.003091516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010980610 RMS 0.001743359 Search for a saddle point. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05411 -0.00056 0.00017 0.00094 0.00200 Eigenvalues --- 0.00842 0.00980 0.01346 0.01497 0.01573 Eigenvalues --- 0.02026 0.02595 0.02864 0.03273 0.03451 Eigenvalues --- 0.03668 0.04224 0.04370 0.05149 0.06010 Eigenvalues --- 0.06012 0.06039 0.06044 0.07649 0.08269 Eigenvalues --- 0.08326 0.11264 0.11392 0.12452 0.13036 Eigenvalues --- 0.13315 0.14245 0.14293 0.14856 0.14874 Eigenvalues --- 0.16114 0.17028 0.21281 0.21588 0.23513 Eigenvalues --- 0.24338 0.25708 0.25874 0.25882 0.26279 Eigenvalues --- 0.26305 0.27237 0.27686 0.27704 0.28923 Eigenvalues --- 0.33238 0.35759 0.36934 0.38122 0.40097 Eigenvalues --- 0.50141 0.50639 0.60447 0.91971 0.92340 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.65060 -0.28271 -0.24290 -0.24178 -0.19865 D30 A7 A2 A3 D21 1 -0.15836 -0.15335 -0.14529 0.13604 -0.13534 RFO step: Lambda0=5.906394412D-04 Lambda=-1.32357118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08311048 RMS(Int)= 0.03337340 Iteration 2 RMS(Cart)= 0.06308859 RMS(Int)= 0.00565284 Iteration 3 RMS(Cart)= 0.00593760 RMS(Int)= 0.00027170 Iteration 4 RMS(Cart)= 0.00003734 RMS(Int)= 0.00027055 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93051 -0.00671 0.00000 0.09125 0.09089 4.02140 R2 2.07236 0.00125 0.00000 0.00601 0.00601 2.07837 R3 2.79570 0.00287 0.00000 0.01658 0.01658 2.81228 R4 2.70835 -0.00411 0.00000 -0.04393 -0.04423 2.66412 R5 2.07359 0.00021 0.00000 -0.00282 -0.00282 2.07077 R6 2.79693 0.00261 0.00000 0.00819 0.00819 2.80512 R7 2.71643 -0.00540 0.00000 -0.04337 -0.04288 2.67355 R8 2.28583 0.00005 0.00000 0.00324 0.00324 2.28906 R9 2.59792 0.00163 0.00000 0.00398 0.00398 2.60191 R10 2.28451 -0.00101 0.00000 -0.00113 -0.00113 2.28338 R11 2.61134 -0.00065 0.00000 -0.00896 -0.00896 2.60238 R12 2.74612 0.00008 0.00000 0.00094 0.00094 2.74706 R13 2.74780 -0.00036 0.00000 0.00101 0.00101 2.74881 R14 2.07089 -0.00004 0.00000 -0.00139 -0.00139 2.06950 R15 2.06848 0.00003 0.00000 0.00031 0.00031 2.06878 R16 2.06786 0.00001 0.00000 0.00037 0.00037 2.06823 R17 2.06807 0.00034 0.00000 -0.00161 -0.00161 2.06646 R18 2.06812 0.00008 0.00000 0.00069 0.00069 2.06881 R19 2.07542 -0.00091 0.00000 -0.00004 -0.00004 2.07537 R20 2.03104 0.00021 0.00000 0.00596 0.00596 2.03700 R21 2.63386 -0.01098 0.00000 -0.01268 -0.01233 2.62153 R22 2.02859 -0.00079 0.00000 0.00548 0.00548 2.03407 A1 1.47762 0.00076 0.00000 -0.00690 -0.00668 1.47094 A2 2.30177 -0.00007 0.00000 0.02494 0.02504 2.32680 A3 1.31108 -0.00030 0.00000 -0.00872 -0.00896 1.30213 A4 1.94659 0.00010 0.00000 -0.00156 -0.00169 1.94489 A5 2.12611 -0.00018 0.00000 0.01375 0.01348 2.13960 A6 2.14076 -0.00012 0.00000 -0.01241 -0.01193 2.12883 A7 2.15067 0.00013 0.00000 0.04293 0.04300 2.19367 A8 1.61091 0.00160 0.00000 -0.01306 -0.01460 1.59630 A9 1.31757 -0.00203 0.00000 -0.03888 -0.03938 1.27819 A10 1.94467 0.00065 0.00000 0.01730 0.01739 1.96206 A11 2.07785 0.00139 0.00000 0.03944 0.03969 2.11754 A12 2.20340 -0.00226 0.00000 -0.06016 -0.06058 2.14282 A13 2.24390 -0.00215 0.00000 -0.02437 -0.02443 2.21947 A14 1.89502 0.00366 0.00000 0.03400 0.03394 1.92896 A15 2.14252 -0.00153 0.00000 -0.01077 -0.01084 2.13168 A16 2.24434 -0.00199 0.00000 -0.02305 -0.02305 2.22129 A17 1.91975 0.00118 0.00000 0.01203 0.01203 1.93177 A18 2.11901 0.00081 0.00000 0.01106 0.01106 2.13006 A19 2.02905 0.00083 0.00000 0.00275 0.00275 2.03181 A20 2.05252 -0.00082 0.00000 -0.00361 -0.00361 2.04891 A21 1.92888 0.00000 0.00000 -0.00688 -0.00689 1.92199 A22 1.89252 0.00001 0.00000 0.00843 0.00843 1.90096 A23 1.79448 0.00002 0.00000 -0.00309 -0.00309 1.79139 A24 1.92857 0.00008 0.00000 0.00220 0.00221 1.93077 A25 1.95572 -0.00003 0.00000 0.00069 0.00067 1.95639 A26 1.95864 -0.00009 0.00000 -0.00161 -0.00161 1.95702 A27 1.82079 0.00219 0.00000 0.03717 0.03718 1.85797 A28 1.83223 -0.00018 0.00000 -0.02974 -0.02976 1.80247 A29 1.96187 -0.00207 0.00000 -0.00489 -0.00501 1.95687 A30 1.95413 -0.00002 0.00000 0.00292 0.00308 1.95721 A31 1.94332 -0.00003 0.00000 -0.00655 -0.00663 1.93669 A32 1.94536 0.00017 0.00000 0.00189 0.00171 1.94707 A33 2.20137 0.00062 0.00000 0.00925 0.00903 2.21041 A34 1.79743 -0.00043 0.00000 0.00081 0.00063 1.79806 A35 2.27915 -0.00022 0.00000 -0.01361 -0.01378 2.26537 A36 1.78204 0.00301 0.00000 0.04478 0.04562 1.82766 A37 2.21132 -0.00154 0.00000 -0.01316 -0.01354 2.19778 A38 2.28162 -0.00147 0.00000 -0.03182 -0.03226 2.24935 D1 -0.08003 0.00000 0.00000 -0.00823 -0.00819 -0.08822 D2 -2.13247 -0.00210 0.00000 -0.03668 -0.03636 -2.16883 D3 1.93539 0.00043 0.00000 0.01661 0.01637 1.95176 D4 1.91464 0.00084 0.00000 -0.00933 -0.00928 1.90536 D5 -0.13779 -0.00126 0.00000 -0.03779 -0.03745 -0.17525 D6 -2.35312 0.00127 0.00000 0.01551 0.01528 -2.33785 D7 -2.26064 0.00039 0.00000 -0.02834 -0.02825 -2.28890 D8 1.97011 -0.00170 0.00000 -0.05680 -0.05642 1.91368 D9 -0.24522 0.00083 0.00000 -0.00350 -0.00370 -0.24892 D10 -1.83782 -0.00061 0.00000 -0.04592 -0.04612 -1.88394 D11 1.31806 -0.00051 0.00000 -0.04916 -0.04934 1.26872 D12 -0.04579 0.00058 0.00000 -0.04254 -0.04249 -0.08829 D13 3.11009 0.00068 0.00000 -0.04578 -0.04572 3.06437 D14 2.70881 0.00004 0.00000 -0.03963 -0.03950 2.66931 D15 -0.41850 0.00013 0.00000 -0.04287 -0.04272 -0.46122 D16 -2.78976 -0.00010 0.00000 0.03310 0.03307 -2.75670 D17 0.25140 -0.00045 0.00000 -0.00181 -0.00190 0.24949 D18 2.20450 -0.00093 0.00000 0.05439 0.05455 2.25906 D19 -1.03752 -0.00128 0.00000 0.01948 0.01958 -1.01794 D20 -0.51118 -0.00039 0.00000 0.05530 0.05536 -0.45581 D21 2.52998 -0.00074 0.00000 0.02039 0.02039 2.55037 D22 1.45729 0.00088 0.00000 0.08871 0.08838 1.54567 D23 -1.74718 0.00054 0.00000 0.06801 0.06773 -1.67945 D24 -0.76302 -0.00034 0.00000 0.04103 0.04106 -0.72196 D25 2.31569 -0.00068 0.00000 0.02033 0.02041 2.33610 D26 2.74276 -0.00007 0.00000 0.04062 0.04085 2.78361 D27 -0.46171 -0.00041 0.00000 0.01992 0.02020 -0.44151 D28 0.24933 -0.00003 0.00000 0.00251 0.00290 0.25223 D29 -2.76643 0.00000 0.00000 0.00579 0.00610 -2.76033 D30 2.34797 -0.00084 0.00000 0.03346 0.03353 2.38150 D31 -0.66778 -0.00081 0.00000 0.03673 0.03672 -0.63106 D32 -1.18267 -0.00134 0.00000 0.02770 0.02710 -1.15557 D33 2.08476 -0.00131 0.00000 0.03098 0.03029 2.11505 D34 3.11337 0.00056 0.00000 0.07185 0.07193 -3.09789 D35 -0.08669 0.00020 0.00000 0.05187 0.05179 -0.03489 D36 -3.13770 0.00006 0.00000 0.01204 0.01206 -3.12564 D37 0.01697 0.00017 0.00000 0.00940 0.00937 0.02634 D38 -0.77579 -0.00011 0.00000 -0.13278 -0.13277 -0.90856 D39 1.34052 0.00000 0.00000 -0.12892 -0.12893 1.21159 D40 -2.86591 -0.00009 0.00000 -0.12858 -0.12860 -2.99450 D41 2.12001 -0.00005 0.00000 -0.39219 -0.39199 1.72802 D42 -2.10545 0.00081 0.00000 -0.38545 -0.38574 -2.49120 D43 0.01217 -0.00027 0.00000 -0.40509 -0.40501 -0.39284 D44 -0.36374 0.00035 0.00000 -0.01501 -0.01550 -0.37924 D45 2.64467 0.00033 0.00000 -0.01612 -0.01657 2.62810 D46 2.67101 0.00005 0.00000 -0.05019 -0.05009 2.62092 D47 -0.60376 0.00003 0.00000 -0.05129 -0.05117 -0.65493 Item Value Threshold Converged? Maximum Force 0.010981 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.570512 0.001800 NO RMS Displacement 0.124867 0.001200 NO Predicted change in Energy=-6.059571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063697 -0.742073 0.124845 2 6 0 1.033647 -0.893015 -0.202098 3 1 0 -0.842584 -1.260778 1.069127 4 1 0 1.765789 -1.283151 0.513829 5 6 0 1.149017 0.575387 -0.386353 6 6 0 -1.983460 0.408164 0.338645 7 8 0 1.337236 1.408192 0.472896 8 8 0 -2.527838 0.728100 1.368843 9 8 0 -2.171741 1.104904 -0.834200 10 8 0 1.117940 0.897840 -1.724570 11 6 0 -3.036698 2.271014 -0.761914 12 1 0 -3.992584 2.002985 -0.299576 13 1 0 -2.533086 3.051053 -0.181916 14 1 0 -3.152034 2.549226 -1.814122 15 6 0 1.276981 2.299582 -2.079111 16 1 0 2.323446 2.428977 -2.368872 17 1 0 0.595743 2.423227 -2.927133 18 1 0 1.013526 2.968583 -1.248955 19 6 0 -0.924790 -1.363007 -1.133192 20 1 0 -1.660542 -1.393504 -1.920393 21 6 0 0.410869 -1.737393 -1.151195 22 1 0 0.873328 -2.566567 -1.658343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128034 0.000000 3 H 1.099824 2.295976 0.000000 4 H 2.906900 1.095805 2.666921 0.000000 5 C 2.625477 1.484407 3.075125 2.155202 0.000000 6 C 1.488194 3.329926 2.149551 4.116808 3.219627 7 O 3.241798 2.417299 3.497214 2.725556 1.211321 8 O 2.419225 4.216639 2.624033 4.817822 4.077167 9 O 2.357722 3.829588 3.314477 4.798346 3.392401 10 O 3.296846 2.352060 4.038320 3.191686 1.376869 11 C 3.709147 5.185768 4.543171 6.109295 4.531711 12 H 4.036564 5.801665 4.737931 6.679758 5.336817 13 H 4.079340 5.317675 4.797374 6.144079 4.441688 14 H 4.353550 5.653987 5.306865 6.655182 4.943036 15 C 4.425818 3.711478 5.203857 4.449522 2.419640 16 H 5.267535 4.170627 5.954652 4.732953 2.957273 17 H 4.699727 4.314515 5.622346 5.190998 3.190014 18 H 4.468909 4.001031 5.167798 4.663747 2.547514 19 C 1.409792 2.218853 2.206222 3.155673 2.935271 20 H 2.227911 3.234453 3.102241 4.204445 3.758115 21 C 2.189358 1.414783 2.593865 2.194185 2.545348 22 H 3.203219 2.224215 3.476857 2.676187 3.400859 6 7 8 9 10 6 C 0.000000 7 O 3.470605 0.000000 8 O 1.208310 4.025424 0.000000 9 O 1.377121 3.756780 2.263225 0.000000 10 O 3.757037 2.266585 4.784320 3.414328 0.000000 11 C 2.406398 4.626069 2.679486 1.453682 4.480328 12 H 2.643361 5.418253 2.560163 2.099486 5.419355 13 H 2.749170 4.255251 2.793026 2.084117 4.510665 14 H 3.253324 5.165844 3.719864 2.001822 4.579058 15 C 4.478112 2.703876 5.369785 3.856260 1.454605 16 H 5.473918 3.176517 6.355978 4.931034 2.052499 17 H 4.623643 3.624955 5.575448 3.711780 2.011381 18 H 4.249488 2.346141 4.941041 3.713657 2.127226 19 C 2.534589 3.921202 3.633549 2.781163 3.103853 20 H 2.907498 4.750158 4.009050 2.771855 3.606739 21 C 3.543424 3.659307 4.589689 3.853441 2.788038 22 H 4.582383 4.533883 5.620198 4.840595 3.473663 11 12 13 14 15 11 C 0.000000 12 H 1.095131 0.000000 13 H 1.094753 1.800674 0.000000 14 H 1.094462 1.816247 1.816321 0.000000 15 C 4.510394 5.569832 4.322113 4.443952 0.000000 16 H 5.598073 6.660007 5.362430 5.504824 1.093524 17 H 4.231545 5.304093 4.209507 3.911585 1.094766 18 H 4.138615 5.186023 3.704568 4.224590 1.098239 19 C 4.219493 4.629922 4.793274 4.553005 4.376885 20 H 4.082227 4.427370 4.851569 4.216748 4.721559 21 C 5.301376 5.840041 5.703997 5.613275 4.231825 22 H 6.284432 6.812059 6.733584 6.511463 4.900958 16 17 18 19 20 16 H 0.000000 17 H 1.815667 0.000000 18 H 1.805901 1.813350 0.000000 19 C 5.143646 4.457108 4.746909 0.000000 20 H 5.539374 4.546623 5.160356 1.077936 0.000000 21 C 4.743346 4.527570 4.745414 1.387254 2.236218 22 H 5.250063 5.156057 5.552039 2.226560 2.804504 21 22 21 C 0.000000 22 H 1.076382 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.499421 1.455508 0.120410 2 6 0 -1.601043 1.280959 0.413863 3 1 0 0.439960 2.196721 0.930769 4 1 0 -2.180435 1.779556 1.199034 5 6 0 -1.486605 -0.182065 0.637308 6 6 0 1.639534 0.520364 0.321326 7 8 0 -1.286920 -0.748259 1.689376 8 8 0 2.483014 0.569824 1.185102 9 8 0 1.641276 -0.459455 -0.646359 10 8 0 -1.746185 -0.869894 -0.526856 11 6 0 2.695522 -1.456201 -0.555505 12 1 0 3.672136 -0.966066 -0.482670 13 1 0 2.513825 -2.086080 0.321263 14 1 0 2.582120 -2.010789 -1.492211 15 6 0 -1.729837 -2.323027 -0.463501 16 1 0 -2.772970 -2.641337 -0.383827 17 1 0 -1.282421 -2.611320 -1.420171 18 1 0 -1.140067 -2.693328 0.385721 19 6 0 -0.074934 1.670532 -1.148997 20 1 0 0.411457 1.552260 -2.103660 21 6 0 -1.414517 1.878860 -0.854732 22 1 0 -2.138330 2.473081 -1.385386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1940462 0.7946368 0.6352889 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0241933937 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.014979 0.001354 0.007256 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147848090456 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9963 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 -0.008265037 0.004000960 0.005417982 2 6 0.003601473 0.003596957 -0.003566151 3 1 0.001210277 0.001215250 -0.000881849 4 1 -0.000097685 -0.000051661 -0.001034818 5 6 0.001285684 0.001927720 0.004941174 6 6 0.000407098 -0.002167042 0.000762619 7 8 -0.000594037 0.000297972 -0.001084247 8 8 -0.000473376 0.001062618 0.000438461 9 8 0.000051835 -0.000042270 -0.000281417 10 8 -0.000250260 -0.001038931 0.000471823 11 6 -0.000071648 -0.000079960 0.000139866 12 1 0.000025472 -0.000003816 0.000005801 13 1 0.000015218 0.000011640 0.000030563 14 1 0.000043174 -0.000033417 0.000000660 15 6 -0.000027797 -0.000139018 0.000685518 16 1 0.000243566 0.000399164 -0.000113143 17 1 -0.000069533 0.000068581 -0.000072731 18 1 0.000012865 -0.001639079 -0.000082941 19 6 -0.003749736 0.003073545 -0.003769181 20 1 -0.000176845 -0.000488881 0.000102506 21 6 0.006400431 -0.009289356 -0.002169894 22 1 0.000478863 -0.000680974 0.000059398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289356 RMS 0.002371113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046703 RMS 0.001379175 Search for a saddle point. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05590 -0.00162 0.00017 0.00109 0.00226 Eigenvalues --- 0.00888 0.00986 0.01348 0.01502 0.01574 Eigenvalues --- 0.02029 0.02596 0.02878 0.03283 0.03454 Eigenvalues --- 0.03679 0.04218 0.04376 0.05251 0.06010 Eigenvalues --- 0.06011 0.06039 0.06044 0.07724 0.08203 Eigenvalues --- 0.08334 0.11266 0.11384 0.12466 0.13024 Eigenvalues --- 0.13357 0.14245 0.14278 0.14856 0.14861 Eigenvalues --- 0.16124 0.17027 0.21281 0.21594 0.23571 Eigenvalues --- 0.24336 0.25719 0.25872 0.25882 0.26279 Eigenvalues --- 0.26303 0.27236 0.27686 0.27703 0.28924 Eigenvalues --- 0.33246 0.35756 0.36934 0.38120 0.40109 Eigenvalues --- 0.50142 0.50657 0.60503 0.91973 0.92340 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64974 0.27901 0.24481 0.23712 0.20145 D30 A7 A2 A3 D21 1 0.15972 0.15421 0.14676 -0.13842 0.13746 RFO step: Lambda0=3.688372805D-04 Lambda=-2.04453183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09830884 RMS(Int)= 0.03423436 Iteration 2 RMS(Cart)= 0.06682646 RMS(Int)= 0.00617953 Iteration 3 RMS(Cart)= 0.00640061 RMS(Int)= 0.00027598 Iteration 4 RMS(Cart)= 0.00003807 RMS(Int)= 0.00027474 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02140 0.00540 0.00000 -0.06475 -0.06489 3.95651 R2 2.07837 -0.00109 0.00000 -0.00736 -0.00736 2.07101 R3 2.81228 -0.00081 0.00000 -0.00675 -0.00675 2.80552 R4 2.66412 0.00490 0.00000 0.05354 0.05327 2.71739 R5 2.07077 -0.00072 0.00000 0.00006 0.00006 2.07084 R6 2.80512 -0.00066 0.00000 -0.00416 -0.00416 2.80096 R7 2.67355 0.00360 0.00000 0.03112 0.03145 2.70501 R8 2.28906 -0.00066 0.00000 -0.00309 -0.00309 2.28598 R9 2.60191 -0.00141 0.00000 -0.00025 -0.00025 2.60166 R10 2.28338 0.00087 0.00000 0.00064 0.00064 2.28401 R11 2.60238 0.00001 0.00000 0.00335 0.00335 2.60573 R12 2.74706 -0.00008 0.00000 -0.00004 -0.00004 2.74702 R13 2.74881 -0.00135 0.00000 -0.00121 -0.00121 2.74760 R14 2.06950 -0.00002 0.00000 -0.00119 -0.00119 2.06831 R15 2.06878 0.00003 0.00000 0.00082 0.00082 2.06960 R16 2.06823 -0.00001 0.00000 -0.00017 -0.00017 2.06806 R17 2.06646 0.00031 0.00000 -0.00038 -0.00038 2.06608 R18 2.06881 0.00011 0.00000 0.00095 0.00095 2.06976 R19 2.07537 -0.00106 0.00000 -0.00252 -0.00252 2.07285 R20 2.03700 0.00006 0.00000 -0.00307 -0.00307 2.03393 R21 2.62153 0.00705 0.00000 0.00422 0.00436 2.62589 R22 2.03407 0.00070 0.00000 -0.00354 -0.00354 2.03053 A1 1.47094 -0.00045 0.00000 0.00666 0.00685 1.47779 A2 2.32680 0.00064 0.00000 -0.01315 -0.01314 2.31366 A3 1.30213 -0.00073 0.00000 -0.00324 -0.00332 1.29881 A4 1.94489 -0.00009 0.00000 0.01253 0.01256 1.95745 A5 2.13960 -0.00049 0.00000 -0.01870 -0.01872 2.12088 A6 2.12883 0.00074 0.00000 0.00562 0.00563 2.13446 A7 2.19367 -0.00035 0.00000 -0.02951 -0.02933 2.16434 A8 1.59630 -0.00100 0.00000 0.01509 0.01357 1.60987 A9 1.27819 0.00211 0.00000 0.03818 0.03774 1.31593 A10 1.96206 -0.00058 0.00000 -0.01511 -0.01475 1.94731 A11 2.11754 -0.00176 0.00000 -0.05223 -0.05227 2.06527 A12 2.14282 0.00242 0.00000 0.06780 0.06757 2.21039 A13 2.21947 0.00233 0.00000 0.02469 0.02461 2.24408 A14 1.92896 -0.00238 0.00000 -0.02745 -0.02754 1.90142 A15 2.13168 0.00007 0.00000 0.00460 0.00450 2.13618 A16 2.22129 0.00125 0.00000 0.01248 0.01248 2.23377 A17 1.93177 -0.00064 0.00000 -0.00691 -0.00692 1.92486 A18 2.13006 -0.00061 0.00000 -0.00555 -0.00555 2.12451 A19 2.03181 -0.00045 0.00000 -0.00463 -0.00463 2.02718 A20 2.04891 -0.00293 0.00000 -0.00732 -0.00732 2.04159 A21 1.92199 -0.00001 0.00000 -0.00656 -0.00656 1.91543 A22 1.90096 -0.00001 0.00000 0.00790 0.00791 1.90887 A23 1.79139 -0.00007 0.00000 -0.00292 -0.00293 1.78846 A24 1.93077 0.00000 0.00000 -0.00056 -0.00056 1.93022 A25 1.95639 0.00004 0.00000 0.00144 0.00143 1.95782 A26 1.95702 0.00003 0.00000 0.00062 0.00062 1.95764 A27 1.85797 0.00097 0.00000 0.03645 0.03651 1.89448 A28 1.80247 0.00036 0.00000 -0.02732 -0.02734 1.77512 A29 1.95687 -0.00223 0.00000 -0.01229 -0.01236 1.94451 A30 1.95721 0.00007 0.00000 0.00028 0.00044 1.95765 A31 1.93669 0.00035 0.00000 -0.00655 -0.00653 1.93015 A32 1.94707 0.00044 0.00000 0.00926 0.00907 1.95614 A33 2.21041 -0.00042 0.00000 -0.00620 -0.00694 2.20347 A34 1.79806 0.00089 0.00000 0.00614 0.00573 1.80379 A35 2.26537 -0.00035 0.00000 0.00836 0.00767 2.27304 A36 1.82766 -0.00252 0.00000 -0.04137 -0.04054 1.78712 A37 2.19778 0.00090 0.00000 0.00620 0.00573 2.20351 A38 2.24935 0.00165 0.00000 0.03702 0.03657 2.28592 D1 -0.08822 0.00005 0.00000 0.01888 0.01878 -0.06944 D2 -2.16883 0.00180 0.00000 0.03867 0.03900 -2.12983 D3 1.95176 -0.00074 0.00000 -0.02131 -0.02157 1.93019 D4 1.90536 -0.00033 0.00000 0.03899 0.03887 1.94423 D5 -0.17525 0.00143 0.00000 0.05879 0.05910 -0.11615 D6 -2.33785 -0.00112 0.00000 -0.00120 -0.00147 -2.33932 D7 -2.28890 0.00016 0.00000 0.04091 0.04084 -2.24806 D8 1.91368 0.00191 0.00000 0.06070 0.06106 1.97475 D9 -0.24892 -0.00063 0.00000 0.00072 0.00049 -0.24843 D10 -1.88394 0.00035 0.00000 0.04695 0.04689 -1.83705 D11 1.26872 0.00023 0.00000 0.04563 0.04557 1.31429 D12 -0.08829 -0.00003 0.00000 0.06210 0.06210 -0.02619 D13 3.06437 -0.00015 0.00000 0.06078 0.06078 3.12515 D14 2.66931 0.00023 0.00000 0.05645 0.05651 2.72581 D15 -0.46122 0.00011 0.00000 0.05513 0.05519 -0.40603 D16 -2.75670 -0.00036 0.00000 -0.05556 -0.05536 -2.81206 D17 0.24949 0.00051 0.00000 0.00513 0.00516 0.25465 D18 2.25906 0.00053 0.00000 -0.07079 -0.07064 2.18842 D19 -1.01794 0.00140 0.00000 -0.01011 -0.01011 -1.02805 D20 -0.45581 0.00010 0.00000 -0.07211 -0.07200 -0.52782 D21 2.55037 0.00097 0.00000 -0.01143 -0.01148 2.53890 D22 1.54567 -0.00119 0.00000 -0.10437 -0.10472 1.44095 D23 -1.67945 -0.00087 0.00000 -0.07958 -0.07984 -1.75929 D24 -0.72196 -0.00001 0.00000 -0.07327 -0.07326 -0.79522 D25 2.33610 0.00032 0.00000 -0.04848 -0.04838 2.28772 D26 2.78361 0.00020 0.00000 -0.06147 -0.06127 2.72235 D27 -0.44151 0.00052 0.00000 -0.03668 -0.03639 -0.47790 D28 0.25223 0.00020 0.00000 0.00101 0.00142 0.25365 D29 -2.76033 -0.00009 0.00000 -0.01551 -0.01498 -2.77531 D30 2.38150 0.00086 0.00000 -0.01465 -0.01469 2.36681 D31 -0.63106 0.00057 0.00000 -0.03116 -0.03109 -0.66215 D32 -1.15557 0.00098 0.00000 -0.01690 -0.01758 -1.17315 D33 2.11505 0.00069 0.00000 -0.03342 -0.03398 2.08107 D34 -3.09789 -0.00058 0.00000 -0.03662 -0.03649 -3.13438 D35 -0.03489 -0.00014 0.00000 -0.01205 -0.01219 -0.04708 D36 -3.12564 0.00004 0.00000 0.00237 0.00236 -3.12328 D37 0.02634 -0.00009 0.00000 0.00100 0.00100 0.02734 D38 -0.90856 -0.00001 0.00000 -0.12726 -0.12724 -1.03580 D39 1.21159 -0.00001 0.00000 -0.12701 -0.12701 1.08457 D40 -2.99450 -0.00002 0.00000 -0.12428 -0.12429 -3.11879 D41 1.72802 -0.00030 0.00000 -0.38335 -0.38323 1.34480 D42 -2.49120 0.00036 0.00000 -0.38011 -0.38040 -2.87159 D43 -0.39284 -0.00003 0.00000 -0.39193 -0.39175 -0.78459 D44 -0.37924 -0.00045 0.00000 0.00772 0.00734 -0.37190 D45 2.62810 -0.00024 0.00000 0.02149 0.02126 2.64936 D46 2.62092 0.00046 0.00000 0.06950 0.06967 2.69058 D47 -0.65493 0.00067 0.00000 0.08326 0.08358 -0.57135 Item Value Threshold Converged? Maximum Force 0.007047 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.789540 0.001800 NO RMS Displacement 0.153963 0.001200 NO Predicted change in Energy=-1.353876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045845 -0.722516 0.148395 2 6 0 0.999452 -0.883472 -0.269223 3 1 0 -0.791748 -1.238306 1.081377 4 1 0 1.736730 -1.296874 0.428188 5 6 0 1.145591 0.584807 -0.409695 6 6 0 -1.935161 0.443918 0.377841 7 8 0 1.292991 1.414622 0.458075 8 8 0 -2.394591 0.834383 1.425356 9 8 0 -2.212850 1.075532 -0.816017 10 8 0 1.165004 0.905979 -1.748306 11 6 0 -3.058810 2.254915 -0.735213 12 1 0 -4.024858 1.987637 -0.295615 13 1 0 -2.559100 3.019679 -0.131176 14 1 0 -3.150543 2.552287 -1.784404 15 6 0 1.312405 2.312227 -2.087065 16 1 0 2.360303 2.594092 -1.953571 17 1 0 1.013550 2.319507 -3.140747 18 1 0 0.661526 2.943257 -1.469520 19 6 0 -0.962534 -1.386512 -1.124382 20 1 0 -1.752327 -1.471839 -1.850597 21 6 0 0.370369 -1.772228 -1.198391 22 1 0 0.838917 -2.593350 -1.709067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093694 0.000000 3 H 1.095929 2.271217 0.000000 4 H 2.854978 1.095839 2.612142 0.000000 5 C 2.612078 1.482205 3.049643 2.142946 0.000000 6 C 1.484620 3.285211 2.152263 4.063948 3.182938 7 O 3.183302 2.428243 3.431132 2.747727 1.209688 8 O 2.423567 4.164391 2.642625 4.754410 3.995321 9 O 2.350525 3.802047 3.312625 4.772372 3.418338 10 O 3.337263 2.327494 4.053880 3.149057 1.376738 11 C 3.701066 5.151322 4.543365 6.079960 4.535660 12 H 4.051740 5.786852 4.770306 6.671417 5.358591 13 H 4.046248 5.283648 4.766996 6.115527 4.441948 14 H 4.346240 5.596667 5.305207 6.602806 4.921135 15 C 4.446154 3.689848 5.203150 4.419520 2.413581 16 H 5.198075 4.096631 5.816666 4.604479 2.810035 17 H 4.930868 4.301734 5.808912 5.132104 3.238095 18 H 4.355532 4.024768 5.109261 4.768235 2.630557 19 C 1.437983 2.198576 2.217319 3.115211 2.973394 20 H 2.248682 3.227880 3.094143 4.170971 3.834569 21 C 2.218421 1.431428 2.613987 2.176848 2.603580 22 H 3.240758 2.241117 3.504538 2.656083 3.447187 6 7 8 9 10 6 C 0.000000 7 O 3.371894 0.000000 8 O 1.208647 3.856238 0.000000 9 O 1.378892 3.745559 2.261622 0.000000 10 O 3.787482 2.267866 4.769483 3.508248 0.000000 11 C 2.404410 4.590012 2.669673 1.453658 4.548252 12 H 2.683924 5.401474 2.636192 2.094309 5.496814 13 H 2.698693 4.214502 2.688005 2.090120 4.577312 14 H 3.255408 5.105683 3.718227 1.999462 4.619046 15 C 4.484755 2.698853 5.316290 3.946188 1.453966 16 H 5.339451 2.889003 6.092843 4.951139 2.078605 17 H 4.959152 3.721347 5.888150 4.166713 1.989948 18 H 4.049966 2.539901 4.708238 3.489627 2.117006 19 C 2.559912 3.929111 3.672101 2.778496 3.189234 20 H 2.944399 4.789111 4.057465 2.787747 3.765010 21 C 3.565288 3.708251 4.617735 3.863802 2.847217 22 H 4.612558 4.578922 5.659464 4.855050 3.514708 11 12 13 14 15 11 C 0.000000 12 H 1.094501 0.000000 13 H 1.095187 1.800166 0.000000 14 H 1.094370 1.816521 1.816982 0.000000 15 C 4.575840 5.639240 4.394831 4.479637 0.000000 16 H 5.564730 6.624718 5.263342 5.513600 1.093324 17 H 4.730209 5.795728 4.723514 4.385604 1.095269 18 H 3.854079 4.924780 3.488472 3.844982 1.096906 19 C 4.219694 4.631368 4.790616 4.553807 4.447783 20 H 4.103617 4.421576 4.876578 4.260631 4.875208 21 C 5.309584 5.854025 5.716914 5.607287 4.284851 22 H 6.296534 6.829319 6.748507 6.511456 4.942849 16 17 18 19 20 16 H 0.000000 17 H 1.816185 0.000000 18 H 1.800573 1.818236 0.000000 19 C 5.251095 4.658885 4.637196 0.000000 20 H 5.784126 4.867121 5.046283 1.076309 0.000000 21 C 4.857456 4.574792 4.732239 1.389563 2.240858 22 H 5.411464 5.120192 5.544625 2.245782 2.827077 21 22 21 C 0.000000 22 H 1.074508 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.502273 1.443915 0.179998 2 6 0 -1.570132 1.256352 0.411326 3 1 0 0.428415 2.151743 1.013415 4 1 0 -2.145648 1.749677 1.202701 5 6 0 -1.470899 -0.204791 0.639684 6 6 0 1.623121 0.486468 0.356321 7 8 0 -1.209517 -0.792066 1.664443 8 8 0 2.423430 0.436443 1.260661 9 8 0 1.667628 -0.397464 -0.701047 10 8 0 -1.805082 -0.862525 -0.522690 11 6 0 2.708323 -1.410868 -0.645496 12 1 0 3.690719 -0.930154 -0.603716 13 1 0 2.551781 -2.044454 0.233992 14 1 0 2.555624 -1.957952 -1.580925 15 6 0 -1.774455 -2.315807 -0.490287 16 1 0 -2.670009 -2.671066 0.026561 17 1 0 -1.788086 -2.562232 -1.557388 18 1 0 -0.869608 -2.686295 0.006898 19 6 0 -0.058886 1.740694 -1.110280 20 1 0 0.464119 1.724136 -2.050830 21 6 0 -1.406581 1.939196 -0.836056 22 1 0 -2.145566 2.540531 -1.332912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1832892 0.7931281 0.6370683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6600686123 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.017041 -0.003902 0.002089 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147883030208 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9963 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 0.007173666 -0.004873866 -0.010294443 2 6 -0.002845653 -0.002550542 0.004138378 3 1 -0.001511176 -0.000766288 0.000600424 4 1 0.000385530 0.000048394 0.001590056 5 6 -0.001055483 -0.000159955 -0.003408040 6 6 0.001286414 -0.000456458 -0.000529026 7 8 0.000281850 -0.000876007 -0.000597752 8 8 0.000305793 -0.000354055 -0.000182891 9 8 0.000051099 0.000361908 0.000200137 10 8 -0.000237452 0.001953577 0.000475808 11 6 0.000026374 -0.000126105 -0.000241656 12 1 -0.000061639 -0.000011190 -0.000005531 13 1 -0.000038579 -0.000041393 -0.000027546 14 1 -0.000128415 0.000131475 -0.000063356 15 6 0.000050052 -0.000386737 -0.000384180 16 1 0.000305696 0.000052336 0.000089654 17 1 -0.000038751 0.001156709 -0.000328063 18 1 0.000180879 -0.002048790 -0.000136101 19 6 0.002916087 -0.000795481 0.007106713 20 1 0.000118105 0.000253905 0.000501419 21 6 -0.006555372 0.008519648 0.001988742 22 1 -0.000609027 0.000968917 -0.000492745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010294443 RMS 0.002542711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008902645 RMS 0.001552422 Search for a saddle point. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05755 -0.00088 0.00016 0.00108 0.00232 Eigenvalues --- 0.00912 0.01005 0.01357 0.01502 0.01574 Eigenvalues --- 0.02030 0.02598 0.02900 0.03295 0.03461 Eigenvalues --- 0.03699 0.04231 0.04390 0.05371 0.06007 Eigenvalues --- 0.06011 0.06038 0.06044 0.07855 0.08329 Eigenvalues --- 0.08350 0.11266 0.11374 0.12469 0.13043 Eigenvalues --- 0.13395 0.14245 0.14262 0.14852 0.14858 Eigenvalues --- 0.16137 0.17033 0.21281 0.21592 0.23731 Eigenvalues --- 0.24338 0.25781 0.25876 0.25886 0.26278 Eigenvalues --- 0.26304 0.27242 0.27686 0.27702 0.28995 Eigenvalues --- 0.33253 0.35771 0.36934 0.38125 0.40105 Eigenvalues --- 0.50142 0.50655 0.60691 0.91973 0.92343 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.65049 0.27979 0.24267 0.24055 0.20508 D30 A7 A2 D21 A3 1 0.15953 0.15271 0.14583 0.13869 -0.13598 RFO step: Lambda0=3.675864058D-04 Lambda=-1.58281818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08022014 RMS(Int)= 0.03420799 Iteration 2 RMS(Cart)= 0.06512070 RMS(Int)= 0.00603865 Iteration 3 RMS(Cart)= 0.00630895 RMS(Int)= 0.00023907 Iteration 4 RMS(Cart)= 0.00004017 RMS(Int)= 0.00023751 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95651 -0.00553 0.00000 0.06312 0.06302 4.01952 R2 2.07101 0.00052 0.00000 0.00508 0.00508 2.07609 R3 2.80552 -0.00138 0.00000 -0.00084 -0.00084 2.80468 R4 2.71739 -0.00890 0.00000 -0.05946 -0.05980 2.65759 R5 2.07084 0.00125 0.00000 0.00273 0.00273 2.07357 R6 2.80096 0.00005 0.00000 -0.00050 -0.00050 2.80046 R7 2.70501 -0.00287 0.00000 -0.03150 -0.03116 2.67385 R8 2.28598 -0.00100 0.00000 -0.00009 -0.00009 2.28589 R9 2.60166 0.00045 0.00000 0.00586 0.00586 2.60752 R10 2.28401 -0.00039 0.00000 -0.00055 -0.00055 2.28346 R11 2.60573 0.00029 0.00000 0.00096 0.00096 2.60669 R12 2.74702 0.00006 0.00000 -0.00075 -0.00075 2.74626 R13 2.74760 -0.00096 0.00000 -0.00192 -0.00192 2.74568 R14 2.06831 0.00005 0.00000 -0.00086 -0.00086 2.06745 R15 2.06960 -0.00006 0.00000 0.00020 0.00020 2.06981 R16 2.06806 0.00011 0.00000 0.00059 0.00059 2.06865 R17 2.06608 0.00032 0.00000 0.00142 0.00142 2.06750 R18 2.06976 0.00033 0.00000 -0.00009 -0.00009 2.06966 R19 2.07285 -0.00136 0.00000 -0.00545 -0.00545 2.06741 R20 2.03393 -0.00045 0.00000 0.00264 0.00264 2.03657 R21 2.62589 -0.00643 0.00000 -0.00398 -0.00382 2.62207 R22 2.03053 -0.00077 0.00000 0.00322 0.00322 2.03374 A1 1.47779 0.00025 0.00000 -0.01112 -0.01083 1.46697 A2 2.31366 -0.00101 0.00000 0.00754 0.00747 2.32113 A3 1.29881 0.00161 0.00000 0.00419 0.00406 1.30287 A4 1.95745 0.00018 0.00000 -0.01312 -0.01321 1.94424 A5 2.12088 0.00077 0.00000 0.02599 0.02588 2.14676 A6 2.13446 -0.00119 0.00000 -0.00730 -0.00715 2.12731 A7 2.16434 0.00059 0.00000 0.03434 0.03438 2.19872 A8 1.60987 0.00133 0.00000 -0.01607 -0.01726 1.59261 A9 1.31593 -0.00291 0.00000 -0.03582 -0.03624 1.27970 A10 1.94731 0.00034 0.00000 0.01302 0.01331 1.96062 A11 2.06527 0.00217 0.00000 0.03911 0.03926 2.10452 A12 2.21039 -0.00247 0.00000 -0.05134 -0.05176 2.15862 A13 2.24408 -0.00148 0.00000 -0.00881 -0.00884 2.23524 A14 1.90142 0.00249 0.00000 0.01975 0.01972 1.92114 A15 2.13618 -0.00102 0.00000 -0.01175 -0.01179 2.12439 A16 2.23377 -0.00049 0.00000 -0.00185 -0.00185 2.23193 A17 1.92486 0.00026 0.00000 0.00216 0.00216 1.92702 A18 2.12451 0.00023 0.00000 -0.00030 -0.00030 2.12421 A19 2.02718 0.00057 0.00000 0.00050 0.00050 2.02768 A20 2.04159 -0.00178 0.00000 -0.01832 -0.01832 2.02327 A21 1.91543 -0.00004 0.00000 -0.00812 -0.00812 1.90731 A22 1.90887 -0.00002 0.00000 0.01043 0.01043 1.91930 A23 1.78846 0.00025 0.00000 -0.00068 -0.00070 1.78776 A24 1.93022 -0.00002 0.00000 -0.00085 -0.00084 1.92937 A25 1.95782 -0.00011 0.00000 -0.00051 -0.00052 1.95730 A26 1.95764 -0.00005 0.00000 -0.00011 -0.00012 1.95752 A27 1.89448 0.00019 0.00000 0.03220 0.03223 1.92671 A28 1.77512 0.00229 0.00000 -0.00169 -0.00182 1.77330 A29 1.94451 -0.00290 0.00000 -0.03369 -0.03367 1.91084 A30 1.95765 -0.00014 0.00000 0.00077 0.00065 1.95829 A31 1.93015 0.00061 0.00000 -0.00028 -0.00014 1.93001 A32 1.95614 -0.00005 0.00000 0.00283 0.00266 1.95880 A33 2.20347 -0.00016 0.00000 0.00272 0.00236 2.20583 A34 1.80379 -0.00038 0.00000 -0.00107 -0.00141 1.80237 A35 2.27304 0.00047 0.00000 -0.00502 -0.00530 2.26775 A36 1.78712 0.00203 0.00000 0.03811 0.03881 1.82593 A37 2.20351 -0.00044 0.00000 -0.00547 -0.00586 2.19766 A38 2.28592 -0.00162 0.00000 -0.03373 -0.03408 2.25185 D1 -0.06944 0.00007 0.00000 0.01312 0.01306 -0.05638 D2 -2.12983 -0.00164 0.00000 -0.00469 -0.00435 -2.13417 D3 1.93019 0.00090 0.00000 0.03876 0.03846 1.96865 D4 1.94423 0.00023 0.00000 -0.01352 -0.01359 1.93065 D5 -0.11615 -0.00149 0.00000 -0.03134 -0.03100 -0.14715 D6 -2.33932 0.00105 0.00000 0.01212 0.01182 -2.32751 D7 -2.24806 -0.00017 0.00000 -0.01824 -0.01820 -2.26626 D8 1.97475 -0.00189 0.00000 -0.03605 -0.03561 1.93913 D9 -0.24843 0.00065 0.00000 0.00740 0.00720 -0.24123 D10 -1.83705 0.00013 0.00000 0.03331 0.03317 -1.80387 D11 1.31429 0.00026 0.00000 0.03204 0.03190 1.34620 D12 -0.02619 0.00005 0.00000 0.00774 0.00784 -0.01834 D13 3.12515 0.00017 0.00000 0.00647 0.00657 3.13173 D14 2.72581 -0.00037 0.00000 0.02837 0.02839 2.75421 D15 -0.40603 -0.00025 0.00000 0.02710 0.02713 -0.37891 D16 -2.81206 0.00026 0.00000 0.03129 0.03147 -2.78058 D17 0.25465 -0.00053 0.00000 -0.01273 -0.01253 0.24212 D18 2.18842 -0.00086 0.00000 0.05461 0.05483 2.24325 D19 -1.02805 -0.00164 0.00000 0.01059 0.01082 -1.01723 D20 -0.52782 -0.00021 0.00000 0.04149 0.04150 -0.48632 D21 2.53890 -0.00100 0.00000 -0.00252 -0.00251 2.53639 D22 1.44095 0.00142 0.00000 0.03659 0.03620 1.47715 D23 -1.75929 0.00111 0.00000 0.02073 0.02034 -1.73895 D24 -0.79522 -0.00008 0.00000 0.00153 0.00155 -0.79366 D25 2.28772 -0.00039 0.00000 -0.01433 -0.01431 2.27342 D26 2.72235 -0.00078 0.00000 -0.01153 -0.01117 2.71118 D27 -0.47790 -0.00109 0.00000 -0.02739 -0.02703 -0.50493 D28 0.25365 -0.00065 0.00000 -0.01037 -0.00995 0.24371 D29 -2.77531 -0.00027 0.00000 0.00084 0.00135 -2.77396 D30 2.36681 -0.00131 0.00000 0.01254 0.01255 2.37936 D31 -0.66215 -0.00092 0.00000 0.02375 0.02384 -0.63831 D32 -1.17315 -0.00100 0.00000 0.01975 0.01923 -1.15392 D33 2.08107 -0.00061 0.00000 0.03096 0.03052 2.11160 D34 -3.13438 0.00017 0.00000 0.02618 0.02617 -3.10821 D35 -0.04708 -0.00014 0.00000 0.01152 0.01152 -0.03556 D36 -3.12328 -0.00035 0.00000 -0.02367 -0.02367 3.13623 D37 0.02734 -0.00023 0.00000 -0.02484 -0.02484 0.00251 D38 -1.03580 0.00002 0.00000 -0.14648 -0.14646 -1.18226 D39 1.08457 -0.00004 0.00000 -0.14603 -0.14605 0.93853 D40 -3.11879 0.00002 0.00000 -0.14183 -0.14183 3.02257 D41 1.34480 -0.00069 0.00000 -0.40285 -0.40307 0.94173 D42 -2.87159 0.00036 0.00000 -0.38938 -0.38942 3.02218 D43 -0.78459 0.00027 0.00000 -0.40256 -0.40230 -1.18690 D44 -0.37190 0.00058 0.00000 0.00459 0.00449 -0.36740 D45 2.64936 0.00030 0.00000 -0.00434 -0.00438 2.64498 D46 2.69058 -0.00029 0.00000 -0.04143 -0.04124 2.64934 D47 -0.57135 -0.00057 0.00000 -0.05036 -0.05012 -0.62147 Item Value Threshold Converged? Maximum Force 0.008903 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.718076 0.001800 NO RMS Displacement 0.133277 0.001200 NO Predicted change in Energy=-1.065418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038732 -0.710861 0.157503 2 6 0 1.033966 -0.906252 -0.278441 3 1 0 -0.771141 -1.210993 1.098368 4 1 0 1.797856 -1.318266 0.392937 5 6 0 1.168622 0.559228 -0.452754 6 6 0 -1.916146 0.461750 0.398124 7 8 0 1.352237 1.397975 0.399313 8 8 0 -2.340296 0.866647 1.454662 9 8 0 -2.228980 1.081160 -0.794023 10 8 0 1.149800 0.880255 -1.794596 11 6 0 -3.092607 2.246474 -0.703735 12 1 0 -4.090431 1.932654 -0.383112 13 1 0 -2.671767 2.970093 0.002622 14 1 0 -3.088838 2.622792 -1.731692 15 6 0 1.317381 2.287862 -2.113386 16 1 0 2.225878 2.679092 -1.645871 17 1 0 1.393539 2.258810 -3.205568 18 1 0 0.439502 2.845795 -1.774374 19 6 0 -0.980102 -1.350521 -1.093569 20 1 0 -1.768025 -1.392563 -1.827640 21 6 0 0.346915 -1.744758 -1.187793 22 1 0 0.769839 -2.578629 -1.720732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127040 0.000000 3 H 1.098619 2.290607 0.000000 4 H 2.910430 1.097285 2.666249 0.000000 5 C 2.618769 1.481940 3.049974 2.153164 0.000000 6 C 1.484173 3.321494 2.144632 4.118530 3.201451 7 O 3.197247 2.422830 3.435713 2.752560 1.209640 8 O 2.421822 4.187178 2.627886 4.798480 4.005652 9 O 2.352325 3.855184 3.310650 4.835446 3.454357 10 O 3.336466 2.346007 4.053710 3.168402 1.379838 11 C 3.702157 5.210485 4.537716 6.150341 4.589975 12 H 4.073488 5.859162 4.805725 6.770721 5.435880 13 H 4.029914 5.370055 4.721707 6.206440 4.557217 14 H 4.345715 5.618149 5.298950 6.627652 4.901015 15 C 4.438529 3.694551 5.188379 4.417768 2.401667 16 H 5.040002 4.018110 5.625454 4.507640 2.652385 17 H 5.103443 4.326081 5.937107 5.090009 3.243016 18 H 4.308959 4.082776 5.116232 4.886898 2.739833 19 C 1.406337 2.217718 2.206291 3.150840 2.945301 20 H 2.222021 3.238466 3.096493 4.201427 3.784665 21 C 2.190612 1.414939 2.600286 2.187655 2.554180 22 H 3.207375 2.224143 3.491758 2.667008 3.407776 6 7 8 9 10 6 C 0.000000 7 O 3.399830 0.000000 8 O 1.208354 3.876967 0.000000 9 O 1.379402 3.788078 2.261635 0.000000 10 O 3.792517 2.263239 4.768504 3.529541 0.000000 11 C 2.404870 4.657607 2.669939 1.453259 4.588524 12 H 2.738870 5.524555 2.752591 2.087795 5.528096 13 H 2.649372 4.338378 2.577359 2.097325 4.711877 14 H 3.252911 5.075875 3.714460 1.998802 4.583279 15 C 4.483086 2.665853 5.303718 3.971590 1.452952 16 H 5.123562 2.566571 5.809321 4.808825 2.101400 17 H 5.212489 3.706469 6.131671 4.508332 1.987628 18 H 3.994058 2.766619 4.697977 3.346017 2.090043 19 C 2.526985 3.901631 3.641352 2.750000 3.162954 20 H 2.900765 4.741566 4.025547 2.720321 3.698715 21 C 3.536276 3.661468 4.585096 3.843969 2.811321 22 H 4.576895 4.543914 5.623700 4.821386 3.480474 11 12 13 14 15 11 C 0.000000 12 H 1.094045 0.000000 13 H 1.095295 1.799356 0.000000 14 H 1.094680 1.816080 1.817254 0.000000 15 C 4.629992 5.688976 4.566862 4.435384 0.000000 16 H 5.418585 6.484404 5.175822 5.315707 1.094075 17 H 5.136617 6.176291 5.227344 4.732494 1.095219 18 H 3.739151 4.825944 3.585131 3.535638 1.094024 19 C 4.189633 4.578006 4.767711 4.543258 4.422249 20 H 4.032403 4.305497 4.816573 4.228101 4.811123 21 C 5.290988 5.819012 5.723578 5.583522 4.249770 22 H 6.263737 6.764845 6.752993 6.476442 4.912913 16 17 18 19 20 16 H 0.000000 17 H 1.817163 0.000000 18 H 1.798734 1.817430 0.000000 19 C 5.178912 4.808532 4.481946 0.000000 20 H 5.706372 5.022619 4.779089 1.077706 0.000000 21 C 4.828125 4.603846 4.628804 1.387542 2.237501 22 H 5.456124 5.098486 5.434738 2.227976 2.803379 21 22 21 C 0.000000 22 H 1.076211 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.508345 1.439397 0.165960 2 6 0 -1.599831 1.279644 0.399139 3 1 0 0.432464 2.146718 1.003160 4 1 0 -2.202307 1.774435 1.171304 5 6 0 -1.497670 -0.182827 0.615674 6 6 0 1.624145 0.481397 0.365943 7 8 0 -1.265646 -0.769639 1.647685 8 8 0 2.402972 0.431646 1.288478 9 8 0 1.692957 -0.404043 -0.689525 10 8 0 -1.804623 -0.856560 -0.548721 11 6 0 2.751219 -1.397939 -0.624613 12 1 0 3.720394 -0.900957 -0.727787 13 1 0 2.696778 -1.940785 0.325137 14 1 0 2.523788 -2.040601 -1.481108 15 6 0 -1.785899 -2.307097 -0.467103 16 1 0 -2.429976 -2.651437 0.347510 17 1 0 -2.176828 -2.588134 -1.450820 18 1 0 -0.758268 -2.650848 -0.316444 19 6 0 -0.027907 1.699808 -1.107776 20 1 0 0.492769 1.624105 -2.048316 21 6 0 -1.375678 1.905470 -0.849921 22 1 0 -2.084435 2.509149 -1.389796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993608 0.7846767 0.6353315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8572081698 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004942 0.003639 0.001021 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148194182537 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9963 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 -0.006965231 0.004519756 0.008894841 2 6 0.005299276 0.001309422 -0.002122957 3 1 0.001454683 0.000393213 -0.000492985 4 1 -0.000246529 0.000278013 -0.000918769 5 6 -0.000923642 0.000919390 0.002006353 6 6 -0.001660676 0.000089738 0.000730464 7 8 0.000660003 0.000452728 0.000490073 8 8 0.000017768 0.000352280 0.000331617 9 8 0.000045175 0.000206771 0.000300156 10 8 0.000529919 -0.001036945 0.002202347 11 6 -0.000009862 0.000096237 -0.000554965 12 1 -0.000039812 -0.000117935 -0.000023830 13 1 0.000176462 0.000053687 0.000073492 14 1 -0.000180769 0.000186302 0.000050976 15 6 -0.000328802 0.000041458 -0.001798071 16 1 0.000319153 -0.000333703 0.000288171 17 1 0.000025747 0.001199211 -0.000381685 18 1 -0.000366722 -0.000443916 0.000064794 19 6 -0.003463113 0.000379993 -0.006295399 20 1 -0.000055312 0.000005000 -0.000689964 21 6 0.005349329 -0.007690992 -0.002416278 22 1 0.000362956 -0.000859709 0.000261619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008894841 RMS 0.002319664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008092518 RMS 0.001400928 Search for a saddle point. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05917 -0.00053 0.00017 0.00108 0.00241 Eigenvalues --- 0.00916 0.01018 0.01360 0.01506 0.01581 Eigenvalues --- 0.02034 0.02596 0.02898 0.03294 0.03468 Eigenvalues --- 0.03698 0.04230 0.04386 0.05425 0.06004 Eigenvalues --- 0.06011 0.06038 0.06044 0.07916 0.08252 Eigenvalues --- 0.08343 0.11265 0.11365 0.12470 0.13045 Eigenvalues --- 0.13406 0.14244 0.14256 0.14835 0.14856 Eigenvalues --- 0.16144 0.17043 0.21281 0.21591 0.23840 Eigenvalues --- 0.24336 0.25828 0.25874 0.25890 0.26277 Eigenvalues --- 0.26306 0.27243 0.27686 0.27701 0.29060 Eigenvalues --- 0.33267 0.35787 0.36941 0.38132 0.40125 Eigenvalues --- 0.50143 0.50654 0.60813 0.91973 0.92345 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 -0.64906 -0.27583 -0.24415 -0.23737 -0.21070 D30 A7 A2 A3 D21 1 -0.15906 -0.15257 -0.14608 0.13775 -0.13735 RFO step: Lambda0=4.164552395D-04 Lambda=-1.05775789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09171562 RMS(Int)= 0.03372035 Iteration 2 RMS(Cart)= 0.06519791 RMS(Int)= 0.00597264 Iteration 3 RMS(Cart)= 0.00613243 RMS(Int)= 0.00016325 Iteration 4 RMS(Cart)= 0.00003208 RMS(Int)= 0.00016153 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01952 0.00611 0.00000 -0.03706 -0.03725 3.98228 R2 2.07609 -0.00025 0.00000 -0.00267 -0.00267 2.07342 R3 2.80468 0.00181 0.00000 -0.00104 -0.00104 2.80364 R4 2.65759 0.00809 0.00000 0.05437 0.05421 2.71181 R5 2.07357 -0.00084 0.00000 -0.00466 -0.00466 2.06891 R6 2.80046 0.00044 0.00000 0.00274 0.00274 2.80320 R7 2.67385 0.00350 0.00000 0.03480 0.03496 2.70881 R8 2.28589 0.00076 0.00000 -0.00008 -0.00008 2.28581 R9 2.60752 -0.00050 0.00000 -0.00359 -0.00359 2.60393 R10 2.28346 0.00040 0.00000 0.00092 0.00092 2.28438 R11 2.60669 0.00033 0.00000 0.00020 0.00020 2.60690 R12 2.74626 0.00018 0.00000 -0.00026 -0.00026 2.74600 R13 2.74568 0.00081 0.00000 0.00068 0.00068 2.74637 R14 2.06745 0.00006 0.00000 -0.00023 -0.00023 2.06721 R15 2.06981 0.00015 0.00000 0.00139 0.00139 2.07120 R16 2.06865 0.00002 0.00000 -0.00022 -0.00022 2.06843 R17 2.06750 0.00027 0.00000 0.00306 0.00306 2.07056 R18 2.06966 0.00035 0.00000 -0.00079 -0.00079 2.06888 R19 2.06741 0.00009 0.00000 -0.00033 -0.00033 2.06708 R20 2.03657 0.00051 0.00000 -0.00163 -0.00163 2.03494 R21 2.62207 0.00613 0.00000 -0.00152 -0.00125 2.62082 R22 2.03374 0.00068 0.00000 -0.00270 -0.00270 2.03105 A1 1.46697 -0.00030 0.00000 0.00722 0.00755 1.47452 A2 2.32113 0.00083 0.00000 -0.00696 -0.00704 2.31409 A3 1.30287 -0.00118 0.00000 -0.00410 -0.00413 1.29874 A4 1.94424 -0.00007 0.00000 0.01425 0.01413 1.95837 A5 2.14676 -0.00065 0.00000 -0.03828 -0.03837 2.10839 A6 2.12731 0.00089 0.00000 0.01713 0.01726 2.14458 A7 2.19872 -0.00038 0.00000 -0.04540 -0.04559 2.15314 A8 1.59261 -0.00130 0.00000 0.01193 0.01164 1.60425 A9 1.27970 0.00224 0.00000 0.02610 0.02592 1.30562 A10 1.96062 -0.00005 0.00000 -0.00267 -0.00276 1.95786 A11 2.10452 -0.00151 0.00000 -0.01579 -0.01557 2.08896 A12 2.15862 0.00157 0.00000 0.02361 0.02330 2.18192 A13 2.23524 0.00083 0.00000 0.00114 0.00114 2.23638 A14 1.92114 -0.00165 0.00000 -0.00712 -0.00712 1.91401 A15 2.12439 0.00082 0.00000 0.00589 0.00589 2.13029 A16 2.23193 0.00016 0.00000 -0.00050 -0.00052 2.23141 A17 1.92702 -0.00010 0.00000 0.00153 0.00151 1.92853 A18 2.12421 -0.00006 0.00000 -0.00094 -0.00096 2.12325 A19 2.02768 0.00060 0.00000 0.00320 0.00320 2.03088 A20 2.02327 0.00134 0.00000 0.00435 0.00435 2.02762 A21 1.90731 -0.00019 0.00000 -0.00746 -0.00746 1.89985 A22 1.91930 -0.00021 0.00000 0.00443 0.00443 1.92373 A23 1.78776 0.00047 0.00000 0.00409 0.00408 1.79185 A24 1.92937 0.00011 0.00000 0.00136 0.00136 1.93074 A25 1.95730 -0.00010 0.00000 -0.00152 -0.00152 1.95577 A26 1.95752 -0.00007 0.00000 -0.00087 -0.00088 1.95664 A27 1.92671 -0.00086 0.00000 0.01931 0.01929 1.94601 A28 1.77330 0.00221 0.00000 0.00758 0.00750 1.78080 A29 1.91084 -0.00108 0.00000 -0.02873 -0.02871 1.88213 A30 1.95829 -0.00022 0.00000 -0.00021 -0.00033 1.95796 A31 1.93001 0.00038 0.00000 0.00258 0.00264 1.93266 A32 1.95880 -0.00039 0.00000 -0.00071 -0.00074 1.95806 A33 2.20583 0.00021 0.00000 -0.00344 -0.00393 2.20190 A34 1.80237 0.00030 0.00000 0.00425 0.00411 1.80649 A35 2.26775 -0.00044 0.00000 0.00474 0.00431 2.27205 A36 1.82593 -0.00160 0.00000 -0.02794 -0.02763 1.79829 A37 2.19766 0.00048 0.00000 0.00487 0.00436 2.20201 A38 2.25185 0.00116 0.00000 0.02748 0.02707 2.27892 D1 -0.05638 -0.00025 0.00000 -0.04103 -0.04096 -0.09734 D2 -2.13417 0.00106 0.00000 -0.02815 -0.02809 -2.16226 D3 1.96865 -0.00065 0.00000 -0.04423 -0.04441 1.92424 D4 1.93065 -0.00039 0.00000 -0.01614 -0.01606 1.91459 D5 -0.14715 0.00092 0.00000 -0.00326 -0.00319 -0.15033 D6 -2.32751 -0.00079 0.00000 -0.01934 -0.01951 -2.34702 D7 -2.26626 -0.00007 0.00000 0.00233 0.00248 -2.26377 D8 1.93913 0.00125 0.00000 0.01521 0.01536 1.95449 D9 -0.24123 -0.00046 0.00000 -0.00087 -0.00097 -0.24219 D10 -1.80387 0.00004 0.00000 0.01422 0.01409 -1.78978 D11 1.34620 -0.00023 0.00000 0.00306 0.00293 1.34913 D12 -0.01834 0.00002 0.00000 0.03562 0.03574 0.01740 D13 3.13173 -0.00025 0.00000 0.02446 0.02459 -3.12687 D14 2.75421 0.00032 0.00000 0.00823 0.00823 2.76244 D15 -0.37891 0.00006 0.00000 -0.00293 -0.00293 -0.38184 D16 -2.78058 -0.00011 0.00000 -0.03947 -0.03931 -2.81989 D17 0.24212 0.00039 0.00000 0.00641 0.00645 0.24857 D18 2.24325 0.00087 0.00000 -0.06468 -0.06435 2.17890 D19 -1.01723 0.00137 0.00000 -0.01880 -0.01859 -1.03582 D20 -0.48632 0.00035 0.00000 -0.04704 -0.04699 -0.53330 D21 2.53639 0.00086 0.00000 -0.00116 -0.00123 2.53516 D22 1.47715 -0.00076 0.00000 0.04934 0.04915 1.52630 D23 -1.73895 -0.00081 0.00000 0.04818 0.04798 -1.69097 D24 -0.79366 0.00041 0.00000 0.09567 0.09576 -0.69790 D25 2.27342 0.00036 0.00000 0.09450 0.09460 2.36802 D26 2.71118 0.00073 0.00000 0.08455 0.08465 2.79582 D27 -0.50493 0.00068 0.00000 0.08339 0.08348 -0.42144 D28 0.24371 0.00046 0.00000 0.00402 0.00418 0.24788 D29 -2.77396 0.00008 0.00000 -0.03270 -0.03228 -2.80624 D30 2.37936 0.00113 0.00000 -0.03574 -0.03571 2.34365 D31 -0.63831 0.00075 0.00000 -0.07245 -0.07217 -0.71048 D32 -1.15392 0.00114 0.00000 -0.02026 -0.02050 -1.17442 D33 2.11160 0.00076 0.00000 -0.05698 -0.05696 2.05464 D34 -3.10821 -0.00068 0.00000 -0.07730 -0.07730 3.09768 D35 -0.03556 -0.00072 0.00000 -0.07857 -0.07857 -0.11413 D36 3.13623 0.00016 0.00000 -0.02282 -0.02282 3.11341 D37 0.00251 -0.00008 0.00000 -0.03317 -0.03317 -0.03067 D38 -1.18226 0.00008 0.00000 -0.09696 -0.09696 -1.27922 D39 0.93853 -0.00004 0.00000 -0.09726 -0.09727 0.84126 D40 3.02257 0.00003 0.00000 -0.09402 -0.09401 2.92856 D41 0.94173 -0.00047 0.00000 -0.39845 -0.39860 0.54312 D42 3.02218 0.00009 0.00000 -0.38604 -0.38597 2.63621 D43 -1.18690 0.00032 0.00000 -0.39527 -0.39519 -1.58209 D44 -0.36740 -0.00041 0.00000 0.00181 0.00172 -0.36569 D45 2.64498 -0.00009 0.00000 0.03767 0.03795 2.68292 D46 2.64934 0.00019 0.00000 0.04919 0.04928 2.69862 D47 -0.62147 0.00050 0.00000 0.08506 0.08551 -0.53595 Item Value Threshold Converged? Maximum Force 0.008093 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.719178 0.001800 NO RMS Displacement 0.142105 0.001200 NO Predicted change in Energy=-6.193183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019796 -0.698034 0.159540 2 6 0 1.028497 -0.919169 -0.283669 3 1 0 -0.768238 -1.229587 1.085839 4 1 0 1.754954 -1.338495 0.419931 5 6 0 1.199432 0.543806 -0.459547 6 6 0 -1.870282 0.491731 0.409066 7 8 0 1.453601 1.372869 0.383768 8 8 0 -2.268879 0.908967 1.471294 9 8 0 -2.180365 1.121474 -0.778502 10 8 0 1.120157 0.862354 -1.797816 11 6 0 -3.042594 2.287369 -0.684614 12 1 0 -4.062171 1.956376 -0.466507 13 1 0 -2.680724 2.964154 0.097877 14 1 0 -2.958446 2.729077 -1.682555 15 6 0 1.212947 2.274814 -2.127160 16 1 0 1.845306 2.813090 -1.412368 17 1 0 1.653024 2.247081 -3.129236 18 1 0 0.198910 2.684948 -2.132517 19 6 0 -0.969783 -1.367637 -1.108699 20 1 0 -1.773484 -1.438559 -1.821878 21 6 0 0.349638 -1.784356 -1.203097 22 1 0 0.786767 -2.604527 -1.742911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107330 0.000000 3 H 1.097205 2.280388 0.000000 4 H 2.859586 1.094818 2.611857 0.000000 5 C 2.617328 1.483390 3.066735 2.150615 0.000000 6 C 1.483621 3.297490 2.153011 4.061057 3.190665 7 O 3.233668 2.424793 3.493172 2.728299 1.209599 8 O 2.421438 4.158685 2.640817 4.727334 3.986310 9 O 2.353180 3.834825 3.316227 4.793165 3.443612 10 O 3.293243 2.339843 4.032086 3.188276 1.377941 11 C 3.703639 5.197733 4.547107 6.114195 4.591890 12 H 4.085814 5.849537 4.838401 6.743952 5.447923 13 H 4.021705 5.383688 4.713930 6.188033 4.606996 14 H 4.347042 5.582320 5.303964 6.571281 4.853772 15 C 4.364856 3.692426 5.150659 4.453925 2.403644 16 H 4.796634 3.983829 5.423549 4.538848 2.544537 17 H 5.160786 4.302606 5.976336 5.046120 3.199083 18 H 4.264193 4.134745 5.159145 5.012421 2.895576 19 C 1.435026 2.207923 2.208093 3.124380 2.963192 20 H 2.245538 3.238356 3.083668 4.181578 3.824126 21 C 2.216354 1.433439 2.607038 2.192698 2.587538 22 H 3.243101 2.242377 3.508607 2.686654 3.424809 6 7 8 9 10 6 C 0.000000 7 O 3.438786 0.000000 8 O 1.208840 3.905736 0.000000 9 O 1.379510 3.823583 2.261543 0.000000 10 O 3.735026 2.265198 4.709014 3.464042 0.000000 11 C 2.407233 4.711000 2.673306 1.453122 4.538544 12 H 2.777803 5.611345 2.840428 2.082209 5.461299 13 H 2.620407 4.439208 2.505929 2.100921 4.738978 14 H 3.250338 5.057188 3.706085 2.001776 4.486975 15 C 4.372429 2.678839 5.190137 3.829314 1.453314 16 H 4.744673 2.335332 5.372867 4.412412 2.116550 17 H 5.292875 3.625633 6.191667 4.635495 1.993513 18 H 3.943527 3.102820 4.715034 3.152580 2.069437 19 C 2.563544 3.951028 3.677899 2.787510 3.132984 20 H 2.951694 4.814881 4.074466 2.794271 3.697017 21 C 3.564784 3.702019 4.611181 3.876216 2.820011 22 H 4.612779 4.559289 5.657979 4.859737 3.483307 11 12 13 14 15 11 C 0.000000 12 H 1.093921 0.000000 13 H 1.096030 1.800706 0.000000 14 H 1.094565 1.814952 1.817231 0.000000 15 C 4.493410 5.539499 4.537252 4.219544 0.000000 16 H 4.969666 6.043748 4.773741 4.812078 1.095694 17 H 5.294018 6.311742 5.450672 4.857042 1.094803 18 H 3.572372 4.632841 3.653068 3.189563 1.093851 19 C 4.223205 4.585230 4.811191 4.589898 4.366809 20 H 4.097139 4.312853 4.887988 4.335059 4.775050 21 C 5.324942 5.830926 5.781347 5.616438 4.251594 22 H 6.301956 6.778144 6.813384 6.517484 4.912968 16 17 18 19 20 16 H 0.000000 17 H 1.817959 0.000000 18 H 1.801570 1.816487 0.000000 19 C 5.049299 4.901823 4.340218 0.000000 20 H 5.598201 5.199431 4.581500 1.076842 0.000000 21 C 4.839145 4.654171 4.567409 1.386881 2.238329 22 H 5.529949 5.119610 5.336284 2.239997 2.814356 21 22 21 C 0.000000 22 H 1.074784 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.434482 1.454787 0.168280 2 6 0 -1.645271 1.208476 0.402364 3 1 0 0.332816 2.183977 0.981794 4 1 0 -2.223170 1.691576 1.196892 5 6 0 -1.497646 -0.250611 0.625341 6 6 0 1.583553 0.539564 0.375970 7 8 0 -1.294177 -0.830177 1.667375 8 8 0 2.354393 0.516202 1.306859 9 8 0 1.689776 -0.348445 -0.674365 10 8 0 -1.723809 -0.925248 -0.554674 11 6 0 2.800068 -1.284221 -0.618347 12 1 0 3.727315 -0.745990 -0.835567 13 1 0 2.849394 -1.754809 0.370287 14 1 0 2.548116 -2.002894 -1.404542 15 6 0 -1.559203 -2.368508 -0.509660 16 1 0 -1.813692 -2.771089 0.477107 17 1 0 -2.256845 -2.702067 -1.284661 18 1 0 -0.519818 -2.595310 -0.764120 19 6 0 -0.132288 1.712513 -1.124643 20 1 0 0.395358 1.701753 -2.063293 21 6 0 -1.484822 1.867958 -0.860207 22 1 0 -2.242177 2.416437 -1.390061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1859532 0.7939621 0.6425846 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0790409236 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.001935 0.001539 -0.024393 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148165716331 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9963 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 0.007232146 -0.004571519 -0.007203694 2 6 -0.006260978 -0.000288336 0.001760296 3 1 -0.001218183 0.000224386 0.000717561 4 1 0.000343099 -0.000330516 0.000163488 5 6 -0.000426764 -0.002797150 -0.002322595 6 6 0.001609845 0.000187239 -0.000650559 7 8 -0.000160149 -0.000129347 0.001198571 8 8 -0.000088344 -0.000593788 -0.000224573 9 8 -0.000217339 -0.000703933 -0.000100281 10 8 -0.000668184 0.000898891 0.002033316 11 6 0.000146353 0.000212802 -0.000021949 12 1 -0.000044076 -0.000052854 -0.000012605 13 1 0.000079595 0.000067894 0.000012627 14 1 -0.000044173 0.000001674 0.000043542 15 6 0.000618340 -0.000314197 -0.002551822 16 1 0.000574226 -0.000177550 0.000193500 17 1 0.000116988 0.001767221 -0.000544129 18 1 -0.000403312 -0.000723286 0.000115581 19 6 0.001891137 -0.000076309 0.005061453 20 1 0.000204655 0.000385186 0.000306585 21 6 -0.002931734 0.006739047 0.001659633 22 1 -0.000353147 0.000274446 0.000366052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007232146 RMS 0.002104310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006566758 RMS 0.001271004 Search for a saddle point. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06095 -0.00011 0.00017 0.00109 0.00274 Eigenvalues --- 0.00916 0.01070 0.01362 0.01524 0.01581 Eigenvalues --- 0.02047 0.02600 0.02904 0.03303 0.03473 Eigenvalues --- 0.03701 0.04243 0.04397 0.05454 0.06003 Eigenvalues --- 0.06011 0.06037 0.06043 0.07985 0.08344 Eigenvalues --- 0.08406 0.11264 0.11359 0.12468 0.13068 Eigenvalues --- 0.13422 0.14241 0.14252 0.14833 0.14855 Eigenvalues --- 0.16143 0.17041 0.21283 0.21596 0.23930 Eigenvalues --- 0.24338 0.25851 0.25875 0.25913 0.26276 Eigenvalues --- 0.26306 0.27248 0.27685 0.27700 0.29117 Eigenvalues --- 0.33269 0.35804 0.36939 0.38153 0.40120 Eigenvalues --- 0.50143 0.50665 0.60957 0.91975 0.92345 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.65067 0.27446 0.24040 0.24013 0.21136 D30 A7 A2 D21 A3 1 0.15991 0.15436 0.14532 0.13627 -0.13550 RFO step: Lambda0=3.555451642D-04 Lambda=-9.17082034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08630946 RMS(Int)= 0.03178639 Iteration 2 RMS(Cart)= 0.06176847 RMS(Int)= 0.00532071 Iteration 3 RMS(Cart)= 0.00547877 RMS(Int)= 0.00014217 Iteration 4 RMS(Cart)= 0.00002638 RMS(Int)= 0.00014090 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98228 -0.00639 0.00000 -0.01812 -0.01816 3.96411 R2 2.07342 0.00022 0.00000 -0.00010 -0.00010 2.07332 R3 2.80364 -0.00169 0.00000 0.00289 0.00289 2.80653 R4 2.71181 -0.00657 0.00000 -0.03362 -0.03358 2.67823 R5 2.06891 0.00046 0.00000 0.00454 0.00454 2.07345 R6 2.80320 -0.00127 0.00000 -0.00199 -0.00199 2.80121 R7 2.70881 -0.00358 0.00000 -0.02682 -0.02688 2.68193 R8 2.28581 0.00071 0.00000 0.00109 0.00109 2.28690 R9 2.60393 0.00105 0.00000 -0.00035 -0.00035 2.60358 R10 2.28438 -0.00037 0.00000 -0.00136 -0.00136 2.28302 R11 2.60690 -0.00013 0.00000 0.00146 0.00146 2.60835 R12 2.74600 0.00010 0.00000 0.00008 0.00008 2.74608 R13 2.74637 0.00123 0.00000 0.00055 0.00055 2.74691 R14 2.06721 0.00005 0.00000 -0.00002 -0.00002 2.06719 R15 2.07120 0.00008 0.00000 0.00105 0.00105 2.07224 R16 2.06843 -0.00004 0.00000 -0.00041 -0.00041 2.06802 R17 2.07056 0.00037 0.00000 0.00501 0.00501 2.07558 R18 2.06888 0.00050 0.00000 -0.00015 -0.00015 2.06873 R19 2.06708 0.00010 0.00000 0.00078 0.00078 2.06786 R20 2.03494 -0.00038 0.00000 0.00003 0.00003 2.03497 R21 2.62082 -0.00443 0.00000 0.00783 0.00790 2.62873 R22 2.03105 -0.00054 0.00000 0.00063 0.00063 2.03168 A1 1.47452 0.00043 0.00000 0.00694 0.00685 1.48137 A2 2.31409 -0.00088 0.00000 -0.00556 -0.00576 2.30833 A3 1.29874 0.00114 0.00000 0.01156 0.01163 1.31037 A4 1.95837 -0.00008 0.00000 -0.01797 -0.01795 1.94042 A5 2.10839 0.00091 0.00000 0.04993 0.05001 2.15840 A6 2.14458 -0.00095 0.00000 -0.02670 -0.02682 2.11776 A7 2.15314 0.00041 0.00000 0.04646 0.04635 2.19949 A8 1.60425 0.00055 0.00000 -0.02238 -0.02219 1.58206 A9 1.30562 -0.00130 0.00000 -0.00753 -0.00752 1.29810 A10 1.95786 0.00025 0.00000 -0.00453 -0.00430 1.95356 A11 2.08896 0.00091 0.00000 -0.00006 -0.00021 2.08875 A12 2.18192 -0.00119 0.00000 0.00027 0.00008 2.18200 A13 2.23638 -0.00143 0.00000 -0.01012 -0.01013 2.22626 A14 1.91401 0.00072 0.00000 0.00548 0.00547 1.91948 A15 2.13029 0.00071 0.00000 0.00410 0.00409 2.13438 A16 2.23141 -0.00019 0.00000 0.00508 0.00508 2.23649 A17 1.92853 -0.00030 0.00000 -0.00710 -0.00710 1.92142 A18 2.12325 0.00049 0.00000 0.00203 0.00202 2.12527 A19 2.03088 -0.00005 0.00000 0.00142 0.00142 2.03230 A20 2.02762 0.00326 0.00000 0.01773 0.01773 2.04535 A21 1.89985 -0.00005 0.00000 -0.00911 -0.00910 1.89075 A22 1.92373 -0.00002 0.00000 0.00649 0.00649 1.93022 A23 1.79185 0.00006 0.00000 0.00245 0.00244 1.79429 A24 1.93074 0.00006 0.00000 0.00297 0.00298 1.93372 A25 1.95577 -0.00002 0.00000 -0.00183 -0.00183 1.95394 A26 1.95664 -0.00003 0.00000 -0.00120 -0.00121 1.95543 A27 1.94601 -0.00075 0.00000 0.01318 0.01308 1.95909 A28 1.78080 0.00314 0.00000 0.03136 0.03131 1.81211 A29 1.88213 -0.00161 0.00000 -0.04119 -0.04110 1.84102 A30 1.95796 -0.00073 0.00000 -0.00722 -0.00747 1.95049 A31 1.93266 0.00049 0.00000 0.00985 0.00987 1.94253 A32 1.95806 -0.00046 0.00000 -0.00616 -0.00598 1.95208 A33 2.20190 0.00006 0.00000 0.00806 0.00745 2.20935 A34 1.80649 -0.00061 0.00000 -0.01389 -0.01392 1.79256 A35 2.27205 0.00050 0.00000 0.00224 0.00169 2.27375 A36 1.79829 0.00093 0.00000 0.01002 0.00994 1.80823 A37 2.20201 -0.00033 0.00000 -0.00008 -0.00060 2.20141 A38 2.27892 -0.00063 0.00000 -0.01396 -0.01437 2.26455 D1 -0.09734 0.00038 0.00000 0.04957 0.04948 -0.04786 D2 -2.16226 -0.00052 0.00000 0.05417 0.05432 -2.10795 D3 1.92424 0.00070 0.00000 0.04577 0.04572 1.96996 D4 1.91459 0.00040 0.00000 0.02937 0.02927 1.94386 D5 -0.15033 -0.00050 0.00000 0.03398 0.03411 -0.11623 D6 -2.34702 0.00071 0.00000 0.02557 0.02551 -2.32151 D7 -2.26377 -0.00008 0.00000 0.00186 0.00173 -2.26204 D8 1.95449 -0.00097 0.00000 0.00646 0.00656 1.96105 D9 -0.24219 0.00024 0.00000 -0.00194 -0.00203 -0.24422 D10 -1.78978 -0.00009 0.00000 0.08033 0.08038 -1.70940 D11 1.34913 0.00019 0.00000 0.08515 0.08520 1.43433 D12 0.01740 -0.00009 0.00000 0.06843 0.06848 0.08588 D13 -3.12687 0.00020 0.00000 0.07325 0.07331 -3.05357 D14 2.76244 -0.00019 0.00000 0.09420 0.09410 2.85654 D15 -0.38184 0.00009 0.00000 0.09902 0.09892 -0.28291 D16 -2.81989 0.00031 0.00000 0.04515 0.04532 -2.77457 D17 0.24857 -0.00028 0.00000 -0.00264 -0.00255 0.24602 D18 2.17890 -0.00061 0.00000 0.05159 0.05163 2.23053 D19 -1.03582 -0.00120 0.00000 0.00380 0.00376 -1.03206 D20 -0.53330 -0.00024 0.00000 0.04040 0.04045 -0.49285 D21 2.53516 -0.00083 0.00000 -0.00739 -0.00742 2.52774 D22 1.52630 0.00049 0.00000 -0.01862 -0.01861 1.50769 D23 -1.69097 0.00063 0.00000 -0.02639 -0.02636 -1.71733 D24 -0.69790 -0.00037 0.00000 -0.05775 -0.05780 -0.75570 D25 2.36802 -0.00023 0.00000 -0.06553 -0.06556 2.30246 D26 2.79582 -0.00051 0.00000 -0.04414 -0.04412 2.75170 D27 -0.42144 -0.00037 0.00000 -0.05191 -0.05188 -0.47332 D28 0.24788 -0.00029 0.00000 -0.00050 -0.00045 0.24744 D29 -2.80624 0.00000 0.00000 0.04439 0.04464 -2.76160 D30 2.34365 -0.00046 0.00000 0.04921 0.04916 2.39280 D31 -0.71048 -0.00017 0.00000 0.09411 0.09424 -0.61624 D32 -1.17442 -0.00047 0.00000 0.03384 0.03376 -1.14066 D33 2.05464 -0.00018 0.00000 0.07874 0.07885 2.13349 D34 3.09768 0.00016 0.00000 -0.00164 -0.00161 3.09607 D35 -0.11413 0.00018 0.00000 -0.00959 -0.00962 -0.12375 D36 3.11341 0.00018 0.00000 0.02602 0.02603 3.13944 D37 -0.03067 0.00044 0.00000 0.03050 0.03050 -0.00017 D38 -1.27922 0.00003 0.00000 -0.13175 -0.13174 -1.41096 D39 0.84126 0.00006 0.00000 -0.12985 -0.12987 0.71139 D40 2.92856 0.00005 0.00000 -0.12686 -0.12685 2.80171 D41 0.54312 -0.00028 0.00000 -0.38712 -0.38736 0.15577 D42 2.63621 0.00032 0.00000 -0.37126 -0.37089 2.26532 D43 -1.58209 0.00064 0.00000 -0.38027 -0.38042 -1.96251 D44 -0.36569 0.00032 0.00000 -0.00019 -0.00031 -0.36600 D45 2.68292 0.00004 0.00000 -0.04682 -0.04661 2.63631 D46 2.69862 -0.00033 0.00000 -0.05040 -0.05040 2.64821 D47 -0.53595 -0.00061 0.00000 -0.09703 -0.09671 -0.63266 Item Value Threshold Converged? Maximum Force 0.006567 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.698178 0.001800 NO RMS Displacement 0.137522 0.001200 NO Predicted change in Energy=-3.720110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991068 -0.692221 0.174425 2 6 0 1.031347 -0.946908 -0.320946 3 1 0 -0.722079 -1.190792 1.114010 4 1 0 1.804016 -1.382361 0.325008 5 6 0 1.196463 0.518546 -0.470965 6 6 0 -1.812834 0.519031 0.425897 7 8 0 1.455676 1.324038 0.394200 8 8 0 -2.111954 1.010396 1.488274 9 8 0 -2.232624 1.063985 -0.770756 10 8 0 1.116135 0.867554 -1.801362 11 6 0 -3.053592 2.259921 -0.684510 12 1 0 -4.082006 1.956399 -0.467995 13 1 0 -2.674256 2.932859 0.093793 14 1 0 -2.956882 2.693164 -1.684783 15 6 0 1.199714 2.282652 -2.123039 16 1 0 1.475846 2.891584 -1.251649 17 1 0 1.961776 2.328019 -2.907655 18 1 0 0.209587 2.555319 -2.500814 19 6 0 -1.002864 -1.342587 -1.084741 20 1 0 -1.815428 -1.358735 -1.791215 21 6 0 0.310851 -1.781054 -1.214961 22 1 0 0.702646 -2.631064 -1.743977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097718 0.000000 3 H 1.097155 2.278833 0.000000 4 H 2.882961 1.097220 2.653371 0.000000 5 C 2.582204 1.482338 3.019070 2.148521 0.000000 6 C 1.485149 3.285745 2.141669 4.087429 3.140100 7 O 3.178074 2.418405 3.403691 2.729601 1.210173 8 O 2.425178 4.121245 2.630030 4.734268 3.876359 9 O 2.349273 3.859991 3.304256 4.845593 3.485113 10 O 3.282824 2.343308 4.014375 3.171237 1.377757 11 C 3.702285 5.206021 4.536303 6.154811 4.597929 12 H 4.120896 5.881938 4.867922 6.813327 5.470801 13 H 3.997602 5.381087 4.675076 6.223303 4.596773 14 H 4.333810 5.569215 5.283248 6.581437 4.842788 15 C 4.350601 3.702154 5.122166 4.448644 2.416905 16 H 4.578537 3.974646 5.205094 4.567291 2.513728 17 H 5.228800 4.275735 5.979874 4.923608 3.130072 18 H 4.375499 4.206270 5.288507 5.102235 3.040173 19 C 1.417256 2.208611 2.221798 3.141266 2.945772 20 H 2.233282 3.230390 3.108689 4.192771 3.786651 21 C 2.193387 1.419217 2.615235 2.181743 2.574101 22 H 3.210615 2.229225 3.503186 2.655744 3.432850 6 7 8 9 10 6 C 0.000000 7 O 3.366333 0.000000 8 O 1.208122 3.744777 0.000000 9 O 1.380281 3.876636 2.262885 0.000000 10 O 3.696080 2.268073 4.611146 3.509262 0.000000 11 C 2.408979 4.730009 2.677496 1.453165 4.535710 12 H 2.830938 5.639963 2.933089 2.075640 5.475775 13 H 2.584357 4.442396 2.440620 2.105985 4.714250 14 H 3.238930 5.066295 3.689703 2.003552 4.464965 15 C 4.322369 2.705725 5.062347 3.885198 1.453604 16 H 4.388460 2.272978 4.890640 4.162226 2.127974 17 H 5.350951 3.488031 6.136416 4.874126 2.017908 18 H 4.099059 3.383770 4.867152 3.343886 2.039513 19 C 2.530554 3.916960 3.658828 2.720751 3.144586 20 H 2.905442 4.761662 4.056569 2.661759 3.681103 21 C 3.534522 3.679893 4.579264 3.841983 2.829747 22 H 4.578111 4.558693 5.624025 4.818336 3.523435 11 12 13 14 15 11 C 0.000000 12 H 1.093910 0.000000 13 H 1.096584 1.803008 0.000000 14 H 1.094349 1.813643 1.816773 0.000000 15 C 4.490044 5.544562 4.510516 4.199747 0.000000 16 H 4.608303 5.690202 4.362942 4.458257 1.098347 17 H 5.486431 6.528195 5.555835 5.081529 1.094723 18 H 3.746273 4.786317 3.897572 3.272833 1.094263 19 C 4.164581 4.554646 4.739402 4.523884 4.367124 20 H 3.981521 4.228286 4.765355 4.210953 4.739291 21 C 5.284916 5.815815 5.731027 5.560345 4.257745 22 H 6.257278 6.750248 6.762995 6.460887 4.953320 16 17 18 19 20 16 H 0.000000 17 H 1.815513 0.000000 18 H 1.810220 1.813105 0.000000 19 C 4.909182 5.058206 4.320761 0.000000 20 H 5.402668 5.394984 4.463635 1.076859 0.000000 21 C 4.815818 4.740806 4.524136 1.391064 2.243097 22 H 5.598202 5.247100 5.264455 2.236857 2.821658 21 22 21 C 0.000000 22 H 1.075118 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.390466 1.456062 0.196238 2 6 0 -1.683282 1.187858 0.363740 3 1 0 0.269851 2.148440 1.038743 4 1 0 -2.334101 1.645167 1.119515 5 6 0 -1.493337 -0.262923 0.601392 6 6 0 1.537177 0.538222 0.415987 7 8 0 -1.283711 -0.816225 1.657060 8 8 0 2.235229 0.437866 1.396911 9 8 0 1.738611 -0.245059 -0.702526 10 8 0 -1.694061 -0.961863 -0.568825 11 6 0 2.835059 -1.196498 -0.637307 12 1 0 3.766363 -0.663291 -0.849441 13 1 0 2.874922 -1.671980 0.350025 14 1 0 2.583598 -1.910888 -1.427253 15 6 0 -1.489180 -2.400343 -0.526814 16 1 0 -1.344992 -2.770111 0.497319 17 1 0 -2.398263 -2.807450 -0.980961 18 1 0 -0.606014 -2.587798 -1.145110 19 6 0 -0.115885 1.704876 -1.103883 20 1 0 0.436832 1.661750 -2.027068 21 6 0 -1.481718 1.842798 -0.879080 22 1 0 -2.212541 2.418088 -1.418356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1872806 0.7998641 0.6540757 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0012408431 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.005275 0.006275 -0.008595 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147963744593 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9963 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 -0.004123452 0.003026538 0.003275286 2 6 0.003507044 0.000433039 -0.000044434 3 1 0.000413583 -0.001458947 -0.000700251 4 1 -0.000279529 0.000251852 0.000450563 5 6 0.001794786 0.000632181 -0.000381478 6 6 -0.000707397 0.000633247 0.000347114 7 8 -0.000299791 0.000614219 -0.000101192 8 8 -0.000052077 -0.000103423 -0.000050659 9 8 0.000050700 0.000769158 0.000368324 10 8 -0.001141187 -0.000388758 0.001741917 11 6 -0.000232811 -0.000178271 -0.000343911 12 1 -0.000015442 0.000035653 0.000149074 13 1 -0.000017187 -0.000064262 -0.000043782 14 1 -0.000050298 0.000132059 -0.000032189 15 6 0.000684543 -0.000184529 -0.001102720 16 1 0.000140972 -0.000983781 -0.000294910 17 1 0.000212986 0.001023819 0.000072571 18 1 -0.000286452 0.000107207 0.000213896 19 6 0.002370235 -0.001628115 -0.001560146 20 1 -0.000149374 -0.000406592 0.000023048 21 6 -0.001928624 -0.002355100 -0.001362485 22 1 0.000108770 0.000092808 -0.000623634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123452 RMS 0.001165947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613520 RMS 0.000716925 Search for a saddle point. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06138 -0.00050 0.00017 0.00109 0.00301 Eigenvalues --- 0.00919 0.01125 0.01361 0.01523 0.01592 Eigenvalues --- 0.02067 0.02604 0.02906 0.03377 0.03475 Eigenvalues --- 0.03700 0.04243 0.04383 0.05447 0.06004 Eigenvalues --- 0.06010 0.06036 0.06043 0.08030 0.08245 Eigenvalues --- 0.08331 0.11264 0.11352 0.12470 0.13045 Eigenvalues --- 0.13415 0.14241 0.14254 0.14821 0.14853 Eigenvalues --- 0.16145 0.17041 0.21284 0.21597 0.23953 Eigenvalues --- 0.24337 0.25852 0.25874 0.25914 0.26278 Eigenvalues --- 0.26310 0.27244 0.27685 0.27701 0.29124 Eigenvalues --- 0.33274 0.35820 0.36949 0.38169 0.40122 Eigenvalues --- 0.50145 0.50666 0.60878 0.91975 0.92345 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64760 0.27267 0.24362 0.24185 0.21712 D30 A7 A2 A3 D21 1 0.16035 0.15427 0.14487 -0.13568 0.13550 RFO step: Lambda0=5.837862716D-05 Lambda=-7.04936375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10541702 RMS(Int)= 0.03026669 Iteration 2 RMS(Cart)= 0.05708081 RMS(Int)= 0.00458059 Iteration 3 RMS(Cart)= 0.00474455 RMS(Int)= 0.00011430 Iteration 4 RMS(Cart)= 0.00002114 RMS(Int)= 0.00011332 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96411 0.00361 0.00000 0.04557 0.04561 4.00972 R2 2.07332 0.00016 0.00000 0.00343 0.00343 2.07675 R3 2.80653 0.00163 0.00000 -0.00358 -0.00358 2.80294 R4 2.67823 0.00280 0.00000 0.01153 0.01169 2.68991 R5 2.07345 -0.00003 0.00000 -0.00286 -0.00286 2.07058 R6 2.80121 0.00092 0.00000 -0.00118 -0.00118 2.80003 R7 2.68193 0.00259 0.00000 0.01880 0.01864 2.70057 R8 2.28690 0.00027 0.00000 0.00081 0.00081 2.28771 R9 2.60358 -0.00069 0.00000 -0.00245 -0.00245 2.60113 R10 2.28302 -0.00007 0.00000 0.00004 0.00004 2.28305 R11 2.60835 0.00027 0.00000 0.00030 0.00030 2.60865 R12 2.74608 0.00010 0.00000 -0.00002 -0.00002 2.74607 R13 2.74691 0.00025 0.00000 -0.00028 -0.00028 2.74663 R14 2.06719 0.00003 0.00000 -0.00070 -0.00070 2.06649 R15 2.07224 -0.00008 0.00000 0.00104 0.00104 2.07328 R16 2.06802 0.00008 0.00000 0.00003 0.00003 2.06805 R17 2.07558 -0.00074 0.00000 0.00183 0.00183 2.07741 R18 2.06873 0.00014 0.00000 -0.00184 -0.00184 2.06688 R19 2.06786 0.00021 0.00000 -0.00003 -0.00003 2.06783 R20 2.03497 0.00010 0.00000 0.00145 0.00145 2.03642 R21 2.62873 -0.00075 0.00000 -0.01267 -0.01273 2.61600 R22 2.03168 0.00027 0.00000 0.00060 0.00060 2.03228 A1 1.48137 -0.00024 0.00000 -0.01661 -0.01686 1.46451 A2 2.30833 0.00064 0.00000 0.01783 0.01750 2.32583 A3 1.31037 -0.00096 0.00000 -0.01183 -0.01196 1.29841 A4 1.94042 0.00028 0.00000 0.01912 0.01924 1.95967 A5 2.15840 -0.00124 0.00000 -0.05401 -0.05394 2.10446 A6 2.11776 0.00097 0.00000 0.02848 0.02819 2.14595 A7 2.19949 -0.00029 0.00000 -0.02547 -0.02548 2.17401 A8 1.58206 0.00082 0.00000 0.02006 0.02025 1.60230 A9 1.29810 -0.00018 0.00000 -0.00652 -0.00638 1.29172 A10 1.95356 -0.00039 0.00000 0.00999 0.01018 1.96374 A11 2.08875 -0.00004 0.00000 0.00905 0.00884 2.09758 A12 2.18200 0.00035 0.00000 -0.01868 -0.01862 2.16338 A13 2.22626 0.00101 0.00000 0.00647 0.00644 2.23269 A14 1.91948 -0.00088 0.00000 -0.00744 -0.00748 1.91200 A15 2.13438 -0.00011 0.00000 0.00216 0.00212 2.13650 A16 2.23649 -0.00048 0.00000 -0.00714 -0.00714 2.22935 A17 1.92142 0.00091 0.00000 0.00858 0.00858 1.93000 A18 2.12527 -0.00043 0.00000 -0.00146 -0.00146 2.12381 A19 2.03230 0.00043 0.00000 0.00140 0.00140 2.03370 A20 2.04535 -0.00008 0.00000 0.00966 0.00966 2.05501 A21 1.89075 0.00004 0.00000 -0.01063 -0.01062 1.88013 A22 1.93022 -0.00011 0.00000 0.01054 0.01054 1.94076 A23 1.79429 0.00023 0.00000 0.00191 0.00190 1.79619 A24 1.93372 -0.00010 0.00000 -0.00179 -0.00177 1.93194 A25 1.95394 0.00002 0.00000 0.00143 0.00142 1.95537 A26 1.95543 -0.00006 0.00000 -0.00128 -0.00130 1.95413 A27 1.95909 -0.00150 0.00000 0.00156 0.00149 1.96057 A28 1.81211 0.00181 0.00000 0.03783 0.03787 1.84998 A29 1.84102 0.00007 0.00000 -0.03341 -0.03335 1.80767 A30 1.95049 -0.00049 0.00000 -0.01580 -0.01589 1.93461 A31 1.94253 0.00015 0.00000 0.00862 0.00856 1.95109 A32 1.95208 0.00005 0.00000 0.00198 0.00220 1.95428 A33 2.20935 -0.00044 0.00000 -0.01013 -0.01033 2.19902 A34 1.79256 0.00107 0.00000 0.01668 0.01682 1.80938 A35 2.27375 -0.00058 0.00000 -0.00378 -0.00397 2.26977 A36 1.80823 0.00007 0.00000 0.00383 0.00365 1.81188 A37 2.20141 0.00010 0.00000 -0.00222 -0.00230 2.19912 A38 2.26455 -0.00018 0.00000 0.00183 0.00176 2.26630 D1 -0.04786 -0.00053 0.00000 -0.04816 -0.04819 -0.09604 D2 -2.10795 -0.00059 0.00000 -0.06759 -0.06745 -2.17539 D3 1.96996 -0.00072 0.00000 -0.04232 -0.04220 1.92776 D4 1.94386 -0.00018 0.00000 -0.03202 -0.03216 1.91170 D5 -0.11623 -0.00023 0.00000 -0.05146 -0.05142 -0.16765 D6 -2.32151 -0.00036 0.00000 -0.02618 -0.02617 -2.34768 D7 -2.26204 0.00041 0.00000 -0.00011 -0.00035 -2.26239 D8 1.96105 0.00036 0.00000 -0.01955 -0.01961 1.94145 D9 -0.24422 0.00023 0.00000 0.00572 0.00564 -0.23858 D10 -1.70940 -0.00024 0.00000 0.03579 0.03593 -1.67348 D11 1.43433 -0.00009 0.00000 0.04045 0.04058 1.47491 D12 0.08588 0.00008 0.00000 0.04150 0.04161 0.12749 D13 -3.05357 0.00023 0.00000 0.04616 0.04626 -3.00731 D14 2.85654 -0.00021 0.00000 0.01199 0.01176 2.86830 D15 -0.28291 -0.00005 0.00000 0.01665 0.01641 -0.26650 D16 -2.77457 -0.00029 0.00000 -0.02462 -0.02451 -2.79908 D17 0.24602 0.00013 0.00000 -0.00231 -0.00225 0.24377 D18 2.23053 0.00018 0.00000 -0.01983 -0.01988 2.21065 D19 -1.03206 0.00059 0.00000 0.00248 0.00238 -1.02968 D20 -0.49285 0.00009 0.00000 -0.00539 -0.00539 -0.49824 D21 2.52774 0.00051 0.00000 0.01692 0.01687 2.54461 D22 1.50769 -0.00008 0.00000 0.05435 0.05460 1.56228 D23 -1.71733 0.00011 0.00000 0.07052 0.07078 -1.64655 D24 -0.75570 -0.00006 0.00000 0.06904 0.06890 -0.68680 D25 2.30246 0.00013 0.00000 0.08521 0.08509 2.38755 D26 2.75170 0.00022 0.00000 0.06523 0.06510 2.81680 D27 -0.47332 0.00041 0.00000 0.08141 0.08129 -0.39203 D28 0.24744 0.00004 0.00000 -0.00406 -0.00403 0.24341 D29 -2.76160 0.00014 0.00000 -0.02950 -0.02942 -2.79103 D30 2.39280 -0.00037 0.00000 -0.03630 -0.03641 2.35640 D31 -0.61624 -0.00028 0.00000 -0.06174 -0.06180 -0.67804 D32 -1.14066 -0.00073 0.00000 -0.03267 -0.03269 -1.17335 D33 2.13349 -0.00064 0.00000 -0.05811 -0.05809 2.07540 D34 3.09607 0.00054 0.00000 0.04714 0.04716 -3.13996 D35 -0.12375 0.00078 0.00000 0.06258 0.06256 -0.06119 D36 3.13944 -0.00037 0.00000 -0.04053 -0.04054 3.09890 D37 -0.00017 -0.00022 0.00000 -0.03622 -0.03621 -0.03638 D38 -1.41096 0.00019 0.00000 -0.17605 -0.17603 -1.58699 D39 0.71139 0.00001 0.00000 -0.17857 -0.17860 0.53279 D40 2.80171 0.00003 0.00000 -0.17396 -0.17395 2.62776 D41 0.15577 0.00007 0.00000 -0.37891 -0.37893 -0.22316 D42 2.26532 -0.00019 0.00000 -0.37350 -0.37323 1.89209 D43 -1.96251 0.00069 0.00000 -0.36870 -0.36895 -2.33145 D44 -0.36600 -0.00009 0.00000 0.00266 0.00262 -0.36338 D45 2.63631 -0.00016 0.00000 0.02897 0.02896 2.66527 D46 2.64821 0.00037 0.00000 0.02560 0.02562 2.67383 D47 -0.63266 0.00031 0.00000 0.05191 0.05196 -0.58070 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.669375 0.001800 NO RMS Displacement 0.137338 0.001200 NO Predicted change in Energy=-4.871711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002348 -0.657522 0.170801 2 6 0 1.046198 -0.935339 -0.307259 3 1 0 -0.742264 -1.206312 1.086726 4 1 0 1.786845 -1.380579 0.366367 5 6 0 1.249198 0.520879 -0.490816 6 6 0 -1.827291 0.543189 0.449723 7 8 0 1.570365 1.338223 0.342464 8 8 0 -2.111173 1.011296 1.526705 9 8 0 -2.276589 1.107383 -0.727320 10 8 0 1.099176 0.842820 -1.820659 11 6 0 -3.146246 2.264775 -0.601617 12 1 0 -4.178213 1.904181 -0.572586 13 1 0 -2.911431 2.841161 0.301902 14 1 0 -2.934423 2.830155 -1.514364 15 6 0 1.264291 2.235481 -2.202452 16 1 0 1.273348 2.908618 -1.333370 17 1 0 2.212005 2.288708 -2.745858 18 1 0 0.406894 2.426224 -2.855031 19 6 0 -0.989413 -1.311448 -1.093478 20 1 0 -1.800901 -1.336056 -1.802110 21 6 0 0.314428 -1.760050 -1.216450 22 1 0 0.706014 -2.598044 -1.765076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121854 0.000000 3 H 1.098969 2.283685 0.000000 4 H 2.888019 1.095705 2.635466 0.000000 5 C 2.625990 1.481713 3.072091 2.153919 0.000000 6 C 1.483252 3.319037 2.154950 4.095096 3.217125 7 O 3.260571 2.421978 3.518073 2.727512 1.210601 8 O 2.419282 4.137851 2.642968 4.718262 3.950062 9 O 2.354826 3.923020 3.316339 4.888518 3.582052 10 O 3.260881 2.335602 4.005338 3.193662 1.376458 11 C 3.705773 5.282421 4.547315 6.209750 4.730051 12 H 4.147417 5.952121 4.922827 6.874096 5.601518 13 H 3.987803 5.504168 4.658677 6.316728 4.829384 14 H 4.328578 5.610829 5.278664 6.599834 4.887033 15 C 4.374865 3.700462 5.166323 4.466294 2.422764 16 H 4.489842 3.985036 5.181912 4.642198 2.532150 17 H 5.245878 4.207178 5.969218 4.830152 3.022819 18 H 4.544350 4.266142 5.482092 5.174304 3.151085 19 C 1.423442 2.214342 2.196685 3.137441 2.954996 20 H 2.233936 3.240544 3.079435 4.192397 3.804051 21 C 2.207698 1.429078 2.593809 2.194840 2.569626 22 H 3.229821 2.237307 3.488152 2.682064 3.412692 6 7 8 9 10 6 C 0.000000 7 O 3.491082 0.000000 8 O 1.208140 3.881112 0.000000 9 O 1.380440 3.999598 2.262128 0.000000 10 O 3.715996 2.268600 4.641075 3.558255 0.000000 11 C 2.410149 4.898593 2.678122 1.453156 4.640219 12 H 2.902456 5.848399 3.078460 2.067608 5.525849 13 H 2.545170 4.727258 2.342853 2.113838 4.958186 14 H 3.211479 5.095762 3.637869 2.005025 4.507022 15 C 4.410869 2.715759 5.176775 3.998306 1.453455 16 H 4.288198 2.315768 4.820254 4.026637 2.129626 17 H 5.438243 3.294367 6.210993 5.061373 2.045720 18 H 4.411214 3.572309 5.248075 3.669820 2.014039 19 C 2.554053 3.954131 3.676798 2.764351 3.087373 20 H 2.933089 4.807952 4.085014 2.711429 3.627436 21 C 3.559214 3.688752 4.592254 3.895483 2.784929 22 H 4.603294 4.547860 5.639123 4.868578 3.463699 11 12 13 14 15 11 C 0.000000 12 H 1.093538 0.000000 13 H 1.097135 1.802054 0.000000 14 H 1.094363 1.814218 1.816445 0.000000 15 C 4.692161 5.690964 4.906658 4.296080 0.000000 16 H 4.525794 5.595284 4.493445 4.212393 1.099317 17 H 5.771412 6.760610 5.986956 5.319348 1.093748 18 H 4.210552 5.148329 4.598878 3.622837 1.094246 19 C 4.205143 4.558513 4.783869 4.594898 4.346229 20 H 4.027049 4.202675 4.807212 4.327237 4.723510 21 C 5.343548 5.833093 5.820885 5.631498 4.223589 22 H 6.311937 6.748906 6.851515 6.540717 4.885277 16 17 18 19 20 16 H 0.000000 17 H 1.805681 0.000000 18 H 1.816287 1.813630 0.000000 19 C 4.794434 5.093188 4.361530 0.000000 20 H 5.261937 5.489352 4.487511 1.077626 0.000000 21 C 4.767564 4.725709 4.496487 1.384329 2.235483 22 H 5.552618 5.206754 5.149830 2.231781 2.806885 21 22 21 C 0.000000 22 H 1.075437 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.451931 1.422423 0.172287 2 6 0 -1.651500 1.234752 0.378745 3 1 0 0.346165 2.169079 0.971693 4 1 0 -2.248270 1.740010 1.146305 5 6 0 -1.545489 -0.224653 0.611919 6 6 0 1.583885 0.495170 0.415018 7 8 0 -1.405911 -0.801344 1.667145 8 8 0 2.271603 0.411119 1.404756 9 8 0 1.792773 -0.313744 -0.683909 10 8 0 -1.716122 -0.894829 -0.578200 11 6 0 2.911297 -1.238132 -0.605990 12 1 0 3.789931 -0.732906 -1.016567 13 1 0 3.093808 -1.553690 0.428813 14 1 0 2.584668 -2.070978 -1.236318 15 6 0 -1.647781 -2.346459 -0.553096 16 1 0 -1.243001 -2.729259 0.394594 17 1 0 -2.671164 -2.699135 -0.709909 18 1 0 -0.997435 -2.587584 -1.399431 19 6 0 -0.083490 1.668179 -1.123520 20 1 0 0.456643 1.607049 -2.054002 21 6 0 -1.434424 1.858371 -0.888631 22 1 0 -2.156655 2.429883 -1.443898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1983156 0.7650941 0.6361146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8881460649 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.002850 0.001976 0.013889 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147915765550 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9963 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 0.001563303 -0.002758720 -0.000625009 2 6 -0.002986150 -0.001490542 -0.002032615 3 1 -0.000155815 0.001751593 0.000747532 4 1 -0.000156184 0.000089272 -0.000379679 5 6 0.000206893 0.001149215 0.001517939 6 6 0.000871990 -0.000897467 -0.001741361 7 8 -0.000431556 -0.000480577 -0.001001865 8 8 -0.000201056 0.000272446 0.001226038 9 8 0.000096638 -0.000845187 0.001068332 10 8 0.000072744 0.000484851 -0.000163535 11 6 0.000131633 0.000278135 -0.000717247 12 1 -0.000002539 -0.000302854 -0.000062126 13 1 0.000344222 0.000109418 -0.000054332 14 1 -0.000300098 0.000487619 0.000013186 15 6 0.000470684 0.000274278 0.000647205 16 1 -0.000405207 -0.001757939 -0.000387013 17 1 0.000264279 0.000063547 -0.000108971 18 1 -0.000327853 0.000688858 -0.000103704 19 6 -0.002819935 0.002374054 0.000091008 20 1 -0.000073689 0.000032734 -0.000158705 21 6 0.003682091 0.000543165 0.001959814 22 1 0.000155605 -0.000065899 0.000265108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682091 RMS 0.001103473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969645 RMS 0.000725683 Search for a saddle point. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06144 -0.00081 0.00026 0.00109 0.00310 Eigenvalues --- 0.00931 0.01146 0.01364 0.01525 0.01595 Eigenvalues --- 0.02079 0.02609 0.02906 0.03457 0.03503 Eigenvalues --- 0.03701 0.04268 0.04399 0.05454 0.06005 Eigenvalues --- 0.06010 0.06035 0.06042 0.08047 0.08313 Eigenvalues --- 0.08375 0.11263 0.11351 0.12473 0.13068 Eigenvalues --- 0.13427 0.14244 0.14258 0.14822 0.14850 Eigenvalues --- 0.16155 0.17044 0.21292 0.21611 0.23963 Eigenvalues --- 0.24337 0.25855 0.25873 0.25921 0.26285 Eigenvalues --- 0.26316 0.27247 0.27685 0.27701 0.29143 Eigenvalues --- 0.33304 0.35822 0.36971 0.38175 0.40132 Eigenvalues --- 0.50145 0.50672 0.60959 0.91984 0.92346 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64884 0.27264 0.24126 0.23910 0.21270 D30 A7 A2 A3 D21 1 0.16123 0.15510 0.14484 -0.13614 0.13518 RFO step: Lambda0=8.011476134D-06 Lambda=-8.78491551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08095726 RMS(Int)= 0.03942408 Iteration 2 RMS(Cart)= 0.06489891 RMS(Int)= 0.00840775 Iteration 3 RMS(Cart)= 0.01321965 RMS(Int)= 0.00023555 Iteration 4 RMS(Cart)= 0.00028254 RMS(Int)= 0.00007552 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00972 -0.00161 0.00000 -0.02654 -0.02647 3.98325 R2 2.07675 -0.00029 0.00000 -0.00311 -0.00311 2.07364 R3 2.80294 -0.00130 0.00000 0.00373 0.00373 2.80667 R4 2.68991 -0.00103 0.00000 -0.00738 -0.00731 2.68260 R5 2.07058 -0.00038 0.00000 0.00196 0.00196 2.07254 R6 2.80003 0.00034 0.00000 0.00280 0.00280 2.80283 R7 2.70057 -0.00269 0.00000 -0.01747 -0.01756 2.68301 R8 2.28771 -0.00113 0.00000 -0.00067 -0.00067 2.28704 R9 2.60113 0.00005 0.00000 0.00246 0.00246 2.60359 R10 2.28305 0.00125 0.00000 0.00161 0.00161 2.28467 R11 2.60865 -0.00041 0.00000 -0.00408 -0.00408 2.60458 R12 2.74607 0.00028 0.00000 0.00012 0.00012 2.74619 R13 2.74663 -0.00071 0.00000 0.00122 0.00122 2.74786 R14 2.06649 0.00010 0.00000 0.00172 0.00172 2.06820 R15 2.07328 0.00009 0.00000 0.00137 0.00137 2.07466 R16 2.06805 0.00018 0.00000 -0.00014 -0.00014 2.06791 R17 2.07741 -0.00139 0.00000 -0.00395 -0.00395 2.07345 R18 2.06688 0.00029 0.00000 0.00049 0.00049 2.06737 R19 2.06783 0.00044 0.00000 0.00178 0.00178 2.06960 R20 2.03642 0.00016 0.00000 0.00060 0.00060 2.03702 R21 2.61600 0.00227 0.00000 0.01058 0.01051 2.62652 R22 2.03228 -0.00003 0.00000 0.00049 0.00049 2.03277 A1 1.46451 0.00035 0.00000 0.01710 0.01697 1.48148 A2 2.32583 -0.00041 0.00000 -0.01963 -0.01992 2.30591 A3 1.29841 0.00040 0.00000 0.00449 0.00438 1.30279 A4 1.95967 -0.00050 0.00000 -0.02027 -0.02028 1.93938 A5 2.10446 0.00115 0.00000 0.04592 0.04597 2.15043 A6 2.14595 -0.00055 0.00000 -0.01648 -0.01677 2.12918 A7 2.17401 -0.00013 0.00000 0.00953 0.00952 2.18353 A8 1.60230 -0.00041 0.00000 -0.00351 -0.00350 1.59880 A9 1.29172 0.00064 0.00000 0.00553 0.00560 1.29732 A10 1.96374 -0.00014 0.00000 -0.01587 -0.01583 1.94791 A11 2.09758 -0.00032 0.00000 -0.00857 -0.00864 2.08895 A12 2.16338 0.00050 0.00000 0.02446 0.02452 2.18790 A13 2.23269 -0.00023 0.00000 -0.00555 -0.00555 2.22715 A14 1.91200 0.00127 0.00000 0.01211 0.01211 1.92411 A15 2.13650 -0.00105 0.00000 -0.00654 -0.00654 2.12996 A16 2.22935 0.00018 0.00000 -0.00023 -0.00024 2.22911 A17 1.93000 -0.00093 0.00000 -0.00687 -0.00687 1.92314 A18 2.12381 0.00075 0.00000 0.00708 0.00708 2.13089 A19 2.03370 0.00118 0.00000 0.01411 0.01411 2.04781 A20 2.05501 -0.00297 0.00000 -0.01289 -0.01289 2.04212 A21 1.88013 -0.00048 0.00000 -0.00668 -0.00668 1.87346 A22 1.94076 -0.00033 0.00000 -0.00820 -0.00820 1.93256 A23 1.79619 0.00093 0.00000 0.01619 0.01621 1.81241 A24 1.93194 0.00030 0.00000 0.00814 0.00813 1.94008 A25 1.95537 -0.00010 0.00000 -0.00222 -0.00220 1.95316 A26 1.95413 -0.00031 0.00000 -0.00728 -0.00725 1.94688 A27 1.96057 -0.00224 0.00000 -0.00997 -0.01002 1.95055 A28 1.84998 0.00042 0.00000 0.02448 0.02450 1.87448 A29 1.80767 0.00120 0.00000 -0.01710 -0.01715 1.79052 A30 1.93461 0.00053 0.00000 -0.00148 -0.00147 1.93313 A31 1.95109 -0.00003 0.00000 0.00079 0.00066 1.95175 A32 1.95428 0.00012 0.00000 0.00345 0.00350 1.95778 A33 2.19902 0.00057 0.00000 0.00802 0.00797 2.20699 A34 1.80938 -0.00100 0.00000 -0.00979 -0.00972 1.79966 A35 2.26977 0.00042 0.00000 0.00117 0.00113 2.27090 A36 1.81188 -0.00017 0.00000 -0.00421 -0.00429 1.80759 A37 2.19912 -0.00013 0.00000 0.00284 0.00285 2.20197 A38 2.26630 0.00033 0.00000 0.00038 0.00040 2.26670 D1 -0.09604 0.00050 0.00000 0.04002 0.04006 -0.05599 D2 -2.17539 0.00107 0.00000 0.05925 0.05932 -2.11607 D3 1.92776 0.00051 0.00000 0.03324 0.03329 1.96106 D4 1.91170 0.00001 0.00000 0.02203 0.02195 1.93365 D5 -0.16765 0.00058 0.00000 0.04126 0.04122 -0.12643 D6 -2.34768 0.00002 0.00000 0.01525 0.01519 -2.33249 D7 -2.26239 -0.00048 0.00000 -0.00141 -0.00148 -2.26387 D8 1.94145 0.00009 0.00000 0.01782 0.01778 1.95923 D9 -0.23858 -0.00047 0.00000 -0.00819 -0.00825 -0.24683 D10 -1.67348 0.00007 0.00000 0.03796 0.03799 -1.63548 D11 1.47491 -0.00003 0.00000 0.04104 0.04108 1.51598 D12 0.12749 -0.00019 0.00000 0.02975 0.02996 0.15745 D13 -3.00731 -0.00029 0.00000 0.03284 0.03304 -2.97427 D14 2.86830 0.00034 0.00000 0.06445 0.06421 2.93251 D15 -0.26650 0.00024 0.00000 0.06754 0.06729 -0.19921 D16 -2.79908 0.00008 0.00000 0.01161 0.01162 -2.78746 D17 0.24377 0.00000 0.00000 0.00556 0.00555 0.24932 D18 2.21065 -0.00010 0.00000 0.00873 0.00884 2.21950 D19 -1.02968 -0.00018 0.00000 0.00269 0.00277 -1.02691 D20 -0.49824 -0.00027 0.00000 -0.01272 -0.01280 -0.51104 D21 2.54461 -0.00035 0.00000 -0.01877 -0.01887 2.52574 D22 1.56228 -0.00035 0.00000 -0.00349 -0.00340 1.55889 D23 -1.64655 -0.00040 0.00000 -0.00326 -0.00317 -1.64972 D24 -0.68680 0.00008 0.00000 -0.00649 -0.00655 -0.69335 D25 2.38755 0.00003 0.00000 -0.00627 -0.00632 2.38123 D26 2.81680 0.00006 0.00000 -0.00377 -0.00380 2.81300 D27 -0.39203 0.00001 0.00000 -0.00354 -0.00358 -0.39561 D28 0.24341 0.00018 0.00000 0.00673 0.00674 0.25015 D29 -2.79103 -0.00007 0.00000 0.01579 0.01582 -2.77520 D30 2.35640 0.00035 0.00000 0.02042 0.02036 2.37676 D31 -0.67804 0.00011 0.00000 0.02948 0.02945 -0.64859 D32 -1.17335 0.00043 0.00000 0.01683 0.01681 -1.15654 D33 2.07540 0.00018 0.00000 0.02588 0.02589 2.10129 D34 -3.13996 0.00011 0.00000 0.03280 0.03280 -3.10716 D35 -0.06119 0.00009 0.00000 0.03300 0.03300 -0.02819 D36 3.09890 0.00042 0.00000 0.03517 0.03517 3.13407 D37 -0.03638 0.00033 0.00000 0.03807 0.03807 0.00169 D38 -1.58699 0.00025 0.00000 0.01688 0.01686 -1.57014 D39 0.53279 0.00010 0.00000 0.01758 0.01761 0.55040 D40 2.62776 0.00012 0.00000 0.01439 0.01438 2.64214 D41 -0.22316 -0.00003 0.00000 -0.43722 -0.43711 -0.66027 D42 1.89209 -0.00041 0.00000 -0.42885 -0.42881 1.46328 D43 -2.33145 0.00044 0.00000 -0.42229 -0.42244 -2.75389 D44 -0.36338 -0.00025 0.00000 -0.00854 -0.00852 -0.37189 D45 2.66527 -0.00003 0.00000 -0.01789 -0.01788 2.64739 D46 2.67383 -0.00033 0.00000 -0.01442 -0.01440 2.65944 D47 -0.58070 -0.00011 0.00000 -0.02378 -0.02376 -0.60447 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.767061 0.001800 NO RMS Displacement 0.141278 0.001200 NO Predicted change in Energy=-6.130071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987335 -0.671945 0.187248 2 6 0 1.029251 -0.951404 -0.358912 3 1 0 -0.703125 -1.178662 1.118153 4 1 0 1.800583 -1.395416 0.281978 5 6 0 1.230329 0.508804 -0.523923 6 6 0 -1.783882 0.550447 0.465036 7 8 0 1.578371 1.306109 0.317428 8 8 0 -1.987850 1.072819 1.536105 9 8 0 -2.310108 1.051593 -0.706118 10 8 0 1.044248 0.869872 -1.840445 11 6 0 -3.129245 2.248197 -0.611240 12 1 0 -4.163738 1.924255 -0.460575 13 1 0 -2.789772 2.886996 0.214589 14 1 0 -2.991582 2.737258 -1.580435 15 6 0 1.249996 2.269540 -2.176620 16 1 0 0.884870 2.935884 -1.385057 17 1 0 2.322243 2.412569 -2.339947 18 1 0 0.672739 2.380445 -3.100692 19 6 0 -1.026118 -1.324707 -1.072745 20 1 0 -1.857028 -1.343104 -1.759197 21 6 0 0.277083 -1.780987 -1.231738 22 1 0 0.648539 -2.630819 -1.776652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107845 0.000000 3 H 1.097324 2.287902 0.000000 4 H 2.881818 1.096741 2.648533 0.000000 5 C 2.611124 1.483195 3.046670 2.144928 0.000000 6 C 1.485226 3.293655 2.141125 4.082681 3.172576 7 O 3.242297 2.419779 3.467055 2.710880 1.210247 8 O 2.421703 4.097739 2.625713 4.692254 3.862448 9 O 2.349130 3.909458 3.299150 4.884871 3.586434 10 O 3.258231 2.347810 4.000388 3.195035 1.377762 11 C 3.708448 5.253018 4.540948 6.194914 4.694571 12 H 4.153248 5.936909 4.908800 6.866202 5.577049 13 H 3.989434 5.444920 4.658336 6.278133 4.728891 14 H 4.331786 5.591551 5.277673 6.596394 4.889454 15 C 4.387011 3.705033 5.153669 4.447443 2.414951 16 H 4.358180 4.023037 5.071221 4.730507 2.598387 17 H 5.182109 4.112498 5.831659 4.652673 2.848604 18 H 4.783669 4.329628 5.688488 5.193420 3.233216 19 C 1.419572 2.207590 2.219389 3.135365 2.958804 20 H 2.235055 3.231847 3.104461 4.188944 3.806211 21 C 2.200511 1.419785 2.616408 2.181984 2.579307 22 H 3.220276 2.230552 3.509366 2.662965 3.430020 6 7 8 9 10 6 C 0.000000 7 O 3.449283 0.000000 8 O 1.208994 3.775914 0.000000 9 O 1.378282 4.028981 2.265362 0.000000 10 O 3.662730 2.265392 4.542675 3.545620 0.000000 11 C 2.418827 4.889948 2.700997 1.453220 4.563854 12 H 2.899624 5.827452 3.073461 2.063438 5.489889 13 H 2.556169 4.646553 2.383426 2.108669 4.794962 14 H 3.228719 5.151168 3.672962 2.017499 4.454510 15 C 4.374705 2.693753 5.069528 4.039816 1.454103 16 H 4.029317 2.456739 4.500747 3.770861 2.121599 17 H 5.309961 2.973086 5.949421 5.097090 2.064627 18 H 4.700882 3.695661 5.503499 4.049347 2.002017 19 C 2.540704 3.954382 3.671398 2.725774 3.113191 20 H 2.922002 4.809643 4.088131 2.654963 3.649832 21 C 3.544320 3.690992 4.575487 3.872123 2.825973 22 H 4.589367 4.555124 5.625108 4.843530 3.523563 11 12 13 14 15 11 C 0.000000 12 H 1.094447 0.000000 13 H 1.097861 1.808452 0.000000 14 H 1.094290 1.813562 1.812528 0.000000 15 C 4.650658 5.689688 4.734856 4.308733 0.000000 16 H 4.145458 5.231300 4.008024 3.886452 1.097225 17 H 5.721378 6.770409 5.734408 5.377641 1.094005 18 H 4.546421 5.529000 4.820443 3.983183 1.095187 19 C 4.171543 4.557978 4.744064 4.540964 4.395207 20 H 3.979168 4.205112 4.760209 4.238929 4.783204 21 C 5.312476 5.834758 5.769534 5.587512 4.271549 22 H 6.279700 6.755647 6.799508 6.488854 4.953306 16 17 18 19 20 16 H 0.000000 17 H 1.803251 0.000000 18 H 1.815740 1.816763 0.000000 19 C 4.679963 5.175380 4.552674 0.000000 20 H 5.095854 5.648775 4.697249 1.077945 0.000000 21 C 4.758339 4.795490 4.578979 1.389893 2.241514 22 H 5.585462 5.343627 5.183284 2.237385 2.817159 21 22 21 C 0.000000 22 H 1.075698 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.434790 1.434951 0.219439 2 6 0 -1.657858 1.220711 0.353354 3 1 0 0.319570 2.125529 1.064393 4 1 0 -2.292886 1.692574 1.112910 5 6 0 -1.535906 -0.240805 0.574632 6 6 0 1.550593 0.483291 0.454433 7 8 0 -1.418316 -0.820628 1.630415 8 8 0 2.178699 0.317154 1.474015 9 8 0 1.818325 -0.228895 -0.694816 10 8 0 -1.659323 -0.915776 -0.620111 11 6 0 2.895444 -1.202912 -0.640473 12 1 0 3.817284 -0.686065 -0.924892 13 1 0 2.977791 -1.635469 0.365217 14 1 0 2.604963 -1.956007 -1.379349 15 6 0 -1.606323 -2.367927 -0.566589 16 1 0 -0.875476 -2.721326 0.171567 17 1 0 -2.610885 -2.723035 -0.318397 18 1 0 -1.314546 -2.633960 -1.588120 19 6 0 -0.055604 1.712000 -1.083612 20 1 0 0.508514 1.675306 -2.001430 21 6 0 -1.418664 1.888216 -0.876692 22 1 0 -2.128242 2.482453 -1.424878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1861834 0.7787169 0.6445313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5669170803 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.011496 0.005177 -0.002635 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148054543285 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9963 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 -0.001622663 0.002401990 0.000970883 2 6 0.002809512 0.001307321 0.001184904 3 1 0.000687755 -0.001122047 -0.000797547 4 1 0.000222690 -0.000134384 0.000234063 5 6 -0.000070280 0.000871709 0.000431407 6 6 -0.001304015 0.000231194 0.001101446 7 8 -0.000102198 -0.000224138 -0.000636603 8 8 0.000043037 0.000235844 -0.001178010 9 8 0.000507457 0.000841800 -0.001647870 10 8 -0.000832861 -0.000008983 0.000268887 11 6 -0.000112633 -0.000383142 0.001801493 12 1 0.000108249 0.000476667 0.000196608 13 1 -0.000497151 -0.000183525 -0.000110440 14 1 0.000505843 -0.000949485 -0.000159621 15 6 0.000733225 -0.000248245 0.000220422 16 1 0.000012387 -0.001859745 -0.000027630 17 1 0.000115297 0.000796009 -0.000203649 18 1 0.000048836 0.000097154 0.000059149 19 6 0.000604039 -0.001442638 -0.000369067 20 1 0.000165423 0.000135533 0.000249698 21 6 -0.001888612 -0.000920640 -0.001601503 22 1 -0.000133336 0.000081754 0.000012981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809512 RMS 0.000894280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716473 RMS 0.000675957 Search for a saddle point. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06149 -0.00036 0.00026 0.00112 0.00309 Eigenvalues --- 0.00932 0.01149 0.01366 0.01534 0.01596 Eigenvalues --- 0.02082 0.02611 0.02918 0.03460 0.03552 Eigenvalues --- 0.03709 0.04267 0.04403 0.05451 0.06007 Eigenvalues --- 0.06011 0.06034 0.06043 0.08048 0.08296 Eigenvalues --- 0.08361 0.11263 0.11351 0.12473 0.13053 Eigenvalues --- 0.13422 0.14249 0.14292 0.14826 0.14853 Eigenvalues --- 0.16158 0.17048 0.21303 0.21623 0.23961 Eigenvalues --- 0.24339 0.25855 0.25874 0.25918 0.26285 Eigenvalues --- 0.26326 0.27247 0.27685 0.27702 0.29131 Eigenvalues --- 0.33319 0.35823 0.36973 0.38184 0.40133 Eigenvalues --- 0.50153 0.50686 0.60903 0.91985 0.92353 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64644 0.27326 0.24291 0.24252 0.21626 D30 A7 A2 A3 D21 1 0.16065 0.15524 0.14479 -0.13551 0.13452 RFO step: Lambda0=1.460509457D-05 Lambda=-5.31028495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10405496 RMS(Int)= 0.03505006 Iteration 2 RMS(Cart)= 0.06638498 RMS(Int)= 0.00634209 Iteration 3 RMS(Cart)= 0.00683533 RMS(Int)= 0.00009205 Iteration 4 RMS(Cart)= 0.00005639 RMS(Int)= 0.00008474 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98325 0.00143 0.00000 0.00034 0.00033 3.98358 R2 2.07364 0.00002 0.00000 0.00012 0.00012 2.07377 R3 2.80667 0.00062 0.00000 -0.00536 -0.00536 2.80131 R4 2.68260 0.00079 0.00000 0.01331 0.01337 2.69597 R5 2.07254 0.00035 0.00000 -0.00017 -0.00017 2.07237 R6 2.80283 -0.00059 0.00000 -0.00435 -0.00435 2.79849 R7 2.68301 0.00219 0.00000 0.01649 0.01647 2.69947 R8 2.28704 -0.00062 0.00000 -0.00132 -0.00132 2.28572 R9 2.60359 -0.00063 0.00000 0.00324 0.00324 2.60683 R10 2.28467 -0.00095 0.00000 -0.00091 -0.00091 2.28376 R11 2.60458 -0.00034 0.00000 0.00395 0.00395 2.60852 R12 2.74619 -0.00075 0.00000 -0.00047 -0.00047 2.74572 R13 2.74786 -0.00105 0.00000 -0.00195 -0.00195 2.74591 R14 2.06820 -0.00022 0.00000 -0.00118 -0.00118 2.06702 R15 2.07466 -0.00034 0.00000 -0.00169 -0.00169 2.07297 R16 2.06791 -0.00022 0.00000 0.00060 0.00060 2.06851 R17 2.07345 -0.00115 0.00000 -0.00453 -0.00453 2.06893 R18 2.06737 0.00025 0.00000 -0.00078 -0.00078 2.06659 R19 2.06960 -0.00007 0.00000 0.00058 0.00058 2.07018 R20 2.03702 -0.00029 0.00000 -0.00212 -0.00212 2.03490 R21 2.62652 -0.00051 0.00000 -0.00761 -0.00764 2.61888 R22 2.03277 -0.00012 0.00000 -0.00161 -0.00161 2.03116 A1 1.48148 -0.00067 0.00000 -0.02578 -0.02592 1.45556 A2 2.30591 0.00036 0.00000 0.01754 0.01752 2.32343 A3 1.30279 0.00001 0.00000 0.00323 0.00314 1.30594 A4 1.93938 0.00072 0.00000 0.02703 0.02706 1.96644 A5 2.15043 -0.00085 0.00000 -0.03330 -0.03326 2.11716 A6 2.12918 0.00008 0.00000 0.00153 0.00137 2.13054 A7 2.18353 0.00011 0.00000 -0.00904 -0.00901 2.17452 A8 1.59880 0.00015 0.00000 0.00359 0.00363 1.60243 A9 1.29732 -0.00040 0.00000 -0.00042 -0.00041 1.29690 A10 1.94791 0.00004 0.00000 0.01199 0.01201 1.95992 A11 2.08895 0.00022 0.00000 0.00218 0.00214 2.09109 A12 2.18790 -0.00024 0.00000 -0.01496 -0.01493 2.17297 A13 2.22715 0.00053 0.00000 0.00621 0.00621 2.23335 A14 1.92411 -0.00043 0.00000 -0.00104 -0.00104 1.92307 A15 2.12996 -0.00010 0.00000 -0.00501 -0.00501 2.12495 A16 2.22911 0.00047 0.00000 0.00526 0.00525 2.23436 A17 1.92314 0.00059 0.00000 0.00305 0.00304 1.92618 A18 2.13089 -0.00106 0.00000 -0.00825 -0.00825 2.12264 A19 2.04781 -0.00250 0.00000 -0.01179 -0.01179 2.03602 A20 2.04212 -0.00246 0.00000 -0.01637 -0.01637 2.02575 A21 1.87346 0.00078 0.00000 0.00284 0.00284 1.87630 A22 1.93256 0.00057 0.00000 0.00818 0.00819 1.94075 A23 1.81241 -0.00180 0.00000 -0.01250 -0.01249 1.79992 A24 1.94008 -0.00042 0.00000 -0.00755 -0.00756 1.93252 A25 1.95316 0.00027 0.00000 0.00240 0.00240 1.95556 A26 1.94688 0.00055 0.00000 0.00660 0.00662 1.95350 A27 1.95055 -0.00272 0.00000 -0.03179 -0.03182 1.91873 A28 1.87448 0.00173 0.00000 0.04709 0.04720 1.92168 A29 1.79052 0.00039 0.00000 -0.01797 -0.01811 1.77241 A30 1.93313 0.00025 0.00000 -0.00391 -0.00373 1.92941 A31 1.95175 0.00044 0.00000 0.00805 0.00771 1.95946 A32 1.95778 -0.00011 0.00000 -0.00140 -0.00137 1.95640 A33 2.20699 -0.00040 0.00000 -0.00823 -0.00822 2.19877 A34 1.79966 0.00045 0.00000 0.00062 0.00061 1.80027 A35 2.27090 -0.00004 0.00000 0.00721 0.00720 2.27810 A36 1.80759 0.00007 0.00000 0.00386 0.00377 1.81137 A37 2.20197 0.00005 0.00000 -0.00444 -0.00439 2.19757 A38 2.26670 -0.00014 0.00000 0.00061 0.00064 2.26734 D1 -0.05599 -0.00035 0.00000 -0.01563 -0.01557 -0.07156 D2 -2.11607 -0.00057 0.00000 -0.03032 -0.03024 -2.14631 D3 1.96106 -0.00033 0.00000 -0.01347 -0.01343 1.94763 D4 1.93365 0.00012 0.00000 0.00259 0.00250 1.93615 D5 -0.12643 -0.00010 0.00000 -0.01210 -0.01217 -0.13860 D6 -2.33249 0.00014 0.00000 0.00475 0.00465 -2.32784 D7 -2.26387 0.00031 0.00000 0.01096 0.01093 -2.25294 D8 1.95923 0.00009 0.00000 -0.00372 -0.00374 1.95549 D9 -0.24683 0.00032 0.00000 0.01313 0.01307 -0.23376 D10 -1.63548 0.00020 0.00000 0.11749 0.11743 -1.51805 D11 1.51598 0.00008 0.00000 0.11057 0.11050 1.62648 D12 0.15745 0.00016 0.00000 0.11740 0.11756 0.27500 D13 -2.97427 0.00004 0.00000 0.11048 0.11062 -2.86365 D14 2.93251 -0.00017 0.00000 0.09758 0.09750 3.03001 D15 -0.19921 -0.00028 0.00000 0.09066 0.09057 -0.10864 D16 -2.78746 -0.00013 0.00000 -0.00788 -0.00795 -2.79542 D17 0.24932 -0.00007 0.00000 -0.01095 -0.01102 0.23830 D18 2.21950 0.00032 0.00000 0.00672 0.00676 2.22626 D19 -1.02691 0.00038 0.00000 0.00365 0.00369 -1.02321 D20 -0.51104 0.00032 0.00000 0.01517 0.01507 -0.49597 D21 2.52574 0.00038 0.00000 0.01210 0.01201 2.53774 D22 1.55889 0.00020 0.00000 -0.00076 -0.00068 1.55821 D23 -1.64972 0.00011 0.00000 0.00177 0.00186 -1.64786 D24 -0.69335 -0.00003 0.00000 0.00328 0.00324 -0.69011 D25 2.38123 -0.00011 0.00000 0.00582 0.00578 2.38700 D26 2.81300 -0.00015 0.00000 0.00440 0.00436 2.81736 D27 -0.39561 -0.00023 0.00000 0.00694 0.00689 -0.38871 D28 0.25015 -0.00020 0.00000 -0.01084 -0.01091 0.23924 D29 -2.77520 0.00005 0.00000 -0.01121 -0.01127 -2.78647 D30 2.37676 -0.00026 0.00000 -0.02140 -0.02145 2.35531 D31 -0.64859 -0.00002 0.00000 -0.02177 -0.02181 -0.67040 D32 -1.15654 -0.00018 0.00000 -0.02116 -0.02117 -1.17771 D33 2.10129 0.00007 0.00000 -0.02153 -0.02152 2.07977 D34 -3.10716 -0.00010 0.00000 0.01019 0.01020 -3.09696 D35 -0.02819 -0.00015 0.00000 0.01306 0.01305 -0.01514 D36 3.13407 -0.00028 0.00000 -0.03347 -0.03349 3.10057 D37 0.00169 -0.00040 0.00000 -0.04002 -0.03999 -0.03830 D38 -1.57014 -0.00015 0.00000 -0.05223 -0.05224 -1.62237 D39 0.55040 0.00017 0.00000 -0.05479 -0.05477 0.49563 D40 2.64214 0.00006 0.00000 -0.05012 -0.05013 2.59201 D41 -0.66027 -0.00007 0.00000 -0.40930 -0.40885 -1.06912 D42 1.46328 -0.00028 0.00000 -0.40249 -0.40262 1.06066 D43 -2.75389 0.00051 0.00000 -0.39272 -0.39305 3.13624 D44 -0.37189 0.00028 0.00000 0.01844 0.01842 -0.35347 D45 2.64739 0.00004 0.00000 0.01837 0.01834 2.66573 D46 2.65944 0.00032 0.00000 0.01386 0.01381 2.67324 D47 -0.60447 0.00008 0.00000 0.01379 0.01373 -0.59074 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.884309 0.001800 NO RMS Displacement 0.153356 0.001200 NO Predicted change in Energy=-4.054487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977489 -0.622423 0.177870 2 6 0 1.030295 -0.954660 -0.371839 3 1 0 -0.684633 -1.160091 1.088590 4 1 0 1.782711 -1.424611 0.272876 5 6 0 1.270503 0.495642 -0.550647 6 6 0 -1.759964 0.603494 0.464822 7 8 0 1.641612 1.295937 0.276891 8 8 0 -1.871022 1.186246 1.517707 9 8 0 -2.399625 1.043174 -0.676639 10 8 0 1.087762 0.849062 -1.871501 11 6 0 -3.251396 2.212025 -0.537354 12 1 0 -4.267344 1.857272 -0.341281 13 1 0 -2.903508 2.861762 0.275142 14 1 0 -3.167497 2.698618 -1.514266 15 6 0 1.348296 2.239790 -2.202280 16 1 0 0.669589 2.890393 -1.641278 17 1 0 2.389743 2.489955 -1.981495 18 1 0 1.140696 2.252068 -3.277852 19 6 0 -1.040468 -1.282990 -1.085066 20 1 0 -1.881381 -1.283178 -1.757680 21 6 0 0.249277 -1.760500 -1.255721 22 1 0 0.602314 -2.609243 -1.812759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108022 0.000000 3 H 1.097389 2.261865 0.000000 4 H 2.875975 1.096650 2.612116 0.000000 5 C 2.614244 1.480895 3.041564 2.151260 0.000000 6 C 1.482390 3.303542 2.157697 4.086637 3.197896 7 O 3.248014 2.420691 3.478843 2.724207 1.209551 8 O 2.421745 4.070811 2.664012 4.660037 3.824160 9 O 2.350930 3.981030 3.303273 4.948078 3.712884 10 O 3.260438 2.346424 3.992521 3.201702 1.379476 11 C 3.703551 5.328054 4.539067 6.262892 4.836704 12 H 4.152295 5.997739 4.897431 6.910218 5.706629 13 H 3.982281 5.518919 4.664806 6.350878 4.868554 14 H 4.323051 5.680936 5.275330 6.685765 5.047524 15 C 4.389379 3.695423 5.149934 4.443303 2.403329 16 H 4.285095 4.065221 5.068779 4.849978 2.699149 17 H 5.068334 4.037879 5.674509 4.557905 2.697649 18 H 4.969045 4.328995 5.834421 5.151486 3.246463 19 C 1.426648 2.214622 2.206015 3.135985 2.964747 20 H 2.236062 3.241348 3.090083 4.191507 3.815167 21 C 2.203487 1.428500 2.593930 2.191084 2.574919 22 H 3.225808 2.235412 3.489141 2.673306 3.417560 6 7 8 9 10 6 C 0.000000 7 O 3.476423 0.000000 8 O 1.208512 3.726963 0.000000 9 O 1.380370 4.159893 2.261648 0.000000 10 O 3.691647 2.263192 4.511633 3.691510 0.000000 11 C 2.411658 5.044178 2.679726 1.452971 4.739822 12 H 2.916970 5.967663 3.106200 2.064847 5.659967 13 H 2.538395 4.807279 2.327520 2.113539 4.958758 14 H 3.207411 5.320083 3.627806 2.007919 4.653569 15 C 4.410462 2.668929 5.031129 4.219761 1.453071 16 H 3.945668 2.677031 4.397500 3.709828 2.096402 17 H 5.173324 2.661896 5.665527 5.170481 2.097566 18 H 5.013904 3.715010 5.762274 4.556490 1.987221 19 C 2.545319 3.962240 3.682577 2.724915 3.113437 20 H 2.917840 4.816928 4.101991 2.617086 3.657214 21 C 3.547645 3.691788 4.568466 3.900334 2.809280 22 H 4.592321 4.549419 5.622734 4.862362 3.492705 11 12 13 14 15 11 C 0.000000 12 H 1.093821 0.000000 13 H 1.096966 1.802506 0.000000 14 H 1.094609 1.814778 1.816118 0.000000 15 C 4.891821 5.928326 4.960071 4.590890 0.000000 16 H 4.129523 5.208708 4.054690 3.843975 1.094829 17 H 5.829686 6.885303 5.766209 5.580749 1.093591 18 H 5.177103 6.166539 5.417664 4.676555 1.095493 19 C 4.171728 4.563682 4.743422 4.534497 4.400493 20 H 3.947477 4.190636 4.728387 4.191425 4.799977 21 C 5.343380 5.858698 5.800768 5.623604 4.255130 22 H 6.302568 6.769680 6.825102 6.517205 4.921517 16 17 18 19 20 16 H 0.000000 17 H 1.798618 0.000000 18 H 1.818728 1.815834 0.000000 19 C 4.544315 5.177360 4.697065 0.000000 20 H 4.892821 5.703431 4.893039 1.076821 0.000000 21 C 4.685736 4.814012 4.580866 1.385851 2.240425 22 H 5.502720 5.406034 5.105751 2.233208 2.816065 21 22 21 C 0.000000 22 H 1.074845 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.464575 1.382182 0.272705 2 6 0 -1.636341 1.245793 0.379036 3 1 0 0.336207 2.069008 1.118904 4 1 0 -2.253690 1.730052 1.145205 5 6 0 -1.579263 -0.224101 0.549928 6 6 0 1.555957 0.403248 0.491920 7 8 0 -1.497959 -0.850634 1.581364 8 8 0 2.100978 0.116549 1.531755 9 8 0 1.916219 -0.189647 -0.701439 10 8 0 -1.715459 -0.850902 -0.671353 11 6 0 3.015599 -1.138363 -0.652185 12 1 0 3.934787 -0.588576 -0.874158 13 1 0 3.079545 -1.620666 0.330988 14 1 0 2.763144 -1.852677 -1.442243 15 6 0 -1.735411 -2.303593 -0.644778 16 1 0 -0.791962 -2.682510 -0.238606 17 1 0 -2.580158 -2.657055 -0.046942 18 1 0 -1.854888 -2.540824 -1.707582 19 6 0 0.001755 1.720757 -1.033622 20 1 0 0.585322 1.694033 -1.938210 21 6 0 -1.354910 1.929851 -0.843041 22 1 0 -2.040303 2.551651 -1.389752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070330 0.7498428 0.6329001 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4357937623 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.020192 0.007082 0.009949 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148089453946 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9963 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 0.001088672 -0.003102469 -0.002618216 2 6 -0.002820854 -0.000597295 -0.001316008 3 1 -0.001211918 0.000921544 0.001111005 4 1 -0.000339594 0.000233273 -0.000109415 5 6 -0.000329208 0.000510155 0.000202992 6 6 0.001229823 0.000464816 0.000163547 7 8 0.000623985 -0.000202149 0.000139084 8 8 -0.000177548 -0.000343401 0.000547424 9 8 -0.000078877 -0.000305823 0.000309686 10 8 0.001104211 -0.000048335 0.001057466 11 6 -0.000174149 0.000057427 -0.000555953 12 1 0.000040970 -0.000179964 -0.000094423 13 1 0.000270848 0.000261512 -0.000011315 14 1 -0.000213874 0.000248347 0.000057904 15 6 -0.001104381 0.000150263 -0.001511555 16 1 -0.000118676 -0.000508622 -0.000023502 17 1 0.000317118 -0.000556158 0.000362912 18 1 0.000028302 0.001183872 -0.000267624 19 6 0.001198197 0.001846964 0.001986906 20 1 -0.000256168 -0.000431133 -0.000179185 21 6 0.000782655 0.000457620 0.000984494 22 1 0.000140466 -0.000060447 -0.000236225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102469 RMS 0.000908276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219397 RMS 0.000520221 Search for a saddle point. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06154 -0.00034 0.00031 0.00118 0.00320 Eigenvalues --- 0.00938 0.01152 0.01373 0.01533 0.01610 Eigenvalues --- 0.02085 0.02614 0.02927 0.03460 0.03584 Eigenvalues --- 0.03718 0.04279 0.04430 0.05459 0.06011 Eigenvalues --- 0.06012 0.06032 0.06043 0.08047 0.08292 Eigenvalues --- 0.08362 0.11263 0.11355 0.12474 0.13069 Eigenvalues --- 0.13429 0.14251 0.14291 0.14850 0.14876 Eigenvalues --- 0.16157 0.17058 0.21305 0.21625 0.23973 Eigenvalues --- 0.24339 0.25862 0.25876 0.25926 0.26286 Eigenvalues --- 0.26326 0.27249 0.27686 0.27703 0.29154 Eigenvalues --- 0.33335 0.35824 0.36978 0.38188 0.40146 Eigenvalues --- 0.50156 0.50691 0.60976 0.91985 0.92354 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64799 0.27339 0.24306 0.23967 0.21405 D30 A7 A2 A3 D21 1 0.16194 0.15459 0.14306 -0.13544 0.13455 RFO step: Lambda0=1.890735120D-05 Lambda=-5.66454110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11125617 RMS(Int)= 0.03488739 Iteration 2 RMS(Cart)= 0.06545642 RMS(Int)= 0.00607268 Iteration 3 RMS(Cart)= 0.00639083 RMS(Int)= 0.00008084 Iteration 4 RMS(Cart)= 0.00004315 RMS(Int)= 0.00007543 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98358 -0.00121 0.00000 0.03103 0.03094 4.01453 R2 2.07377 0.00015 0.00000 0.00216 0.00216 2.07593 R3 2.80131 -0.00023 0.00000 0.00494 0.00494 2.80625 R4 2.69597 -0.00186 0.00000 -0.01960 -0.01952 2.67645 R5 2.07237 -0.00040 0.00000 -0.00027 -0.00027 2.07209 R6 2.79849 0.00061 0.00000 0.00274 0.00274 2.80122 R7 2.69947 -0.00170 0.00000 -0.01515 -0.01514 2.68433 R8 2.28572 0.00015 0.00000 -0.00006 -0.00006 2.28567 R9 2.60683 0.00039 0.00000 0.00145 0.00145 2.60828 R10 2.28376 0.00033 0.00000 0.00026 0.00026 2.28402 R11 2.60852 0.00034 0.00000 -0.00136 -0.00136 2.60716 R12 2.74572 0.00030 0.00000 -0.00030 -0.00030 2.74542 R13 2.74591 0.00043 0.00000 0.00039 0.00039 2.74630 R14 2.06702 0.00000 0.00000 0.00124 0.00124 2.06826 R15 2.07297 0.00023 0.00000 0.00034 0.00034 2.07330 R16 2.06851 0.00004 0.00000 0.00006 0.00006 2.06858 R17 2.06893 -0.00024 0.00000 -0.00222 -0.00222 2.06670 R18 2.06659 0.00025 0.00000 0.00258 0.00258 2.06917 R19 2.07018 0.00027 0.00000 -0.00025 -0.00025 2.06993 R20 2.03490 0.00031 0.00000 0.00450 0.00450 2.03940 R21 2.61888 -0.00042 0.00000 0.00215 0.00219 2.62107 R22 2.03116 0.00022 0.00000 0.00237 0.00237 2.03354 A1 1.45556 0.00110 0.00000 0.03410 0.03395 1.48951 A2 2.32343 -0.00050 0.00000 -0.02362 -0.02351 2.29993 A3 1.30594 -0.00029 0.00000 -0.01026 -0.01032 1.29561 A4 1.96644 -0.00104 0.00000 -0.03064 -0.03059 1.93585 A5 2.11716 0.00076 0.00000 0.02775 0.02782 2.14498 A6 2.13054 0.00032 0.00000 0.00884 0.00857 2.13911 A7 2.17452 -0.00009 0.00000 0.00679 0.00683 2.18135 A8 1.60243 0.00007 0.00000 -0.00332 -0.00326 1.59917 A9 1.29690 0.00020 0.00000 -0.00572 -0.00572 1.29118 A10 1.95992 -0.00016 0.00000 -0.00775 -0.00777 1.95215 A11 2.09109 -0.00018 0.00000 -0.00140 -0.00140 2.08969 A12 2.17297 0.00032 0.00000 0.01235 0.01233 2.18530 A13 2.23335 -0.00031 0.00000 -0.00772 -0.00773 2.22562 A14 1.92307 0.00008 0.00000 0.00723 0.00722 1.93029 A15 2.12495 0.00023 0.00000 -0.00004 -0.00005 2.12490 A16 2.23436 -0.00014 0.00000 -0.00343 -0.00345 2.23092 A17 1.92618 -0.00054 0.00000 -0.00157 -0.00159 1.92458 A18 2.12264 0.00069 0.00000 0.00497 0.00494 2.12759 A19 2.03602 0.00115 0.00000 0.00897 0.00897 2.04499 A20 2.02575 0.00066 0.00000 -0.00234 -0.00234 2.02341 A21 1.87630 -0.00031 0.00000 0.00599 0.00599 1.88228 A22 1.94075 -0.00006 0.00000 -0.01154 -0.01153 1.92922 A23 1.79992 0.00051 0.00000 0.00658 0.00658 1.80649 A24 1.93252 0.00023 0.00000 0.00512 0.00514 1.93766 A25 1.95556 -0.00012 0.00000 -0.00261 -0.00263 1.95293 A26 1.95350 -0.00025 0.00000 -0.00353 -0.00353 1.94997 A27 1.91873 -0.00088 0.00000 -0.01901 -0.01901 1.89972 A28 1.92168 -0.00124 0.00000 0.00825 0.00822 1.92991 A29 1.77241 0.00222 0.00000 0.00813 0.00810 1.78051 A30 1.92941 0.00037 0.00000 0.00022 0.00022 1.92962 A31 1.95946 -0.00040 0.00000 -0.00211 -0.00211 1.95735 A32 1.95640 -0.00004 0.00000 0.00461 0.00454 1.96095 A33 2.19877 0.00006 0.00000 0.00309 0.00307 2.20184 A34 1.80027 0.00042 0.00000 0.01087 0.01092 1.81119 A35 2.27810 -0.00047 0.00000 -0.01326 -0.01332 2.26479 A36 1.81137 -0.00044 0.00000 0.00092 0.00090 1.81227 A37 2.19757 0.00022 0.00000 0.00239 0.00241 2.19998 A38 2.26734 0.00025 0.00000 -0.00292 -0.00293 2.26442 D1 -0.07156 0.00029 0.00000 0.01694 0.01703 -0.05453 D2 -2.14631 0.00048 0.00000 0.02675 0.02683 -2.11948 D3 1.94763 0.00020 0.00000 0.01177 0.01181 1.95944 D4 1.93615 -0.00024 0.00000 0.00000 -0.00016 1.93600 D5 -0.13860 -0.00005 0.00000 0.00980 0.00964 -0.12895 D6 -2.32784 -0.00034 0.00000 -0.00517 -0.00538 -2.33322 D7 -2.25294 -0.00017 0.00000 -0.00259 -0.00252 -2.25547 D8 1.95549 0.00001 0.00000 0.00722 0.00728 1.96277 D9 -0.23376 -0.00027 0.00000 -0.00776 -0.00774 -0.24150 D10 -1.51805 -0.00043 0.00000 0.00288 0.00272 -1.51533 D11 1.62648 -0.00023 0.00000 0.01495 0.01477 1.64125 D12 0.27500 -0.00018 0.00000 0.00702 0.00726 0.28226 D13 -2.86365 0.00002 0.00000 0.01909 0.01931 -2.84434 D14 3.03001 0.00008 0.00000 0.02848 0.02843 3.05844 D15 -0.10864 0.00029 0.00000 0.04054 0.04048 -0.06816 D16 -2.79542 0.00017 0.00000 0.00123 0.00114 -2.79428 D17 0.23830 0.00020 0.00000 0.00658 0.00653 0.24482 D18 2.22626 -0.00064 0.00000 -0.02116 -0.02109 2.20517 D19 -1.02321 -0.00062 0.00000 -0.01581 -0.01570 -1.03891 D20 -0.49597 -0.00053 0.00000 -0.03143 -0.03161 -0.52758 D21 2.53774 -0.00051 0.00000 -0.02608 -0.02622 2.51152 D22 1.55821 0.00002 0.00000 0.07362 0.07370 1.63190 D23 -1.64786 -0.00007 0.00000 0.06437 0.06446 -1.58340 D24 -0.69011 0.00015 0.00000 0.07057 0.07053 -0.61958 D25 2.38700 0.00006 0.00000 0.06133 0.06130 2.44830 D26 2.81736 0.00026 0.00000 0.06190 0.06184 2.87920 D27 -0.38871 0.00017 0.00000 0.05266 0.05261 -0.33610 D28 0.23924 0.00010 0.00000 0.00535 0.00524 0.24447 D29 -2.78647 -0.00011 0.00000 0.00236 0.00224 -2.78423 D30 2.35531 0.00010 0.00000 0.01029 0.01024 2.36555 D31 -0.67040 -0.00012 0.00000 0.00730 0.00725 -0.66315 D32 -1.17771 -0.00001 0.00000 0.01864 0.01865 -1.15905 D33 2.07977 -0.00022 0.00000 0.01565 0.01566 2.09543 D34 -3.09696 -0.00061 0.00000 -0.06013 -0.06011 3.12612 D35 -0.01514 -0.00072 0.00000 -0.06906 -0.06908 -0.08422 D36 3.10057 0.00013 0.00000 0.01116 0.01113 3.11171 D37 -0.03830 0.00032 0.00000 0.02234 0.02236 -0.01594 D38 -1.62237 0.00012 0.00000 0.16108 0.16110 -1.46127 D39 0.49563 0.00017 0.00000 0.16427 0.16426 0.65989 D40 2.59201 0.00014 0.00000 0.15823 0.15821 2.75022 D41 -1.06912 0.00040 0.00000 -0.39830 -0.39830 -1.46742 D42 1.06066 -0.00053 0.00000 -0.40512 -0.40518 0.65548 D43 3.13624 0.00007 0.00000 -0.39190 -0.39185 2.74439 D44 -0.35347 -0.00036 0.00000 -0.01399 -0.01403 -0.36750 D45 2.66573 -0.00013 0.00000 -0.01032 -0.01037 2.65536 D46 2.67324 -0.00028 0.00000 -0.00673 -0.00682 2.66642 D47 -0.59074 -0.00005 0.00000 -0.00306 -0.00316 -0.59390 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.699467 0.001800 NO RMS Displacement 0.154310 0.001200 NO Predicted change in Energy=-4.420858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972762 -0.641737 0.169738 2 6 0 1.044903 -0.992135 -0.395340 3 1 0 -0.707703 -1.159296 1.101752 4 1 0 1.802757 -1.465071 0.240515 5 6 0 1.294018 0.459357 -0.564024 6 6 0 -1.717581 0.611445 0.452608 7 8 0 1.740679 1.230067 0.254172 8 8 0 -1.798857 1.204379 1.502683 9 8 0 -2.366720 1.048511 -0.683623 10 8 0 1.030130 0.849771 -1.861333 11 6 0 -3.176211 2.249046 -0.564859 12 1 0 -4.157760 1.955066 -0.180134 13 1 0 -2.693363 2.974419 0.101789 14 1 0 -3.235208 2.620306 -1.592929 15 6 0 1.217936 2.261476 -2.150867 16 1 0 0.312318 2.804162 -1.865521 17 1 0 2.086727 2.652696 -1.611353 18 1 0 1.370078 2.253508 -3.235580 19 6 0 -1.032624 -1.297579 -1.084153 20 1 0 -1.870862 -1.296521 -1.763888 21 6 0 0.251083 -1.792715 -1.259460 22 1 0 0.587494 -2.651411 -1.813953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124397 0.000000 3 H 1.098532 2.311029 0.000000 4 H 2.895927 1.096505 2.671635 0.000000 5 C 2.624711 1.482344 3.066224 2.146980 0.000000 6 C 1.485004 3.304815 2.139338 4.092638 3.182200 7 O 3.297505 2.417468 3.524488 2.695887 1.209522 8 O 2.422255 4.063759 2.634069 4.657323 3.793707 9 O 2.351231 3.985789 3.288513 4.955468 3.709772 10 O 3.218916 2.354139 3.979483 3.220747 1.380244 11 C 3.708295 5.324640 4.526358 6.263658 4.815178 12 H 4.124319 5.983311 4.821346 6.884914 5.666251 13 H 4.005205 5.473145 4.693652 6.320080 4.761098 14 H 4.343569 5.727417 5.285356 6.740395 5.122718 15 C 4.314280 3.701054 5.097970 4.466305 2.402394 16 H 4.203324 4.136422 5.055112 4.988301 2.855826 17 H 4.835913 3.981065 5.449868 4.523943 2.556565 18 H 5.046537 4.325147 5.897190 5.108647 3.219002 19 C 1.416317 2.209950 2.214244 3.134036 2.961524 20 H 2.230299 3.235314 3.095749 4.188259 3.813037 21 C 2.205710 1.420487 2.625988 2.182880 2.577436 22 H 3.226177 2.230444 3.522113 2.665540 3.426131 6 7 8 9 10 6 C 0.000000 7 O 3.518754 0.000000 8 O 1.208650 3.753365 0.000000 9 O 1.379649 4.217007 2.264222 0.000000 10 O 3.600144 2.263817 4.409707 3.600706 0.000000 11 C 2.417556 5.087724 2.695026 1.452812 4.618671 12 H 2.856598 5.958676 2.993297 2.069581 5.564378 13 H 2.580478 4.767254 2.428104 2.105395 4.715122 14 H 3.243908 5.486711 3.694695 2.012871 4.626008 15 C 4.256518 2.668573 4.854578 4.058799 1.453277 16 H 3.781828 3.001848 4.284993 3.414152 2.082047 17 H 4.785332 2.371457 5.185808 4.823617 2.104621 18 H 5.082591 3.655564 5.796029 4.682751 1.993639 19 C 2.544636 3.983882 3.679487 2.728438 3.077348 20 H 2.928598 4.847622 4.114629 2.629073 3.609961 21 C 3.547789 3.694210 4.562265 3.906027 2.819911 22 H 4.593136 4.546740 5.617995 4.867695 3.529368 11 12 13 14 15 11 C 0.000000 12 H 1.094475 0.000000 13 H 1.097145 1.806383 0.000000 14 H 1.094643 1.813736 1.814128 0.000000 15 C 4.671628 5.733741 4.569574 4.502283 0.000000 16 H 3.764268 4.852122 3.596305 3.562731 1.093652 17 H 5.381134 6.444276 5.087988 5.322066 1.094955 18 H 5.272714 6.323117 5.307475 4.903213 1.095359 19 C 4.176503 4.600371 4.734392 4.523279 4.343935 20 H 3.963918 4.279134 4.732672 4.151169 4.727554 21 C 5.344591 5.886315 5.766136 5.633843 4.262145 22 H 6.303982 6.812226 6.788523 6.515590 4.964617 16 17 18 19 20 16 H 0.000000 17 H 1.798909 0.000000 18 H 1.816352 1.819629 0.000000 19 C 4.386763 5.060925 4.797065 0.000000 20 H 4.646742 5.593040 5.027154 1.079205 0.000000 21 C 4.637062 4.822354 4.639948 1.387010 2.236808 22 H 5.462752 5.515641 5.166400 2.233888 2.807445 21 22 21 C 0.000000 22 H 1.076101 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.388160 1.416575 0.276717 2 6 0 -1.721233 1.174315 0.346266 3 1 0 0.250291 2.082511 1.139442 4 1 0 -2.380461 1.618458 1.101565 5 6 0 -1.589424 -0.291612 0.522416 6 6 0 1.501843 0.463648 0.515210 7 8 0 -1.564235 -0.909301 1.562017 8 8 0 2.026110 0.184835 1.567940 9 8 0 1.915909 -0.095475 -0.676159 10 8 0 -1.586791 -0.929462 -0.701598 11 6 0 3.030155 -1.026070 -0.620385 12 1 0 3.955782 -0.442172 -0.632755 13 1 0 2.968426 -1.646735 0.282218 14 1 0 2.911279 -1.622041 -1.530842 15 6 0 -1.442246 -2.375060 -0.664629 16 1 0 -0.378886 -2.622226 -0.599447 17 1 0 -1.987468 -2.794652 0.187195 18 1 0 -1.877196 -2.672348 -1.624967 19 6 0 -0.078685 1.733779 -1.022279 20 1 0 0.510512 1.741296 -1.926422 21 6 0 -1.447357 1.882871 -0.854035 22 1 0 -2.147491 2.482465 -1.409276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975851 0.7680023 0.6435235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4155910172 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.002019 0.009640 -0.026083 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148123944381 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9963 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 -0.001070536 0.003139127 0.003696262 2 6 0.002491715 0.000514500 0.000428697 3 1 0.001884666 -0.000511672 -0.001491448 4 1 0.000472238 -0.000089388 -0.000140720 5 6 -0.001758049 -0.001604660 0.000047633 6 6 -0.001967281 -0.000358076 0.000136990 7 8 0.000363178 0.000263479 0.000839013 8 8 0.000130969 0.000176713 -0.000924196 9 8 0.000379723 0.000299233 -0.001453972 10 8 -0.000682778 -0.000197384 0.002059627 11 6 0.000297450 -0.000062979 0.001490854 12 1 0.000130822 0.000399237 0.000095887 13 1 -0.000428603 -0.000146473 0.000030225 14 1 0.000423753 -0.000836074 -0.000036758 15 6 0.000547198 -0.000318229 -0.002053843 16 1 -0.000477522 -0.001182674 0.000148566 17 1 0.000928623 0.000760173 -0.000122918 18 1 0.000120262 0.001325577 -0.000103120 19 6 -0.003186451 -0.000527374 -0.002724601 20 1 0.000167871 0.000518332 0.000083325 21 6 0.001272699 -0.001454394 -0.000296174 22 1 -0.000039946 -0.000106996 0.000290669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003696262 RMS 0.001176588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002952614 RMS 0.000781170 Search for a saddle point. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06163 -0.00021 0.00037 0.00119 0.00324 Eigenvalues --- 0.00944 0.01150 0.01377 0.01533 0.01613 Eigenvalues --- 0.02084 0.02614 0.02947 0.03476 0.03591 Eigenvalues --- 0.03728 0.04274 0.04452 0.05469 0.06012 Eigenvalues --- 0.06015 0.06034 0.06045 0.08055 0.08308 Eigenvalues --- 0.08367 0.11266 0.11364 0.12479 0.13071 Eigenvalues --- 0.13433 0.14256 0.14333 0.14856 0.14886 Eigenvalues --- 0.16167 0.17058 0.21320 0.21630 0.23976 Eigenvalues --- 0.24342 0.25864 0.25878 0.25928 0.26287 Eigenvalues --- 0.26334 0.27251 0.27686 0.27705 0.29150 Eigenvalues --- 0.33338 0.35825 0.36985 0.38188 0.40143 Eigenvalues --- 0.50164 0.50697 0.60974 0.91990 0.92354 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64631 0.27377 0.24358 0.24165 0.21503 D30 A7 A2 A3 D21 1 0.16114 0.15530 0.14370 -0.13592 0.13332 RFO step: Lambda0=3.952859615D-05 Lambda=-5.73926230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12017091 RMS(Int)= 0.03280243 Iteration 2 RMS(Cart)= 0.06306671 RMS(Int)= 0.00519450 Iteration 3 RMS(Cart)= 0.00540000 RMS(Int)= 0.00012975 Iteration 4 RMS(Cart)= 0.00002782 RMS(Int)= 0.00012839 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01453 0.00116 0.00000 -0.04855 -0.04869 3.96584 R2 2.07593 -0.00057 0.00000 -0.00456 -0.00456 2.07136 R3 2.80625 -0.00005 0.00000 -0.00721 -0.00721 2.79904 R4 2.67645 0.00216 0.00000 0.02549 0.02558 2.70203 R5 2.07209 0.00028 0.00000 0.00056 0.00056 2.07265 R6 2.80122 -0.00119 0.00000 -0.00240 -0.00240 2.79882 R7 2.68433 0.00118 0.00000 0.01780 0.01782 2.70215 R8 2.28567 0.00087 0.00000 0.00107 0.00107 2.28674 R9 2.60828 0.00009 0.00000 -0.00383 -0.00383 2.60445 R10 2.28402 -0.00073 0.00000 -0.00077 -0.00077 2.28324 R11 2.60716 -0.00059 0.00000 0.00340 0.00340 2.61056 R12 2.74542 -0.00064 0.00000 0.00011 0.00011 2.74553 R13 2.74630 0.00114 0.00000 -0.00080 -0.00080 2.74549 R14 2.06826 -0.00019 0.00000 0.00137 0.00137 2.06962 R15 2.07330 -0.00027 0.00000 -0.00302 -0.00302 2.07028 R16 2.06858 -0.00027 0.00000 -0.00041 -0.00041 2.06816 R17 2.06670 -0.00015 0.00000 0.00117 0.00117 2.06787 R18 2.06917 0.00095 0.00000 0.00556 0.00556 2.07472 R19 2.06993 0.00011 0.00000 -0.00140 -0.00140 2.06853 R20 2.03940 -0.00018 0.00000 -0.00527 -0.00527 2.03413 R21 2.62107 0.00231 0.00000 -0.00245 -0.00235 2.61871 R22 2.03354 -0.00008 0.00000 -0.00258 -0.00258 2.03096 A1 1.48951 -0.00143 0.00000 -0.04646 -0.04668 1.44283 A2 2.29993 0.00053 0.00000 0.02998 0.03021 2.33014 A3 1.29561 0.00055 0.00000 0.01558 0.01551 1.31112 A4 1.93585 0.00128 0.00000 0.04190 0.04197 1.97781 A5 2.14498 -0.00060 0.00000 -0.03356 -0.03341 2.11158 A6 2.13911 -0.00068 0.00000 -0.01489 -0.01530 2.12381 A7 2.18135 0.00017 0.00000 -0.00658 -0.00654 2.17481 A8 1.59917 -0.00059 0.00000 -0.00115 -0.00102 1.59815 A9 1.29118 0.00025 0.00000 0.00724 0.00718 1.29836 A10 1.95215 0.00022 0.00000 0.00912 0.00908 1.96123 A11 2.08969 -0.00003 0.00000 0.00480 0.00481 2.09450 A12 2.18530 -0.00014 0.00000 -0.01670 -0.01669 2.16862 A13 2.22562 0.00000 0.00000 0.00100 0.00099 2.22661 A14 1.93029 -0.00089 0.00000 -0.00822 -0.00823 1.92206 A15 2.12490 0.00088 0.00000 0.00660 0.00659 2.13149 A16 2.23092 0.00030 0.00000 0.00460 0.00458 2.23550 A17 1.92458 0.00041 0.00000 0.00276 0.00274 1.92732 A18 2.12759 -0.00071 0.00000 -0.00719 -0.00722 2.12037 A19 2.04499 -0.00243 0.00000 -0.01257 -0.01257 2.03242 A20 2.02341 0.00295 0.00000 0.02290 0.02290 2.04631 A21 1.88228 0.00062 0.00000 0.02732 0.02737 1.90965 A22 1.92922 0.00049 0.00000 -0.01815 -0.01815 1.91107 A23 1.80649 -0.00151 0.00000 -0.01064 -0.01067 1.79582 A24 1.93766 -0.00035 0.00000 -0.00771 -0.00764 1.93002 A25 1.95293 0.00025 0.00000 0.00069 0.00070 1.95364 A26 1.94997 0.00046 0.00000 0.00874 0.00865 1.95862 A27 1.89972 -0.00250 0.00000 -0.03319 -0.03311 1.86661 A28 1.92991 0.00109 0.00000 0.01180 0.01176 1.94167 A29 1.78051 0.00220 0.00000 0.02756 0.02754 1.80805 A30 1.92962 0.00043 0.00000 0.00993 0.00998 1.93960 A31 1.95735 -0.00031 0.00000 -0.00375 -0.00360 1.95375 A32 1.96095 -0.00086 0.00000 -0.01225 -0.01240 1.94855 A33 2.20184 0.00016 0.00000 -0.00226 -0.00231 2.19953 A34 1.81119 -0.00095 0.00000 -0.01938 -0.01927 1.79192 A35 2.26479 0.00078 0.00000 0.02134 0.02127 2.28606 A36 1.81227 0.00021 0.00000 -0.00132 -0.00128 1.81099 A37 2.19998 -0.00021 0.00000 -0.00212 -0.00214 2.19785 A38 2.26442 -0.00001 0.00000 0.00395 0.00392 2.26834 D1 -0.05453 -0.00033 0.00000 -0.02832 -0.02816 -0.08269 D2 -2.11948 -0.00020 0.00000 -0.03644 -0.03633 -2.15580 D3 1.95944 -0.00020 0.00000 -0.01793 -0.01787 1.94157 D4 1.93600 0.00025 0.00000 -0.00515 -0.00541 1.93058 D5 -0.12895 0.00038 0.00000 -0.01327 -0.01358 -0.14253 D6 -2.33322 0.00037 0.00000 0.00524 0.00488 -2.32834 D7 -2.25547 -0.00009 0.00000 -0.00618 -0.00604 -2.26150 D8 1.96277 0.00004 0.00000 -0.01430 -0.01420 1.94857 D9 -0.24150 0.00003 0.00000 0.00421 0.00426 -0.23724 D10 -1.51533 0.00053 0.00000 0.09115 0.09082 -1.42451 D11 1.64125 0.00013 0.00000 0.07813 0.07777 1.71902 D12 0.28226 0.00004 0.00000 0.08298 0.08336 0.36563 D13 -2.84434 -0.00037 0.00000 0.06995 0.07031 -2.77403 D14 3.05844 -0.00005 0.00000 0.05876 0.05874 3.11718 D15 -0.06816 -0.00045 0.00000 0.04573 0.04569 -0.02248 D16 -2.79428 -0.00023 0.00000 -0.00142 -0.00146 -2.79574 D17 0.24482 -0.00018 0.00000 -0.00305 -0.00308 0.24174 D18 2.20517 0.00090 0.00000 0.03024 0.03041 2.23558 D19 -1.03891 0.00095 0.00000 0.02861 0.02879 -1.01012 D20 -0.52758 0.00062 0.00000 0.04133 0.04105 -0.48654 D21 2.51152 0.00067 0.00000 0.03970 0.03943 2.55095 D22 1.63190 0.00005 0.00000 -0.00006 0.00002 1.63192 D23 -1.58340 -0.00012 0.00000 -0.00935 -0.00927 -1.59267 D24 -0.61958 0.00009 0.00000 0.00474 0.00472 -0.61486 D25 2.44830 -0.00007 0.00000 -0.00455 -0.00456 2.44374 D26 2.87920 -0.00005 0.00000 0.01153 0.01146 2.89065 D27 -0.33610 -0.00022 0.00000 0.00224 0.00217 -0.33393 D28 0.24447 0.00000 0.00000 -0.00064 -0.00077 0.24370 D29 -2.78423 0.00003 0.00000 -0.00538 -0.00548 -2.78971 D30 2.36555 0.00032 0.00000 -0.00458 -0.00463 2.36092 D31 -0.66315 0.00035 0.00000 -0.00932 -0.00934 -0.67249 D32 -1.15905 0.00052 0.00000 -0.01154 -0.01152 -1.17057 D33 2.09543 0.00055 0.00000 -0.01628 -0.01623 2.07920 D34 3.12612 0.00019 0.00000 -0.00219 -0.00218 3.12393 D35 -0.08422 0.00000 0.00000 -0.01109 -0.01110 -0.09532 D36 3.11171 0.00011 0.00000 0.00188 0.00184 3.11355 D37 -0.01594 -0.00027 0.00000 -0.01035 -0.01031 -0.02626 D38 -1.46127 -0.00014 0.00000 0.37025 0.37030 -1.09097 D39 0.65989 0.00012 0.00000 0.36715 0.36702 1.02691 D40 2.75022 0.00005 0.00000 0.36247 0.36255 3.11277 D41 -1.46742 0.00022 0.00000 -0.22584 -0.22594 -1.69336 D42 0.65548 -0.00019 0.00000 -0.22767 -0.22783 0.42765 D43 2.74439 0.00053 0.00000 -0.22125 -0.22099 2.52340 D44 -0.36750 0.00026 0.00000 0.01034 0.01035 -0.35715 D45 2.65536 0.00021 0.00000 0.01475 0.01475 2.67011 D46 2.66642 0.00025 0.00000 0.00652 0.00645 2.67288 D47 -0.59390 0.00020 0.00000 0.01093 0.01086 -0.58304 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.827585 0.001800 NO RMS Displacement 0.169134 0.001200 NO Predicted change in Energy=-4.328764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967652 -0.613171 0.139762 2 6 0 1.029624 -0.995789 -0.378645 3 1 0 -0.696526 -1.181090 1.037223 4 1 0 1.757512 -1.495050 0.272424 5 6 0 1.309452 0.450500 -0.532003 6 6 0 -1.725118 0.624777 0.435823 7 8 0 1.753424 1.208513 0.300236 8 8 0 -1.771091 1.239891 1.474749 9 8 0 -2.429884 1.036947 -0.678548 10 8 0 1.089216 0.840527 -1.835406 11 6 0 -3.251097 2.225185 -0.521903 12 1 0 -4.027345 2.035114 0.226943 13 1 0 -2.620599 3.067892 -0.217703 14 1 0 -3.673148 2.363941 -1.522096 15 6 0 1.296714 2.242710 -2.154163 16 1 0 0.315862 2.726521 -2.118375 17 1 0 1.995415 2.711875 -1.449128 18 1 0 1.703835 2.218112 -3.169955 19 6 0 -1.035528 -1.247242 -1.140013 20 1 0 -1.866038 -1.206274 -1.823566 21 6 0 0.241283 -1.764197 -1.291183 22 1 0 0.580158 -2.611947 -1.858229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098632 0.000000 3 H 1.096119 2.240225 0.000000 4 H 2.867374 1.096801 2.589554 0.000000 5 C 2.601513 1.481072 3.024650 2.152447 0.000000 6 C 1.481189 3.298211 2.163525 4.080329 3.189934 7 O 3.278497 2.417378 3.500801 2.703710 1.210089 8 O 2.421062 4.034518 2.684636 4.623476 3.760311 9 O 2.351732 4.023699 3.296679 4.984942 3.787880 10 O 3.200818 2.344731 3.940534 3.216285 1.378218 11 C 3.702456 5.359083 4.534249 6.289457 4.893692 12 H 4.047559 5.926723 4.700519 6.777071 5.618577 13 H 4.050956 5.464754 4.830191 6.342597 4.732318 14 H 4.352548 5.891632 5.289389 6.899578 5.428429 15 C 4.306449 3.702928 5.087274 4.480123 2.417350 16 H 4.230855 4.170337 5.123686 5.061219 2.946875 17 H 4.728665 3.978123 5.346370 4.551765 2.534853 18 H 5.109524 4.309888 5.917487 5.063637 3.199809 19 C 1.429853 2.215347 2.204463 3.139659 2.958199 20 H 2.239090 3.242986 3.090712 4.196031 3.807463 21 C 2.198634 1.429915 2.577008 2.194597 2.573368 22 H 3.222234 2.236773 3.472882 2.678302 3.416039 6 7 8 9 10 6 C 0.000000 7 O 3.529786 0.000000 8 O 1.208241 3.715195 0.000000 9 O 1.381449 4.299712 2.260947 0.000000 10 O 3.622914 2.266617 4.392946 3.709578 0.000000 11 C 2.409804 5.172501 2.673544 1.452872 4.741401 12 H 2.707938 5.840028 2.698162 2.090007 5.644423 13 H 2.682871 4.780966 2.632042 2.091289 4.619616 14 H 3.263886 5.839828 3.723223 2.004542 5.009896 15 C 4.296185 2.702262 4.856549 4.185551 1.452851 16 H 3.886754 3.196969 4.413160 3.530848 2.057941 17 H 4.663839 2.319252 4.990227 4.794002 2.114793 18 H 5.224755 3.614412 5.882627 4.968893 2.014079 19 C 2.542292 3.985387 3.682915 2.715640 3.058903 20 H 2.911604 4.841718 4.107507 2.580896 3.594866 21 C 3.543513 3.695428 4.552425 3.918784 2.792805 22 H 4.588393 4.542184 5.610149 4.875083 3.489877 11 12 13 14 15 11 C 0.000000 12 H 1.095197 0.000000 13 H 1.095546 1.800909 0.000000 14 H 1.094425 1.814586 1.817924 0.000000 15 C 4.831891 5.835954 4.447038 5.011360 0.000000 16 H 3.939957 4.984176 3.514527 4.049594 1.094269 17 H 5.350001 6.288152 4.790694 5.679700 1.097895 18 H 5.618147 6.664745 5.304588 5.625713 1.094617 19 C 4.165159 4.646870 4.688656 4.488169 4.318289 20 H 3.922705 4.402548 4.627813 4.012849 4.691245 21 C 5.357581 5.912754 5.717676 5.693647 4.232490 22 H 6.313646 6.868202 6.722853 6.554621 4.916169 16 17 18 19 20 16 H 0.000000 17 H 1.808039 0.000000 18 H 1.814048 1.813854 0.000000 19 C 4.309785 4.995676 4.861425 0.000000 20 H 4.507159 5.513884 5.126712 1.076415 0.000000 21 C 4.566877 4.810109 4.639787 1.385764 2.243995 22 H 5.351334 5.523893 5.129595 2.233539 2.821524 21 22 21 C 0.000000 22 H 1.074736 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.403944 1.369343 0.298413 2 6 0 -1.686939 1.205137 0.372568 3 1 0 0.239945 2.050505 1.141384 4 1 0 -2.321780 1.671927 1.135495 5 6 0 -1.606565 -0.265470 0.528875 6 6 0 1.510712 0.411475 0.525291 7 8 0 -1.599308 -0.898640 1.560068 8 8 0 1.989582 0.061682 1.577990 9 8 0 1.978830 -0.078359 -0.678591 10 8 0 -1.643797 -0.876350 -0.706002 11 6 0 3.094852 -1.006040 -0.609746 12 1 0 3.962898 -0.499607 -0.174453 13 1 0 2.811863 -1.874186 -0.004386 14 1 0 3.258848 -1.269093 -1.659353 15 6 0 -1.551591 -2.326003 -0.733963 16 1 0 -0.504695 -2.575295 -0.932172 17 1 0 -1.890294 -2.764612 0.213811 18 1 0 -2.204097 -2.609298 -1.565928 19 6 0 -0.037877 1.708262 -1.018555 20 1 0 0.563028 1.692653 -1.911493 21 6 0 -1.398591 1.902338 -0.842102 22 1 0 -2.085840 2.516094 -1.395318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146443 0.7488534 0.6379575 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8543539139 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.011601 0.003271 0.009399 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148005910263 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9963 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 0.000273382 -0.004323918 -0.004965794 2 6 -0.003506474 -0.000293971 -0.001938115 3 1 -0.002327908 0.001102881 0.002373523 4 1 -0.000587704 0.000253221 -0.000187453 5 6 0.002186966 0.000965118 0.000238298 6 6 0.002012493 0.001982295 0.000940572 7 8 -0.000536741 -0.000044149 -0.000231212 8 8 -0.000642369 -0.000277237 0.000217177 9 8 -0.000385648 -0.000596798 -0.000774867 10 8 -0.000505509 -0.000291395 -0.000937342 11 6 0.000207012 0.000077293 0.001190318 12 1 0.000162492 0.000152479 -0.000142907 13 1 -0.000277239 -0.000021467 -0.000105539 14 1 0.000419182 -0.000351221 -0.000119548 15 6 0.000467506 0.000470508 0.000797777 16 1 0.000042597 -0.000091261 0.000102033 17 1 -0.000193021 0.000008525 -0.000198479 18 1 -0.000089068 -0.000217752 0.000029907 19 6 0.002476448 0.001385383 0.004224644 20 1 -0.000171429 -0.000627719 -0.000180471 21 6 0.000814097 0.000769762 -0.000119971 22 1 0.000160937 -0.000030578 -0.000212551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965794 RMS 0.001353932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727526 RMS 0.000676439 Search for a saddle point. Step number 30 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06171 -0.00053 0.00035 0.00125 0.00324 Eigenvalues --- 0.00952 0.01158 0.01392 0.01534 0.01613 Eigenvalues --- 0.02085 0.02614 0.02966 0.03499 0.03604 Eigenvalues --- 0.03757 0.04282 0.04521 0.05502 0.06013 Eigenvalues --- 0.06017 0.06036 0.06047 0.08078 0.08304 Eigenvalues --- 0.08374 0.11269 0.11376 0.12482 0.13087 Eigenvalues --- 0.13440 0.14267 0.14346 0.14861 0.14905 Eigenvalues --- 0.16167 0.17057 0.21320 0.21647 0.23985 Eigenvalues --- 0.24345 0.25867 0.25881 0.25936 0.26289 Eigenvalues --- 0.26338 0.27252 0.27686 0.27706 0.29166 Eigenvalues --- 0.33353 0.35823 0.36991 0.38189 0.40147 Eigenvalues --- 0.50166 0.50699 0.60967 0.91990 0.92355 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64926 0.27374 0.24325 0.23779 0.21173 D30 A7 A2 A3 D21 1 0.16216 0.15469 0.14140 -0.13556 0.13277 RFO step: Lambda0=3.073529506D-05 Lambda=-7.75691792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09888614 RMS(Int)= 0.02778407 Iteration 2 RMS(Cart)= 0.05310418 RMS(Int)= 0.00322721 Iteration 3 RMS(Cart)= 0.00335062 RMS(Int)= 0.00017642 Iteration 4 RMS(Cart)= 0.00000983 RMS(Int)= 0.00017629 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96584 -0.00069 0.00000 0.05223 0.05208 4.01791 R2 2.07136 0.00080 0.00000 0.00667 0.00667 2.07804 R3 2.79904 0.00028 0.00000 0.00881 0.00881 2.80786 R4 2.70203 -0.00273 0.00000 -0.02450 -0.02443 2.67760 R5 2.07265 -0.00062 0.00000 -0.00057 -0.00057 2.07208 R6 2.79882 0.00106 0.00000 0.00222 0.00222 2.80104 R7 2.70215 -0.00196 0.00000 -0.01831 -0.01828 2.68387 R8 2.28674 -0.00038 0.00000 -0.00005 -0.00005 2.28668 R9 2.60445 0.00020 0.00000 0.00088 0.00088 2.60533 R10 2.28324 0.00007 0.00000 -0.00085 -0.00085 2.28239 R11 2.61056 -0.00032 0.00000 0.00012 0.00012 2.61068 R12 2.74553 -0.00032 0.00000 0.00029 0.00029 2.74582 R13 2.74549 0.00004 0.00000 0.00229 0.00229 2.74778 R14 2.06962 -0.00024 0.00000 -0.00056 -0.00056 2.06906 R15 2.07028 -0.00021 0.00000 -0.00373 -0.00373 2.06656 R16 2.06816 -0.00010 0.00000 0.00063 0.00063 2.06879 R17 2.06787 -0.00008 0.00000 -0.00060 -0.00060 2.06727 R18 2.07472 -0.00025 0.00000 0.00096 0.00096 2.07568 R19 2.06853 -0.00006 0.00000 -0.00094 -0.00094 2.06758 R20 2.03413 0.00022 0.00000 0.00529 0.00529 2.03942 R21 2.61871 -0.00099 0.00000 0.00311 0.00324 2.62196 R22 2.03096 0.00019 0.00000 0.00214 0.00214 2.03309 A1 1.44283 0.00207 0.00000 0.05853 0.05823 1.50106 A2 2.33014 -0.00080 0.00000 -0.03915 -0.03878 2.29136 A3 1.31112 -0.00086 0.00000 -0.01792 -0.01795 1.29317 A4 1.97781 -0.00198 0.00000 -0.04953 -0.04935 1.92846 A5 2.11158 0.00095 0.00000 0.03451 0.03471 2.14629 A6 2.12381 0.00109 0.00000 0.02197 0.02139 2.14520 A7 2.17481 -0.00023 0.00000 0.00933 0.00935 2.18417 A8 1.59815 0.00041 0.00000 0.00323 0.00340 1.60155 A9 1.29836 0.00028 0.00000 -0.00459 -0.00469 1.29368 A10 1.96123 -0.00040 0.00000 -0.01147 -0.01152 1.94971 A11 2.09450 -0.00032 0.00000 -0.00910 -0.00908 2.08542 A12 2.16862 0.00064 0.00000 0.02121 0.02129 2.18991 A13 2.22661 -0.00010 0.00000 -0.00118 -0.00120 2.22541 A14 1.92206 0.00054 0.00000 0.00117 0.00116 1.92321 A15 2.13149 -0.00041 0.00000 0.00077 0.00076 2.13225 A16 2.23550 0.00033 0.00000 -0.00048 -0.00056 2.23493 A17 1.92732 -0.00039 0.00000 0.00105 0.00097 1.92829 A18 2.12037 0.00005 0.00000 -0.00061 -0.00069 2.11968 A19 2.03242 -0.00112 0.00000 -0.01077 -0.01077 2.02165 A20 2.04631 -0.00157 0.00000 -0.00243 -0.00243 2.04387 A21 1.90965 0.00029 0.00000 0.02613 0.02616 1.93581 A22 1.91107 0.00041 0.00000 -0.01436 -0.01439 1.89668 A23 1.79582 -0.00096 0.00000 -0.01490 -0.01494 1.78088 A24 1.93002 -0.00006 0.00000 -0.00406 -0.00402 1.92600 A25 1.95364 0.00026 0.00000 0.00429 0.00431 1.95795 A26 1.95862 0.00003 0.00000 0.00276 0.00263 1.96125 A27 1.86661 -0.00015 0.00000 -0.01827 -0.01826 1.84835 A28 1.94167 0.00028 0.00000 0.01084 0.01083 1.95250 A29 1.80805 -0.00035 0.00000 0.00671 0.00669 1.81474 A30 1.93960 -0.00004 0.00000 0.00327 0.00329 1.94289 A31 1.95375 0.00012 0.00000 0.00003 0.00003 1.95378 A32 1.94855 0.00011 0.00000 -0.00282 -0.00286 1.94569 A33 2.19953 -0.00022 0.00000 0.00117 0.00106 2.20059 A34 1.79192 0.00138 0.00000 0.02348 0.02361 1.81553 A35 2.28606 -0.00117 0.00000 -0.02570 -0.02577 2.26029 A36 1.81099 -0.00088 0.00000 -0.00076 -0.00072 1.81026 A37 2.19785 0.00044 0.00000 0.00170 0.00159 2.19943 A38 2.26834 0.00044 0.00000 -0.00290 -0.00299 2.26535 D1 -0.08269 0.00050 0.00000 0.03293 0.03318 -0.04951 D2 -2.15580 0.00078 0.00000 0.04122 0.04139 -2.11441 D3 1.94157 0.00028 0.00000 0.01921 0.01931 1.96088 D4 1.93058 -0.00050 0.00000 0.00884 0.00844 1.93902 D5 -0.14253 -0.00022 0.00000 0.01713 0.01665 -0.12588 D6 -2.32834 -0.00071 0.00000 -0.00487 -0.00543 -2.33377 D7 -2.26150 0.00002 0.00000 0.01339 0.01359 -2.24791 D8 1.94857 0.00030 0.00000 0.02168 0.02181 1.97038 D9 -0.23724 -0.00019 0.00000 -0.00032 -0.00027 -0.23751 D10 -1.42451 -0.00080 0.00000 -0.04950 -0.05005 -1.47456 D11 1.71902 -0.00032 0.00000 -0.02582 -0.02637 1.69265 D12 0.36563 -0.00028 0.00000 -0.03870 -0.03817 0.32746 D13 -2.77403 0.00021 0.00000 -0.01502 -0.01449 -2.78852 D14 3.11718 0.00004 0.00000 -0.01359 -0.01357 3.10361 D15 -0.02248 0.00053 0.00000 0.01009 0.01010 -0.01237 D16 -2.79574 0.00034 0.00000 0.01047 0.01062 -2.78513 D17 0.24174 0.00021 0.00000 -0.00065 -0.00065 0.24110 D18 2.23558 -0.00119 0.00000 -0.03391 -0.03362 2.20196 D19 -1.01012 -0.00133 0.00000 -0.04503 -0.04488 -1.05500 D20 -0.48654 -0.00091 0.00000 -0.04239 -0.04265 -0.52918 D21 2.55095 -0.00104 0.00000 -0.05351 -0.05391 2.49704 D22 1.63192 -0.00042 0.00000 -0.00110 -0.00103 1.63089 D23 -1.59267 -0.00005 0.00000 0.00947 0.00953 -1.58314 D24 -0.61486 -0.00023 0.00000 -0.00933 -0.00933 -0.62419 D25 2.44374 0.00014 0.00000 0.00123 0.00123 2.44497 D26 2.89065 0.00008 0.00000 -0.00849 -0.00855 2.88210 D27 -0.33393 0.00045 0.00000 0.00208 0.00201 -0.33193 D28 0.24370 -0.00007 0.00000 -0.00345 -0.00353 0.24017 D29 -2.78971 -0.00011 0.00000 0.01434 0.01434 -2.77537 D30 2.36092 -0.00020 0.00000 0.00479 0.00473 2.36565 D31 -0.67249 -0.00025 0.00000 0.02257 0.02260 -0.64989 D32 -1.17057 -0.00054 0.00000 0.00409 0.00411 -1.16647 D33 2.07920 -0.00059 0.00000 0.02188 0.02198 2.10118 D34 3.12393 -0.00013 0.00000 -0.00303 -0.00304 3.12090 D35 -0.09532 0.00023 0.00000 0.00674 0.00675 -0.08857 D36 3.11355 -0.00016 0.00000 0.00242 0.00242 3.11597 D37 -0.02626 0.00028 0.00000 0.02427 0.02427 -0.00198 D38 -1.09097 -0.00019 0.00000 0.33760 0.33761 -0.75336 D39 1.02691 0.00018 0.00000 0.34002 0.33987 1.36678 D40 3.11277 -0.00011 0.00000 0.32857 0.32871 -2.84171 D41 -1.69336 0.00003 0.00000 -0.26866 -0.26864 -1.96200 D42 0.42765 0.00006 0.00000 -0.26994 -0.26999 0.15766 D43 2.52340 0.00013 0.00000 -0.26385 -0.26381 2.25959 D44 -0.35715 -0.00035 0.00000 -0.00462 -0.00454 -0.36169 D45 2.67011 -0.00031 0.00000 -0.02300 -0.02295 2.64716 D46 2.67288 -0.00040 0.00000 -0.01394 -0.01384 2.65903 D47 -0.58304 -0.00036 0.00000 -0.03233 -0.03225 -0.61529 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.635036 0.001800 NO RMS Displacement 0.143602 0.001200 NO Predicted change in Energy=-6.003611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994620 -0.653679 0.128226 2 6 0 1.031772 -1.007341 -0.409675 3 1 0 -0.760849 -1.190560 1.059000 4 1 0 1.776299 -1.501929 0.225439 5 6 0 1.298877 0.444941 -0.538453 6 6 0 -1.724969 0.606089 0.423751 7 8 0 1.737768 1.191142 0.307009 8 8 0 -1.785884 1.202928 1.472002 9 8 0 -2.404336 1.045143 -0.696193 10 8 0 1.060198 0.859889 -1.831361 11 6 0 -3.188377 2.256676 -0.526638 12 1 0 -3.740829 2.235641 0.418435 13 1 0 -2.513757 3.116942 -0.553749 14 1 0 -3.853783 2.221430 -1.395249 15 6 0 1.250886 2.272254 -2.119742 16 1 0 0.255227 2.671484 -2.334231 17 1 0 1.720944 2.801519 -1.279852 18 1 0 1.892786 2.276745 -3.005767 19 6 0 -1.033992 -1.287378 -1.138484 20 1 0 -1.856864 -1.262599 -1.836321 21 6 0 0.250584 -1.784317 -1.305860 22 1 0 0.591387 -2.637273 -1.866046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126189 0.000000 3 H 1.099650 2.324665 0.000000 4 H 2.899478 1.096498 2.688661 0.000000 5 C 2.628984 1.482246 3.077205 2.145173 0.000000 6 C 1.485853 3.301117 2.135653 4.091692 3.177334 7 O 3.301708 2.417725 3.532858 2.694582 1.210061 8 O 2.424628 4.045390 2.636295 4.643201 3.759285 9 O 2.356473 4.012683 3.283309 4.981435 3.754852 10 O 3.217631 2.347029 3.984312 3.212696 1.378681 11 C 3.702915 5.336398 4.504506 6.272219 4.839212 12 H 3.996755 5.829272 4.585788 6.666736 5.433312 13 H 4.121948 5.440702 4.922217 6.351825 4.655749 14 H 4.331517 5.938431 5.218357 6.941747 5.517238 15 C 4.319345 3.705142 5.112979 4.474415 2.416992 16 H 4.322329 4.223824 5.240402 5.126690 3.044917 17 H 4.614690 3.967314 5.250354 4.559455 2.506246 18 H 5.171693 4.273904 5.965426 4.973192 3.129835 19 C 1.416926 2.208385 2.216510 3.131143 2.967027 20 H 2.230178 3.231825 3.096663 4.184257 3.815608 21 C 2.210312 1.420244 2.639717 2.180005 2.580198 22 H 3.229116 2.229716 3.532338 2.658445 3.429737 6 7 8 9 10 6 C 0.000000 7 O 3.513754 0.000000 8 O 1.207790 3.711263 0.000000 9 O 1.381515 4.264359 2.260188 0.000000 10 O 3.592646 2.267478 4.373793 3.650469 0.000000 11 C 2.401924 5.108545 2.659311 1.453024 4.658723 12 H 2.592134 5.578389 2.449145 2.108528 5.477603 13 H 2.807504 4.746059 2.880437 2.079571 4.415850 14 H 3.232637 5.935033 3.678952 1.993295 5.117733 15 C 4.254548 2.700921 4.823490 4.110103 1.454063 16 H 3.974104 3.371274 4.561820 3.521567 2.045173 17 H 4.426793 2.260912 4.735613 4.521443 2.123835 18 H 5.257455 3.489563 5.893735 5.031524 2.019879 19 C 2.550146 3.989382 3.685322 2.741189 3.078387 20 H 2.935527 4.851401 4.126604 2.631595 3.607525 21 C 3.550831 3.696812 4.559315 3.927613 2.814863 22 H 4.596529 4.548969 5.616149 4.889081 3.528616 11 12 13 14 15 11 C 0.000000 12 H 1.094901 0.000000 13 H 1.093575 1.796536 0.000000 14 H 1.094757 1.817254 1.818168 0.000000 15 C 4.716490 5.600080 4.163937 5.156076 0.000000 16 H 3.911249 4.871919 3.322021 4.238891 1.093950 17 H 4.996560 5.747639 4.308063 5.606014 1.098404 18 H 5.653733 6.592758 5.112332 5.968238 1.094118 19 C 4.192379 4.707719 4.682910 4.508756 4.342178 20 H 3.984155 4.568471 4.610518 4.039887 4.715255 21 C 5.363139 5.921540 5.677111 5.735837 4.256615 22 H 6.327035 6.908852 6.668961 6.602135 4.960117 16 17 18 19 20 16 H 0.000000 17 H 1.810234 0.000000 18 H 1.813388 1.812098 0.000000 19 C 4.331799 4.932417 4.975514 0.000000 20 H 4.492867 5.443108 5.287195 1.079216 0.000000 21 C 4.572935 4.815862 4.698801 1.387480 2.234931 22 H 5.339954 5.585694 5.209623 2.234597 2.807944 21 22 21 C 0.000000 22 H 1.075867 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.389108 1.411001 0.285675 2 6 0 -1.721846 1.168222 0.360575 3 1 0 0.267085 2.069904 1.157561 4 1 0 -2.381038 1.606349 1.119402 5 6 0 -1.593100 -0.298984 0.527263 6 6 0 1.495643 0.445958 0.513779 7 8 0 -1.565407 -0.923124 1.563568 8 8 0 1.995803 0.121508 1.564174 9 8 0 1.951493 -0.059816 -0.688293 10 8 0 -1.596185 -0.919858 -0.703700 11 6 0 3.060836 -0.994271 -0.602086 12 1 0 3.813348 -0.642838 0.111377 13 1 0 2.673546 -1.970250 -0.296508 14 1 0 3.436331 -0.998364 -1.630424 15 6 0 -1.450168 -2.366515 -0.716415 16 1 0 -0.475433 -2.565414 -1.171452 17 1 0 -1.513807 -2.793070 0.293779 18 1 0 -2.274338 -2.709760 -1.348888 19 6 0 -0.086382 1.745722 -1.006436 20 1 0 0.496254 1.757679 -1.914786 21 6 0 -1.455712 1.888467 -0.834211 22 1 0 -2.157851 2.498495 -1.374910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010302 0.7627434 0.6413286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1508251411 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000461 -0.001723 -0.010181 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147873348159 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9963 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 -0.000199206 0.003018322 0.004366672 2 6 0.002802574 0.000335167 0.001249587 3 1 0.002514788 -0.000695238 -0.002359749 4 1 0.000542093 -0.000082223 0.000205957 5 6 -0.001273209 -0.000634572 0.000299648 6 6 -0.001182278 -0.002493702 -0.002720921 7 8 -0.000157055 -0.000132615 -0.000164084 8 8 0.000530751 0.000136679 0.000888382 9 8 0.000674483 0.000360373 0.002109753 10 8 -0.000557728 0.000339003 0.000852672 11 6 -0.000554810 -0.000073050 -0.002126061 12 1 -0.000215546 -0.000480054 0.000315551 13 1 0.000305953 -0.000000266 -0.000235369 14 1 -0.000628169 0.001132839 0.000015406 15 6 0.000837394 -0.000357713 -0.000358071 16 1 -0.000227816 -0.000348874 0.000228372 17 1 -0.000124998 -0.000328738 -0.000186826 18 1 0.000207120 0.000683327 -0.000321812 19 6 -0.002889968 0.000636935 -0.003372646 20 1 -0.000125921 0.000306156 0.000258452 21 6 -0.000241216 -0.001384975 0.001177519 22 1 -0.000037235 0.000063218 -0.000122431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366672 RMS 0.001277011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003179765 RMS 0.000752463 Search for a saddle point. Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06184 -0.00068 0.00035 0.00122 0.00324 Eigenvalues --- 0.00961 0.01168 0.01399 0.01535 0.01613 Eigenvalues --- 0.02085 0.02615 0.02994 0.03533 0.03616 Eigenvalues --- 0.03781 0.04279 0.04602 0.05545 0.06013 Eigenvalues --- 0.06017 0.06037 0.06047 0.08122 0.08275 Eigenvalues --- 0.08347 0.11270 0.11380 0.12494 0.13126 Eigenvalues --- 0.13459 0.14301 0.14349 0.14864 0.14923 Eigenvalues --- 0.16171 0.17062 0.21350 0.21655 0.23990 Eigenvalues --- 0.24351 0.25868 0.25884 0.25943 0.26291 Eigenvalues --- 0.26338 0.27256 0.27686 0.27707 0.29174 Eigenvalues --- 0.33353 0.35829 0.36991 0.38201 0.40145 Eigenvalues --- 0.50185 0.50699 0.61046 0.91995 0.92355 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 -0.64769 -0.27376 -0.24497 -0.23991 -0.21391 D30 A7 A2 A3 D31 1 -0.16090 -0.15526 -0.14191 0.13608 -0.13211 RFO step: Lambda0=2.117588555D-05 Lambda=-7.60010513D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08957669 RMS(Int)= 0.02799609 Iteration 2 RMS(Cart)= 0.05320701 RMS(Int)= 0.00387786 Iteration 3 RMS(Cart)= 0.00398354 RMS(Int)= 0.00014553 Iteration 4 RMS(Cart)= 0.00001408 RMS(Int)= 0.00014517 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01791 0.00014 0.00000 -0.04584 -0.04595 3.97196 R2 2.07804 -0.00112 0.00000 -0.00818 -0.00818 2.06986 R3 2.80786 -0.00102 0.00000 -0.00709 -0.00709 2.80076 R4 2.67760 0.00126 0.00000 0.01080 0.01082 2.68842 R5 2.07208 0.00052 0.00000 0.00128 0.00128 2.07336 R6 2.80104 -0.00103 0.00000 -0.00338 -0.00338 2.79766 R7 2.68387 0.00150 0.00000 0.01093 0.01095 2.69482 R8 2.28668 -0.00025 0.00000 0.00025 0.00025 2.28693 R9 2.60533 -0.00023 0.00000 -0.00187 -0.00187 2.60346 R10 2.28239 0.00081 0.00000 0.00171 0.00171 2.28410 R11 2.61068 0.00044 0.00000 -0.00343 -0.00343 2.60726 R12 2.74582 0.00084 0.00000 0.00003 0.00003 2.74585 R13 2.74778 -0.00012 0.00000 -0.00047 -0.00047 2.74731 R14 2.06906 0.00039 0.00000 0.00437 0.00437 2.07343 R15 2.06656 0.00019 0.00000 -0.00051 -0.00051 2.06605 R16 2.06879 0.00033 0.00000 -0.00044 -0.00044 2.06835 R17 2.06727 0.00004 0.00000 0.00164 0.00164 2.06891 R18 2.07568 -0.00035 0.00000 -0.00026 -0.00026 2.07542 R19 2.06758 0.00038 0.00000 -0.00020 -0.00020 2.06738 R20 2.03942 -0.00006 0.00000 -0.00377 -0.00377 2.03565 R21 2.62196 0.00163 0.00000 -0.00006 0.00006 2.62201 R22 2.03309 0.00000 0.00000 -0.00090 -0.00090 2.03220 A1 1.50106 -0.00205 0.00000 -0.05534 -0.05560 1.44546 A2 2.29136 0.00051 0.00000 0.03315 0.03348 2.32484 A3 1.29317 0.00119 0.00000 0.01551 0.01555 1.30872 A4 1.92846 0.00203 0.00000 0.04810 0.04826 1.97672 A5 2.14629 -0.00065 0.00000 -0.02701 -0.02690 2.11939 A6 2.14520 -0.00143 0.00000 -0.02413 -0.02441 2.12079 A7 2.18417 0.00027 0.00000 -0.00719 -0.00721 2.17695 A8 1.60155 -0.00039 0.00000 0.00096 0.00114 1.60269 A9 1.29368 -0.00035 0.00000 0.00274 0.00265 1.29632 A10 1.94971 0.00023 0.00000 0.00495 0.00491 1.95462 A11 2.08542 0.00032 0.00000 0.00833 0.00833 2.09375 A12 2.18991 -0.00043 0.00000 -0.01447 -0.01440 2.17550 A13 2.22541 0.00005 0.00000 -0.00007 -0.00007 2.22534 A14 1.92321 -0.00010 0.00000 -0.00046 -0.00046 1.92275 A15 2.13225 0.00004 0.00000 0.00059 0.00059 2.13284 A16 2.23493 -0.00065 0.00000 -0.00299 -0.00300 2.23193 A17 1.92829 -0.00005 0.00000 -0.00201 -0.00202 1.92628 A18 2.11968 0.00071 0.00000 0.00518 0.00517 2.12485 A19 2.02165 0.00318 0.00000 0.01554 0.01554 2.03719 A20 2.04387 0.00033 0.00000 0.00555 0.00555 2.04942 A21 1.93581 -0.00085 0.00000 0.01403 0.01399 1.94980 A22 1.89668 -0.00059 0.00000 -0.02791 -0.02787 1.86881 A23 1.78088 0.00213 0.00000 0.01726 0.01721 1.79809 A24 1.92600 0.00032 0.00000 0.00608 0.00612 1.93211 A25 1.95795 -0.00041 0.00000 -0.00359 -0.00373 1.95422 A26 1.96125 -0.00055 0.00000 -0.00596 -0.00592 1.95533 A27 1.84835 -0.00085 0.00000 -0.02013 -0.02013 1.82822 A28 1.95250 -0.00040 0.00000 -0.00032 -0.00036 1.95214 A29 1.81474 0.00132 0.00000 0.02228 0.02228 1.83703 A30 1.94289 0.00012 0.00000 0.00266 0.00261 1.94551 A31 1.95378 0.00001 0.00000 0.00132 0.00139 1.95517 A32 1.94569 -0.00018 0.00000 -0.00538 -0.00542 1.94027 A33 2.20059 0.00026 0.00000 0.00102 0.00087 2.20146 A34 1.81553 -0.00151 0.00000 -0.02060 -0.02058 1.79495 A35 2.26029 0.00128 0.00000 0.02207 0.02198 2.28226 A36 1.81026 0.00066 0.00000 -0.00131 -0.00131 1.80895 A37 2.19943 -0.00033 0.00000 0.00119 0.00106 2.20050 A38 2.26535 -0.00031 0.00000 0.00271 0.00262 2.26797 D1 -0.04951 -0.00045 0.00000 -0.02938 -0.02916 -0.07867 D2 -2.11441 -0.00053 0.00000 -0.03358 -0.03342 -2.14783 D3 1.96088 -0.00027 0.00000 -0.01754 -0.01744 1.94344 D4 1.93902 0.00058 0.00000 -0.00468 -0.00499 1.93403 D5 -0.12588 0.00050 0.00000 -0.00888 -0.00926 -0.13514 D6 -2.33377 0.00076 0.00000 0.00715 0.00672 -2.32705 D7 -2.24791 -0.00023 0.00000 -0.01795 -0.01782 -2.26573 D8 1.97038 -0.00031 0.00000 -0.02215 -0.02209 1.94829 D9 -0.23751 -0.00005 0.00000 -0.00611 -0.00611 -0.24362 D10 -1.47456 0.00067 0.00000 -0.05769 -0.05819 -1.53275 D11 1.69265 0.00023 0.00000 -0.06594 -0.06643 1.62621 D12 0.32746 0.00000 0.00000 -0.07107 -0.07070 0.25676 D13 -2.78852 -0.00045 0.00000 -0.07932 -0.07894 -2.86745 D14 3.10361 -0.00017 0.00000 -0.08365 -0.08353 3.02008 D15 -0.01237 -0.00062 0.00000 -0.09190 -0.09177 -0.10414 D16 -2.78513 -0.00042 0.00000 -0.01638 -0.01611 -2.80124 D17 0.24110 -0.00008 0.00000 0.00614 0.00618 0.24727 D18 2.20196 0.00101 0.00000 0.03008 0.03032 2.23228 D19 -1.05500 0.00135 0.00000 0.05260 0.05261 -1.00240 D20 -0.52918 0.00069 0.00000 0.02894 0.02884 -0.50035 D21 2.49704 0.00102 0.00000 0.05146 0.05112 2.54816 D22 1.63089 0.00032 0.00000 -0.01245 -0.01239 1.61850 D23 -1.58314 0.00023 0.00000 -0.01139 -0.01133 -1.59447 D24 -0.62419 0.00014 0.00000 -0.00660 -0.00660 -0.63078 D25 2.44497 0.00006 0.00000 -0.00555 -0.00554 2.43943 D26 2.88210 -0.00032 0.00000 -0.00538 -0.00545 2.87665 D27 -0.33193 -0.00040 0.00000 -0.00433 -0.00440 -0.33632 D28 0.24017 0.00014 0.00000 0.00818 0.00820 0.24837 D29 -2.77537 -0.00003 0.00000 -0.01196 -0.01187 -2.78724 D30 2.36565 0.00028 0.00000 0.00139 0.00136 2.36701 D31 -0.64989 0.00012 0.00000 -0.01875 -0.01871 -0.66860 D32 -1.16647 0.00073 0.00000 -0.00105 -0.00102 -1.16749 D33 2.10118 0.00057 0.00000 -0.02119 -0.02109 2.08008 D34 3.12090 0.00036 0.00000 0.03999 0.03999 -3.12230 D35 -0.08857 0.00028 0.00000 0.04095 0.04095 -0.04762 D36 3.11597 0.00041 0.00000 0.05077 0.05079 -3.11643 D37 -0.00198 0.00002 0.00000 0.04329 0.04327 0.04129 D38 -0.75336 0.00016 0.00000 0.36325 0.36340 -0.38996 D39 1.36678 -0.00036 0.00000 0.36136 0.36136 1.72814 D40 -2.84171 -0.00016 0.00000 0.35125 0.35109 -2.49061 D41 -1.96200 0.00043 0.00000 -0.20990 -0.21000 -2.17200 D42 0.15766 -0.00020 0.00000 -0.21981 -0.21980 -0.06215 D43 2.25959 0.00019 0.00000 -0.21280 -0.21270 2.04689 D44 -0.36169 0.00014 0.00000 -0.00514 -0.00503 -0.36673 D45 2.64716 0.00031 0.00000 0.01589 0.01595 2.66312 D46 2.65903 0.00038 0.00000 0.01634 0.01656 2.67559 D47 -0.61529 0.00056 0.00000 0.03737 0.03754 -0.57775 Item Value Threshold Converged? Maximum Force 0.003180 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.607385 0.001800 NO RMS Displacement 0.128975 0.001200 NO Predicted change in Energy=-5.854897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987686 -0.663172 0.133522 2 6 0 1.016483 -0.996040 -0.405341 3 1 0 -0.701073 -1.238194 1.020616 4 1 0 1.760357 -1.492789 0.230019 5 6 0 1.274126 0.456608 -0.528587 6 6 0 -1.762776 0.558903 0.453502 7 8 0 1.699779 1.204198 0.322583 8 8 0 -1.889501 1.097180 1.528275 9 8 0 -2.386383 1.042116 -0.678397 10 8 0 1.043362 0.871852 -1.821782 11 6 0 -3.161567 2.261755 -0.527085 12 1 0 -3.468843 2.420932 0.514126 13 1 0 -2.533783 3.086404 -0.875164 14 1 0 -4.019142 2.092244 -1.185731 15 6 0 1.273536 2.274792 -2.125690 16 1 0 0.326444 2.627887 -2.546369 17 1 0 1.553706 2.846276 -1.230647 18 1 0 2.078814 2.280530 -2.866200 19 6 0 -1.047338 -1.265742 -1.153836 20 1 0 -1.882374 -1.230820 -1.833466 21 6 0 0.237476 -1.761893 -1.321968 22 1 0 0.584852 -2.595284 -1.906139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101872 0.000000 3 H 1.095323 2.245437 0.000000 4 H 2.872162 1.097174 2.597788 0.000000 5 C 2.609231 1.480458 3.028827 2.147569 0.000000 6 C 1.482100 3.298445 2.162958 4.083118 3.193390 7 O 3.278000 2.416157 3.495228 2.699255 1.210191 8 O 2.420216 4.070034 2.669092 4.659922 3.827473 9 O 2.350228 3.975944 3.305560 4.944332 3.710066 10 O 3.210089 2.344365 3.946463 3.211774 1.377691 11 C 3.703696 5.299448 4.549621 6.236598 4.788939 12 H 3.976519 5.713078 4.615874 6.537772 5.238471 13 H 4.179377 5.430605 5.065072 6.374173 4.640702 14 H 4.303774 5.958525 5.193204 6.946900 5.579053 15 C 4.341521 3.704594 5.112670 4.470014 2.420028 16 H 4.442952 4.265325 5.359641 5.171499 3.111912 17 H 4.542670 3.966500 5.180261 4.582983 2.506305 18 H 5.202608 4.233235 5.934351 4.891413 3.072238 19 C 1.422653 2.211864 2.202022 3.138433 2.957469 20 H 2.234219 3.240067 3.088901 4.194769 3.809674 21 C 2.196966 1.426039 2.577369 2.190946 2.574072 22 H 3.219651 2.235236 3.472922 2.675907 3.418595 6 7 8 9 10 6 C 0.000000 7 O 3.524604 0.000000 8 O 1.208693 3.787885 0.000000 9 O 1.379701 4.210101 2.262592 0.000000 10 O 3.626192 2.267077 4.458177 3.619319 0.000000 11 C 2.412027 5.047083 2.683075 1.453041 4.614055 12 H 2.526162 5.313359 2.296767 2.120134 5.311884 13 H 2.957713 4.785430 3.185691 2.059019 4.312343 14 H 3.182673 5.980777 3.590453 2.006504 5.246224 15 C 4.337707 2.705900 4.974237 4.124216 1.453816 16 H 4.200567 3.484799 4.884281 3.655601 2.030433 17 H 4.366633 2.265012 4.746225 4.368555 2.123261 18 H 5.361178 3.386812 6.038149 5.124269 2.036502 19 C 2.534702 3.978325 3.672378 2.710220 3.063738 20 H 2.906481 4.838355 4.089124 2.598932 3.602957 21 C 3.541101 3.693315 4.563136 3.893749 2.799265 22 H 4.585647 4.543823 5.617109 4.854510 3.498340 11 12 13 14 15 11 C 0.000000 12 H 1.097213 0.000000 13 H 1.093306 1.802031 0.000000 14 H 1.094525 1.816695 1.814139 0.000000 15 C 4.714431 5.429563 4.088791 5.378596 0.000000 16 H 4.046948 4.879925 3.344259 4.585016 1.094819 17 H 4.803173 5.333962 4.109939 5.623808 1.098268 18 H 5.738764 6.497909 5.088194 6.328072 1.094011 19 C 4.160050 4.715650 4.607424 4.484273 4.343540 20 H 3.942214 4.622053 4.470023 4.003510 4.725937 21 C 5.326827 5.882522 5.602276 5.743843 4.244316 22 H 6.287152 6.888582 6.562803 6.609741 4.923427 16 17 18 19 20 16 H 0.000000 17 H 1.812454 0.000000 18 H 1.814869 1.808547 0.000000 19 C 4.357382 4.866212 5.028028 0.000000 20 H 4.502969 5.365887 5.393248 1.077219 0.000000 21 C 4.558207 4.793331 4.702804 1.387509 2.244423 22 H 5.268604 5.568262 5.189143 2.235551 2.820328 21 22 21 C 0.000000 22 H 1.075392 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.415098 1.403398 0.252179 2 6 0 -1.675668 1.212349 0.352497 3 1 0 0.253427 2.101292 1.080755 4 1 0 -2.311423 1.689867 1.108529 5 6 0 -1.579761 -0.251318 0.553082 6 6 0 1.532806 0.459912 0.491306 7 8 0 -1.544233 -0.850170 1.604117 8 8 0 2.089233 0.218221 1.536730 9 8 0 1.914111 -0.142120 -0.690108 10 8 0 -1.624630 -0.901023 -0.660963 11 6 0 2.983827 -1.122109 -0.608521 12 1 0 3.601587 -0.975221 0.286282 13 1 0 2.514431 -2.109447 -0.596294 14 1 0 3.549001 -0.947550 -1.529441 15 6 0 -1.566766 -2.353605 -0.645566 16 1 0 -0.719044 -2.605644 -1.290912 17 1 0 -1.429002 -2.746432 0.370751 18 1 0 -2.518853 -2.684116 -1.071187 19 6 0 -0.045013 1.693224 -1.062446 20 1 0 0.545329 1.663592 -1.963013 21 6 0 -1.407274 1.881343 -0.877950 22 1 0 -2.104799 2.475232 -1.441174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1996327 0.7626016 0.6419768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2544238630 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.015979 -0.007435 0.012937 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147819475206 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9963 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 -0.000799770 -0.000875243 -0.001694071 2 6 -0.000326237 -0.000864415 -0.001263676 3 1 -0.001766999 0.000822715 0.002570132 4 1 -0.000352218 -0.000034908 -0.000211640 5 6 0.000750254 0.001189915 0.000157531 6 6 0.001099765 0.000262939 0.001614185 7 8 -0.000107590 0.000234111 -0.000004643 8 8 0.000107573 0.000176640 0.000333506 9 8 0.000885847 0.000790949 0.000774659 10 8 0.000091481 0.000145117 -0.000468877 11 6 -0.001111936 -0.000515713 -0.001168571 12 1 -0.000101472 -0.000442804 0.000089668 13 1 0.000471311 -0.000089373 -0.000113218 14 1 -0.000668964 0.000873019 0.000127408 15 6 -0.000009481 0.000043934 0.000456183 16 1 0.000122265 -0.000156718 0.000105925 17 1 -0.000139397 -0.000251636 -0.000098696 18 1 0.000033805 0.000086053 -0.000141442 19 6 0.001103518 -0.001487967 0.000443758 20 1 0.000234502 -0.000129219 -0.000383720 21 6 0.000495516 0.000209259 -0.001288242 22 1 -0.000011774 0.000013344 0.000163841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570132 RMS 0.000742901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010450 RMS 0.000607855 Search for a saddle point. Step number 32 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06176 -0.00051 0.00035 0.00120 0.00328 Eigenvalues --- 0.00962 0.01183 0.01405 0.01549 0.01615 Eigenvalues --- 0.02088 0.02615 0.02996 0.03547 0.03626 Eigenvalues --- 0.03788 0.04285 0.04677 0.05596 0.06013 Eigenvalues --- 0.06018 0.06039 0.06047 0.08159 0.08326 Eigenvalues --- 0.08378 0.11269 0.11388 0.12496 0.13137 Eigenvalues --- 0.13463 0.14308 0.14363 0.14862 0.14934 Eigenvalues --- 0.16171 0.17062 0.21357 0.21657 0.23989 Eigenvalues --- 0.24355 0.25869 0.25886 0.25947 0.26293 Eigenvalues --- 0.26340 0.27257 0.27686 0.27707 0.29170 Eigenvalues --- 0.33360 0.35836 0.36995 0.38212 0.40148 Eigenvalues --- 0.50194 0.50701 0.60949 0.91996 0.92356 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64837 0.27390 0.24375 0.23796 0.21136 D30 A7 A2 A3 D21 1 0.16183 0.15535 0.14117 -0.13580 0.13193 RFO step: Lambda0=1.107297420D-07 Lambda=-5.31683457D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09377779 RMS(Int)= 0.02682250 Iteration 2 RMS(Cart)= 0.05046303 RMS(Int)= 0.00289639 Iteration 3 RMS(Cart)= 0.00301242 RMS(Int)= 0.00008581 Iteration 4 RMS(Cart)= 0.00000741 RMS(Int)= 0.00008564 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97196 0.00123 0.00000 0.02992 0.02990 4.00186 R2 2.06986 0.00119 0.00000 0.00725 0.00725 2.07711 R3 2.80076 0.00087 0.00000 0.00643 0.00643 2.80720 R4 2.68842 0.00149 0.00000 0.00562 0.00563 2.69405 R5 2.07336 -0.00035 0.00000 -0.00163 -0.00163 2.07173 R6 2.79766 0.00140 0.00000 0.00506 0.00506 2.80272 R7 2.69482 -0.00035 0.00000 -0.00307 -0.00307 2.69176 R8 2.28693 0.00010 0.00000 0.00003 0.00003 2.28696 R9 2.60346 0.00008 0.00000 -0.00043 -0.00043 2.60303 R10 2.28410 0.00036 0.00000 0.00018 0.00018 2.28428 R11 2.60726 0.00069 0.00000 -0.00159 -0.00159 2.60567 R12 2.74585 0.00050 0.00000 0.00022 0.00022 2.74607 R13 2.74731 -0.00033 0.00000 -0.00022 -0.00022 2.74710 R14 2.07343 0.00005 0.00000 0.00326 0.00326 2.07670 R15 2.06605 0.00024 0.00000 0.00115 0.00115 2.06720 R16 2.06835 0.00031 0.00000 -0.00086 -0.00086 2.06749 R17 2.06891 -0.00020 0.00000 -0.00019 -0.00019 2.06872 R18 2.07542 -0.00025 0.00000 -0.00047 -0.00047 2.07495 R19 2.06738 0.00012 0.00000 0.00008 0.00008 2.06746 R20 2.03565 0.00006 0.00000 0.00102 0.00102 2.03667 R21 2.62201 -0.00044 0.00000 -0.00145 -0.00142 2.62059 R22 2.03220 -0.00010 0.00000 -0.00029 -0.00029 2.03190 A1 1.44546 0.00180 0.00000 0.04482 0.04465 1.49011 A2 2.32484 -0.00027 0.00000 -0.02460 -0.02443 2.30041 A3 1.30872 -0.00117 0.00000 -0.01075 -0.01069 1.29803 A4 1.97672 -0.00201 0.00000 -0.03952 -0.03941 1.93731 A5 2.11939 0.00067 0.00000 0.02031 0.02036 2.13974 A6 2.12079 0.00138 0.00000 0.01972 0.01960 2.14039 A7 2.17695 -0.00027 0.00000 -0.00308 -0.00309 2.17386 A8 1.60269 -0.00014 0.00000 0.00244 0.00250 1.60519 A9 1.29632 0.00065 0.00000 0.00122 0.00115 1.29747 A10 1.95462 -0.00002 0.00000 -0.00285 -0.00287 1.95175 A11 2.09375 -0.00038 0.00000 -0.00586 -0.00589 2.08786 A12 2.17550 0.00034 0.00000 0.00988 0.00993 2.18543 A13 2.22534 0.00008 0.00000 0.00282 0.00282 2.22816 A14 1.92275 0.00028 0.00000 -0.00278 -0.00278 1.91997 A15 2.13284 -0.00036 0.00000 0.00029 0.00029 2.13313 A16 2.23193 -0.00006 0.00000 -0.00428 -0.00429 2.22764 A17 1.92628 -0.00007 0.00000 -0.00135 -0.00136 1.92492 A18 2.12485 0.00013 0.00000 0.00552 0.00551 2.13035 A19 2.03719 0.00153 0.00000 0.01501 0.01501 2.05221 A20 2.04942 -0.00099 0.00000 -0.00090 -0.00090 2.04852 A21 1.94980 -0.00077 0.00000 0.00799 0.00793 1.95773 A22 1.86881 -0.00077 0.00000 -0.03033 -0.03027 1.83854 A23 1.79809 0.00189 0.00000 0.02674 0.02673 1.82481 A24 1.93211 0.00032 0.00000 0.00650 0.00650 1.93861 A25 1.95422 -0.00047 0.00000 -0.00923 -0.00935 1.94487 A26 1.95533 -0.00015 0.00000 -0.00150 -0.00137 1.95397 A27 1.82822 -0.00019 0.00000 -0.02111 -0.02110 1.80712 A28 1.95214 -0.00026 0.00000 0.00219 0.00215 1.95429 A29 1.83703 0.00025 0.00000 0.01878 0.01877 1.85579 A30 1.94551 0.00007 0.00000 0.00291 0.00288 1.94839 A31 1.95517 0.00000 0.00000 -0.00058 -0.00052 1.95465 A32 1.94027 0.00012 0.00000 -0.00229 -0.00234 1.93792 A33 2.20146 0.00001 0.00000 -0.00037 -0.00048 2.20098 A34 1.79495 0.00097 0.00000 0.01323 0.01317 1.80811 A35 2.28226 -0.00101 0.00000 -0.01490 -0.01496 2.26730 A36 1.80895 -0.00044 0.00000 0.00167 0.00165 1.81060 A37 2.20050 0.00020 0.00000 -0.00225 -0.00230 2.19820 A38 2.26797 0.00024 0.00000 -0.00089 -0.00092 2.26706 D1 -0.07867 0.00052 0.00000 0.02288 0.02301 -0.05566 D2 -2.14783 0.00077 0.00000 0.02585 0.02596 -2.12188 D3 1.94344 0.00047 0.00000 0.01645 0.01651 1.95995 D4 1.93403 -0.00063 0.00000 0.00373 0.00357 1.93759 D5 -0.13514 -0.00038 0.00000 0.00670 0.00651 -0.12863 D6 -2.32705 -0.00068 0.00000 -0.00270 -0.00293 -2.32998 D7 -2.26573 0.00014 0.00000 0.01575 0.01578 -2.24995 D8 1.94829 0.00039 0.00000 0.01872 0.01873 1.96702 D9 -0.24362 0.00009 0.00000 0.00931 0.00928 -0.23434 D10 -1.53275 -0.00044 0.00000 -0.06608 -0.06635 -1.59910 D11 1.62621 -0.00029 0.00000 -0.05837 -0.05865 1.56756 D12 0.25676 -0.00001 0.00000 -0.05583 -0.05563 0.20114 D13 -2.86745 0.00014 0.00000 -0.04812 -0.04793 -2.91539 D14 3.02008 0.00017 0.00000 -0.05087 -0.05079 2.96929 D15 -0.10414 0.00032 0.00000 -0.04317 -0.04309 -0.14723 D16 -2.80124 0.00040 0.00000 0.01305 0.01322 -2.78801 D17 0.24727 0.00002 0.00000 -0.00876 -0.00874 0.23853 D18 2.23228 -0.00070 0.00000 -0.02606 -0.02595 2.20633 D19 -1.00240 -0.00108 0.00000 -0.04787 -0.04791 -1.05031 D20 -0.50035 -0.00034 0.00000 -0.01872 -0.01873 -0.51908 D21 2.54816 -0.00072 0.00000 -0.04053 -0.04070 2.50747 D22 1.61850 -0.00048 0.00000 -0.05247 -0.05245 1.56605 D23 -1.59447 -0.00038 0.00000 -0.04718 -0.04716 -1.64163 D24 -0.63078 -0.00009 0.00000 -0.04924 -0.04924 -0.68002 D25 2.43943 0.00001 0.00000 -0.04396 -0.04395 2.39548 D26 2.87665 0.00016 0.00000 -0.05109 -0.05112 2.82553 D27 -0.33632 0.00026 0.00000 -0.04581 -0.04583 -0.38215 D28 0.24837 -0.00001 0.00000 -0.00946 -0.00944 0.23892 D29 -2.78724 -0.00001 0.00000 0.00403 0.00408 -2.78316 D30 2.36701 -0.00001 0.00000 -0.01253 -0.01254 2.35447 D31 -0.66860 -0.00001 0.00000 0.00096 0.00098 -0.66762 D32 -1.16749 -0.00019 0.00000 -0.00960 -0.00960 -1.17709 D33 2.08008 -0.00019 0.00000 0.00389 0.00393 2.08401 D34 -3.12230 -0.00025 0.00000 -0.00751 -0.00750 -3.12980 D35 -0.04762 -0.00014 0.00000 -0.00242 -0.00243 -0.05005 D36 -3.11643 -0.00067 0.00000 -0.04237 -0.04239 3.12437 D37 0.04129 -0.00054 0.00000 -0.03511 -0.03509 0.00620 D38 -0.38996 0.00008 0.00000 0.33566 0.33577 -0.05419 D39 1.72814 -0.00050 0.00000 0.32867 0.32879 2.05693 D40 -2.49061 -0.00011 0.00000 0.32665 0.32643 -2.16418 D41 -2.17200 0.00009 0.00000 -0.25467 -0.25475 -2.42675 D42 -0.06215 -0.00009 0.00000 -0.26314 -0.26316 -0.32530 D43 2.04689 0.00006 0.00000 -0.25286 -0.25276 1.79413 D44 -0.36673 -0.00004 0.00000 0.01095 0.01102 -0.35571 D45 2.66312 -0.00005 0.00000 -0.00338 -0.00337 2.65975 D46 2.67559 -0.00036 0.00000 -0.01107 -0.01090 2.66469 D47 -0.57775 -0.00036 0.00000 -0.02539 -0.02529 -0.60304 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.566000 0.001800 NO RMS Displacement 0.134247 0.001200 NO Predicted change in Energy=-4.122776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005944 -0.690133 0.134585 2 6 0 1.010340 -0.997414 -0.435322 3 1 0 -0.741402 -1.249605 1.042972 4 1 0 1.763584 -1.494514 0.187106 5 6 0 1.256722 0.461386 -0.539699 6 6 0 -1.763098 0.543014 0.470429 7 8 0 1.638781 1.210916 0.330266 8 8 0 -1.916905 1.040659 1.561238 9 8 0 -2.334039 1.077698 -0.665085 10 8 0 1.066613 0.879708 -1.838266 11 6 0 -3.133556 2.281603 -0.513247 12 1 0 -3.224009 2.589516 0.537789 13 1 0 -2.620774 3.046011 -1.104336 14 1 0 -4.107175 2.020511 -0.938548 15 6 0 1.282121 2.288470 -2.124962 16 1 0 0.462864 2.539637 -2.806244 17 1 0 1.254192 2.901928 -1.214726 18 1 0 2.257969 2.356902 -2.614847 19 6 0 -1.059387 -1.298239 -1.153737 20 1 0 -1.894264 -1.271012 -1.834766 21 6 0 0.231606 -1.766237 -1.347158 22 1 0 0.584231 -2.593063 -1.937201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117692 0.000000 3 H 1.099162 2.305982 0.000000 4 H 2.884453 1.096313 2.658466 0.000000 5 C 2.626844 1.483137 3.069989 2.147254 0.000000 6 C 1.485504 3.299282 2.141296 4.082802 3.185330 7 O 3.262951 2.420287 3.496768 2.712089 1.210208 8 O 2.420915 4.087635 2.625969 4.675611 3.849857 9 O 2.351284 3.942556 3.297012 4.912537 3.645425 10 O 3.263745 2.344143 4.013031 3.197629 1.377466 11 C 3.711823 5.284874 4.540225 6.223466 4.752728 12 H 3.979759 5.634068 4.599716 6.455878 5.076107 13 H 4.254571 5.475569 5.157061 6.442576 4.694047 14 H 4.256389 5.962388 5.093968 6.934574 5.600120 15 C 4.383249 3.704832 5.162211 4.459645 2.419079 16 H 4.608394 4.293220 5.533993 5.189065 3.175936 17 H 4.453286 3.983944 5.129797 4.642555 2.532176 18 H 5.243751 4.190268 5.948341 4.788399 2.983575 19 C 1.425631 2.211421 2.220137 3.131381 2.972824 20 H 2.237159 3.235742 3.100149 4.185424 3.821926 21 C 2.210225 1.424416 2.631801 2.185121 2.581696 22 H 3.231423 2.232331 3.527550 2.666526 3.425626 6 7 8 9 10 6 C 0.000000 7 O 3.469657 0.000000 8 O 1.208790 3.766588 0.000000 9 O 1.378859 4.097776 2.265367 0.000000 10 O 3.667519 2.267070 4.525915 3.602774 0.000000 11 C 2.422492 4.963173 2.706228 1.453158 4.621948 12 H 2.515347 5.058689 2.270447 2.127098 5.194085 13 H 3.079040 4.854840 3.409128 2.037011 4.339164 14 H 3.108523 5.939811 3.465015 2.026744 5.373919 15 C 4.365320 2.704898 5.037744 4.083358 1.453702 16 H 4.435989 3.603606 5.194722 3.813724 2.014165 17 H 4.184287 2.322591 4.607185 4.062674 2.124468 18 H 5.383130 3.220305 6.049938 5.150191 2.050490 19 C 2.554082 3.972183 3.684681 2.740182 3.119600 20 H 2.936293 4.830088 4.108185 2.660451 3.659563 21 C 3.551775 3.695583 4.577503 3.890466 2.817702 22 H 4.598000 4.552333 5.630159 4.858916 3.507509 11 12 13 14 15 11 C 0.000000 12 H 1.098940 0.000000 13 H 1.093916 1.807997 0.000000 14 H 1.094068 1.811993 1.813429 0.000000 15 C 4.700624 5.242716 4.104648 5.524843 0.000000 16 H 4.273015 4.977759 3.558333 4.964176 1.094720 17 H 4.486558 4.819045 3.879215 5.440352 1.098017 18 H 5.787135 6.328136 5.153509 6.590766 1.094052 19 C 4.186606 4.760408 4.616588 4.511034 4.392085 20 H 3.987898 4.722385 4.438247 4.066240 4.779493 21 C 5.329609 5.870850 5.599354 5.773339 4.260189 22 H 6.293803 6.891110 6.539486 6.655199 4.934741 16 17 18 19 20 16 H 0.000000 17 H 1.813942 0.000000 18 H 1.814505 1.806920 0.000000 19 C 4.447170 4.795599 5.147790 0.000000 20 H 4.584853 5.264092 5.568782 1.077758 0.000000 21 C 4.552248 4.780689 4.765864 1.386757 2.236590 22 H 5.207166 5.582629 5.269038 2.234248 2.810916 21 22 21 C 0.000000 22 H 1.075238 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.438844 1.426789 0.231713 2 6 0 -1.664902 1.217226 0.354012 3 1 0 0.329575 2.121466 1.076485 4 1 0 -2.294427 1.696349 1.112985 5 6 0 -1.557903 -0.246187 0.570044 6 6 0 1.545393 0.465443 0.472728 7 8 0 -1.459219 -0.832835 1.623946 8 8 0 2.140634 0.269167 1.506331 9 8 0 1.861781 -0.201234 -0.692044 10 8 0 -1.670186 -0.909459 -0.631985 11 6 0 2.944453 -1.169135 -0.640488 12 1 0 3.421919 -1.204954 0.348659 13 1 0 2.485689 -2.130127 -0.890850 14 1 0 3.646415 -0.837772 -1.411482 15 6 0 -1.602331 -2.361289 -0.603118 16 1 0 -0.991398 -2.606766 -1.477713 17 1 0 -1.148393 -2.732987 0.325010 18 1 0 -2.630753 -2.719438 -0.708135 19 6 0 -0.052997 1.721440 -1.073544 20 1 0 0.516327 1.692888 -1.988212 21 6 0 -1.416137 1.885887 -0.878858 22 1 0 -2.125554 2.475177 -1.431670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1873508 0.7675912 0.6404737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8760981559 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.004496 -0.009324 0.002962 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147853246303 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9963 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 0.002266443 -0.000191124 -0.001410096 2 6 -0.000926387 0.001189902 0.001460483 3 1 0.000837094 -0.000552793 -0.001811622 4 1 0.000213526 -0.000071819 0.000112370 5 6 -0.000413432 -0.000255259 0.000181315 6 6 -0.001267612 -0.001123872 -0.000876413 7 8 -0.000212958 -0.000221856 -0.000547295 8 8 0.000254793 0.000401322 -0.000351305 9 8 0.000714156 0.000205833 0.000540068 10 8 -0.000498668 -0.000074374 0.000238813 11 6 -0.000186486 -0.000193550 0.000052260 12 1 0.000462137 -0.000821855 -0.000409023 13 1 0.000132248 0.000058653 -0.000020433 14 1 -0.000400971 0.000367315 0.000064705 15 6 0.000359093 -0.000025970 0.000185344 16 1 -0.000077588 0.000118736 -0.000053875 17 1 -0.000035153 -0.000997183 -0.000149864 18 1 0.000096444 0.000302408 0.000044699 19 6 0.000197100 0.002035389 0.001562315 20 1 -0.000267647 -0.000152647 0.000383916 21 6 -0.001275462 -0.000002563 0.001056653 22 1 0.000029329 0.000005308 -0.000253016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266443 RMS 0.000719423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045054 RMS 0.000639938 Search for a saddle point. Step number 33 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06187 -0.00061 0.00036 0.00119 0.00329 Eigenvalues --- 0.00971 0.01187 0.01404 0.01550 0.01613 Eigenvalues --- 0.02092 0.02618 0.03006 0.03564 0.03635 Eigenvalues --- 0.03799 0.04285 0.04706 0.05627 0.06012 Eigenvalues --- 0.06018 0.06040 0.06046 0.08187 0.08281 Eigenvalues --- 0.08358 0.11266 0.11392 0.12497 0.13164 Eigenvalues --- 0.13476 0.14302 0.14368 0.14857 0.14949 Eigenvalues --- 0.16171 0.17067 0.21359 0.21662 0.23999 Eigenvalues --- 0.24358 0.25869 0.25892 0.25966 0.26294 Eigenvalues --- 0.26346 0.27259 0.27686 0.27707 0.29197 Eigenvalues --- 0.33362 0.35848 0.36996 0.38220 0.40154 Eigenvalues --- 0.50202 0.50707 0.61069 0.91996 0.92360 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64758 0.27405 0.24473 0.24070 0.21431 D30 A7 A2 A3 D31 1 0.16150 0.15509 0.14205 -0.13518 0.13218 RFO step: Lambda0=2.149032637D-05 Lambda=-6.97028933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08300965 RMS(Int)= 0.02522575 Iteration 2 RMS(Cart)= 0.04872033 RMS(Int)= 0.00255700 Iteration 3 RMS(Cart)= 0.00266966 RMS(Int)= 0.00006362 Iteration 4 RMS(Cart)= 0.00000609 RMS(Int)= 0.00006349 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00186 -0.00248 0.00000 -0.02609 -0.02609 3.97577 R2 2.07711 -0.00101 0.00000 -0.00510 -0.00510 2.07201 R3 2.80720 -0.00100 0.00000 -0.00393 -0.00393 2.80326 R4 2.69405 -0.00305 0.00000 -0.01557 -0.01556 2.67849 R5 2.07173 0.00024 0.00000 0.00113 0.00113 2.07286 R6 2.80272 -0.00126 0.00000 -0.00462 -0.00462 2.79810 R7 2.69176 0.00010 0.00000 -0.00097 -0.00097 2.69079 R8 2.28696 -0.00060 0.00000 -0.00033 -0.00033 2.28663 R9 2.60303 -0.00043 0.00000 0.00131 0.00131 2.60434 R10 2.28428 -0.00018 0.00000 0.00071 0.00071 2.28499 R11 2.60567 -0.00063 0.00000 -0.00126 -0.00126 2.60441 R12 2.74607 -0.00052 0.00000 0.00068 0.00068 2.74676 R13 2.74710 -0.00054 0.00000 0.00107 0.00107 2.74817 R14 2.07670 -0.00066 0.00000 -0.00051 -0.00051 2.07619 R15 2.06720 0.00011 0.00000 0.00063 0.00063 2.06783 R16 2.06749 0.00024 0.00000 -0.00039 -0.00039 2.06710 R17 2.06872 0.00012 0.00000 -0.00009 -0.00009 2.06863 R18 2.07495 -0.00068 0.00000 -0.00231 -0.00231 2.07264 R19 2.06746 0.00008 0.00000 -0.00052 -0.00052 2.06693 R20 2.03667 -0.00004 0.00000 0.00019 0.00019 2.03686 R21 2.62059 -0.00056 0.00000 0.00253 0.00252 2.62311 R22 2.03190 0.00014 0.00000 0.00045 0.00045 2.03235 A1 1.49011 -0.00111 0.00000 -0.03223 -0.03229 1.45782 A2 2.30041 -0.00004 0.00000 0.02355 0.02368 2.32409 A3 1.29803 0.00106 0.00000 0.00728 0.00729 1.30532 A4 1.93731 0.00133 0.00000 0.02232 0.02243 1.95974 A5 2.13974 -0.00036 0.00000 -0.01056 -0.01054 2.12920 A6 2.14039 -0.00105 0.00000 -0.01328 -0.01341 2.12697 A7 2.17386 0.00029 0.00000 0.01071 0.01073 2.18459 A8 1.60519 -0.00001 0.00000 -0.00926 -0.00923 1.59595 A9 1.29747 -0.00062 0.00000 -0.00101 -0.00109 1.29639 A10 1.95175 0.00016 0.00000 0.00238 0.00240 1.95415 A11 2.08786 0.00031 0.00000 0.00233 0.00229 2.09015 A12 2.18543 -0.00039 0.00000 -0.00530 -0.00527 2.18016 A13 2.22816 0.00019 0.00000 0.00195 0.00195 2.23011 A14 1.91997 0.00005 0.00000 0.00239 0.00239 1.92236 A15 2.13313 -0.00024 0.00000 -0.00429 -0.00429 2.12884 A16 2.22764 0.00038 0.00000 0.00483 0.00476 2.23240 A17 1.92492 -0.00008 0.00000 -0.00354 -0.00361 1.92131 A18 2.13035 -0.00029 0.00000 -0.00081 -0.00088 2.12947 A19 2.05221 -0.00136 0.00000 -0.00228 -0.00228 2.04992 A20 2.04852 -0.00185 0.00000 -0.01404 -0.01404 2.03449 A21 1.95773 -0.00147 0.00000 -0.00618 -0.00622 1.95151 A22 1.83854 0.00004 0.00000 -0.02219 -0.02220 1.81634 A23 1.82481 0.00105 0.00000 0.02702 0.02705 1.85187 A24 1.93861 0.00029 0.00000 0.00749 0.00740 1.94602 A25 1.94487 0.00007 0.00000 -0.00578 -0.00579 1.93908 A26 1.95397 0.00002 0.00000 -0.00041 -0.00031 1.95365 A27 1.80712 0.00033 0.00000 -0.01903 -0.01904 1.78808 A28 1.95429 -0.00139 0.00000 -0.00670 -0.00673 1.94756 A29 1.85579 0.00066 0.00000 0.02244 0.02247 1.87826 A30 1.94839 0.00025 0.00000 0.00583 0.00576 1.95415 A31 1.95465 0.00005 0.00000 0.00151 0.00158 1.95623 A32 1.93792 0.00009 0.00000 -0.00421 -0.00421 1.93372 A33 2.20098 -0.00018 0.00000 0.00322 0.00315 2.20413 A34 1.80811 -0.00037 0.00000 -0.00790 -0.00800 1.80011 A35 2.26730 0.00058 0.00000 0.00720 0.00714 2.27444 A36 1.81060 -0.00008 0.00000 -0.00585 -0.00589 1.80471 A37 2.19820 0.00008 0.00000 0.00417 0.00417 2.20236 A38 2.26706 0.00001 0.00000 0.00263 0.00263 2.26969 D1 -0.05566 -0.00032 0.00000 -0.01655 -0.01646 -0.07212 D2 -2.12188 -0.00064 0.00000 -0.01659 -0.01649 -2.13837 D3 1.95995 -0.00033 0.00000 -0.01417 -0.01414 1.94581 D4 1.93759 0.00045 0.00000 -0.00885 -0.00899 1.92860 D5 -0.12863 0.00013 0.00000 -0.00889 -0.00902 -0.13765 D6 -2.32998 0.00044 0.00000 -0.00647 -0.00667 -2.33665 D7 -2.24995 -0.00006 0.00000 -0.01592 -0.01593 -2.26588 D8 1.96702 -0.00038 0.00000 -0.01596 -0.01595 1.95106 D9 -0.23434 -0.00007 0.00000 -0.01354 -0.01360 -0.24794 D10 -1.59910 0.00052 0.00000 -0.04054 -0.04071 -1.63981 D11 1.56756 0.00005 0.00000 -0.06257 -0.06275 1.50480 D12 0.20114 0.00020 0.00000 -0.05124 -0.05111 0.15002 D13 -2.91539 -0.00026 0.00000 -0.07327 -0.07316 -2.98855 D14 2.96929 -0.00005 0.00000 -0.05690 -0.05683 2.91246 D15 -0.14723 -0.00051 0.00000 -0.07892 -0.07887 -0.22611 D16 -2.78801 -0.00026 0.00000 -0.00872 -0.00864 -2.79665 D17 0.23853 0.00007 0.00000 0.01294 0.01295 0.25148 D18 2.20633 0.00020 0.00000 0.02203 0.02209 2.22842 D19 -1.05031 0.00053 0.00000 0.04368 0.04367 -1.00664 D20 -0.51908 0.00016 0.00000 0.02164 0.02160 -0.49747 D21 2.50747 0.00048 0.00000 0.04329 0.04319 2.55065 D22 1.56605 0.00039 0.00000 -0.01337 -0.01335 1.55271 D23 -1.64163 0.00037 0.00000 -0.01284 -0.01282 -1.65446 D24 -0.68002 0.00000 0.00000 -0.02142 -0.02143 -0.70145 D25 2.39548 -0.00002 0.00000 -0.02089 -0.02090 2.37458 D26 2.82553 -0.00032 0.00000 -0.02036 -0.02038 2.80516 D27 -0.38215 -0.00034 0.00000 -0.01984 -0.01985 -0.40201 D28 0.23892 -0.00008 0.00000 0.01232 0.01229 0.25121 D29 -2.78316 -0.00010 0.00000 0.00463 0.00465 -2.77851 D30 2.35447 -0.00005 0.00000 0.02419 0.02415 2.37862 D31 -0.66762 -0.00006 0.00000 0.01650 0.01651 -0.65111 D32 -1.17709 0.00025 0.00000 0.02290 0.02288 -1.15421 D33 2.08401 0.00024 0.00000 0.01521 0.01524 2.09925 D34 -3.12980 0.00013 0.00000 0.02569 0.02569 -3.10411 D35 -0.05005 0.00013 0.00000 0.02644 0.02644 -0.02360 D36 3.12437 0.00022 0.00000 0.00343 0.00340 3.12777 D37 0.00620 -0.00022 0.00000 -0.01725 -0.01721 -0.01101 D38 -0.05419 0.00010 0.00000 0.28450 0.28444 0.23025 D39 2.05693 -0.00035 0.00000 0.27594 0.27610 2.33303 D40 -2.16418 0.00016 0.00000 0.27785 0.27776 -1.88643 D41 -2.42675 0.00023 0.00000 -0.31102 -0.31114 -2.73789 D42 -0.32530 0.00001 0.00000 -0.31909 -0.31902 -0.64433 D43 1.79413 -0.00026 0.00000 -0.31359 -0.31353 1.48060 D44 -0.35571 0.00003 0.00000 -0.01770 -0.01762 -0.37333 D45 2.65975 0.00005 0.00000 -0.00948 -0.00945 2.65030 D46 2.66469 0.00031 0.00000 0.00467 0.00475 2.66944 D47 -0.60304 0.00033 0.00000 0.01290 0.01292 -0.59012 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.580520 0.001800 NO RMS Displacement 0.127852 0.001200 NO Predicted change in Energy=-4.601666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997168 -0.692025 0.130089 2 6 0 1.002842 -0.995692 -0.447902 3 1 0 -0.698471 -1.265995 1.015283 4 1 0 1.769114 -1.488639 0.162870 5 6 0 1.232931 0.463177 -0.553777 6 6 0 -1.779093 0.518457 0.482045 7 8 0 1.600522 1.220595 0.315343 8 8 0 -1.976075 0.981992 1.581326 9 8 0 -2.295799 1.096005 -0.657636 10 8 0 1.046651 0.879873 -1.854157 11 6 0 -3.108775 2.289799 -0.494393 12 1 0 -3.015592 2.712222 0.515535 13 1 0 -2.725950 2.978236 -1.253923 14 1 0 -4.139110 1.985765 -0.700566 15 6 0 1.285463 2.288338 -2.126363 16 1 0 0.692484 2.457752 -3.030787 17 1 0 0.954766 2.921857 -1.294346 18 1 0 2.356831 2.413433 -2.307649 19 6 0 -1.067406 -1.280003 -1.157686 20 1 0 -1.910296 -1.247456 -1.828699 21 6 0 0.218393 -1.764864 -1.353727 22 1 0 0.562209 -2.595081 -1.944640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103884 0.000000 3 H 1.096462 2.260186 0.000000 4 H 2.878886 1.096911 2.620144 0.000000 5 C 2.602980 1.480692 3.030231 2.147245 0.000000 6 C 1.483424 3.301002 2.153220 4.089020 3.185635 7 O 3.231165 2.419028 3.458094 2.718754 1.210031 8 O 2.422122 4.111319 2.646908 4.705579 3.889158 9 O 2.346062 3.911550 3.305928 4.886424 3.586530 10 O 3.253505 2.344615 3.985460 3.193776 1.378160 11 C 3.706769 5.263270 4.553280 6.205030 4.710678 12 H 3.976368 5.551996 4.630876 6.376913 4.924589 13 H 4.286606 5.508690 5.222400 6.493526 4.742200 14 H 4.210979 5.949168 5.035482 6.908265 5.585574 15 C 4.380016 3.698913 5.141908 4.442979 2.409771 16 H 4.771493 4.323643 5.672012 5.189661 3.225831 17 H 4.347321 4.008238 5.060206 4.715837 2.582814 18 H 5.180323 4.112673 5.823653 4.655646 2.853544 19 C 1.417397 2.206933 2.204110 3.135801 2.948717 20 H 2.231403 3.233629 3.091455 4.190773 3.798890 21 C 2.197790 1.423905 2.588767 2.186574 2.575534 22 H 3.218350 2.234373 3.480937 2.668789 3.425975 6 7 8 9 10 6 C 0.000000 7 O 3.455805 0.000000 8 O 1.209167 3.801537 0.000000 9 O 1.378194 4.017901 2.264547 0.000000 10 O 3.684195 2.264861 4.577100 3.556734 0.000000 11 C 2.420566 4.896565 2.702218 1.453521 4.593955 12 H 2.518463 4.855259 2.282587 2.122873 5.047254 13 H 3.156047 4.926485 3.547667 2.020737 4.358432 14 H 3.020139 5.878855 3.300502 2.047269 5.426407 15 C 4.396337 2.683517 5.107947 4.050217 1.454270 16 H 4.712700 3.681260 5.529073 4.051670 1.999898 17 H 4.050418 2.429484 4.541188 3.782236 2.119323 18 H 5.336590 2.979086 5.995600 5.109318 2.067373 19 C 2.535680 3.942162 3.666672 2.721105 3.101512 20 H 2.911220 4.797294 4.074682 2.647983 3.642762 21 C 3.545922 3.689044 4.579895 3.871728 2.816217 22 H 4.589620 4.554668 5.627679 4.842386 3.509726 11 12 13 14 15 11 C 0.000000 12 H 1.098672 0.000000 13 H 1.094251 1.812633 0.000000 14 H 1.093862 1.808019 1.813346 0.000000 15 C 4.687500 5.065410 4.162757 5.616978 0.000000 16 H 4.572862 5.137215 3.887652 5.384886 1.094672 17 H 4.189485 4.368451 3.681369 5.213100 1.096795 18 H 5.759864 6.076395 5.221495 6.705435 1.093775 19 C 4.165409 4.746889 4.570845 4.506613 4.382623 20 H 3.965968 4.732459 4.341904 4.085831 4.775282 21 C 5.314960 5.830703 5.583557 5.786335 4.261931 22 H 6.280238 6.857156 6.507760 6.680888 4.940030 16 17 18 19 20 16 H 0.000000 17 H 1.816428 0.000000 18 H 1.815198 1.803071 0.000000 19 C 4.536136 4.665135 5.166167 0.000000 20 H 4.684873 5.086972 5.642683 1.077860 0.000000 21 C 4.568126 4.744589 4.789682 1.388093 2.241567 22 H 5.169894 5.568985 5.332696 2.237045 2.818300 21 22 21 C 0.000000 22 H 1.075475 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.442186 1.419772 0.214730 2 6 0 -1.648531 1.233121 0.357530 3 1 0 0.311346 2.125923 1.043260 4 1 0 -2.275741 1.717450 1.115979 5 6 0 -1.540578 -0.227043 0.578256 6 6 0 1.563511 0.477618 0.450360 7 8 0 -1.417931 -0.810453 1.631235 8 8 0 2.205918 0.325881 1.463461 9 8 0 1.814080 -0.254506 -0.690091 10 8 0 -1.682920 -0.899406 -0.616311 11 6 0 2.899784 -1.219715 -0.641691 12 1 0 3.237830 -1.402640 0.387553 13 1 0 2.473527 -2.122246 -1.090164 14 1 0 3.705203 -0.801287 -1.252225 15 6 0 -1.648075 -2.351893 -0.553316 16 1 0 -1.351357 -2.625189 -1.570948 17 1 0 -0.927059 -2.706233 0.193369 18 1 0 -2.657651 -2.697101 -0.312628 19 6 0 -0.045320 1.691942 -1.088066 20 1 0 0.521690 1.647107 -2.003638 21 6 0 -1.403567 1.890331 -0.881652 22 1 0 -2.107421 2.487283 -1.433817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1934233 0.7733959 0.6420261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5204830259 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.006874 -0.006825 0.004770 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147984314519 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9963 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 -0.001966250 0.000919402 0.002226876 2 6 0.001692389 -0.001686101 -0.001264167 3 1 -0.000574732 0.000258648 0.001456722 4 1 -0.000109916 0.000040593 0.000080037 5 6 0.000278953 0.001277174 0.000251371 6 6 0.000214092 0.001184610 0.001658811 7 8 0.000194039 0.000057269 -0.000048587 8 8 -0.000137025 -0.000311057 -0.000647202 9 8 -0.000266155 0.000652741 -0.000189807 10 8 -0.000017674 0.000601260 0.000581060 11 6 -0.000054717 -0.000277624 0.000193607 12 1 0.000320023 -0.000471276 -0.000348337 13 1 -0.000010294 0.000111604 -0.000000754 14 1 -0.000110966 0.000033150 0.000085287 15 6 0.000236850 -0.000331227 -0.000554736 16 1 -0.000115954 0.000504466 -0.000200330 17 1 -0.000105146 -0.001303883 -0.000060819 18 1 0.000183506 0.000455323 -0.000011501 19 6 -0.001355713 -0.002268913 -0.002446603 20 1 0.000262425 0.000156108 -0.000250104 21 6 0.001544592 0.000278096 -0.000652158 22 1 -0.000102327 0.000119637 0.000141333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446603 RMS 0.000841113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433177 RMS 0.000619637 Search for a saddle point. Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06183 -0.00061 0.00054 0.00120 0.00329 Eigenvalues --- 0.00977 0.01190 0.01405 0.01552 0.01616 Eigenvalues --- 0.02094 0.02617 0.03003 0.03574 0.03643 Eigenvalues --- 0.03799 0.04279 0.04702 0.05647 0.06012 Eigenvalues --- 0.06017 0.06042 0.06046 0.08207 0.08323 Eigenvalues --- 0.08372 0.11261 0.11397 0.12491 0.13144 Eigenvalues --- 0.13462 0.14297 0.14376 0.14848 0.14960 Eigenvalues --- 0.16171 0.17065 0.21359 0.21662 0.24002 Eigenvalues --- 0.24357 0.25869 0.25896 0.25984 0.26293 Eigenvalues --- 0.26346 0.27259 0.27685 0.27707 0.29196 Eigenvalues --- 0.33359 0.35849 0.36995 0.38244 0.40148 Eigenvalues --- 0.50201 0.50707 0.60926 0.91997 0.92360 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64603 0.27414 0.24353 0.24073 0.21268 D30 A7 A2 A3 D21 1 0.16231 0.15569 0.14280 -0.13571 0.13375 RFO step: Lambda0=2.720563116D-05 Lambda=-8.55598173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08037098 RMS(Int)= 0.03526267 Iteration 2 RMS(Cart)= 0.06449412 RMS(Int)= 0.00610638 Iteration 3 RMS(Cart)= 0.00696808 RMS(Int)= 0.00008111 Iteration 4 RMS(Cart)= 0.00006943 RMS(Int)= 0.00006879 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97577 0.00279 0.00000 0.03057 0.03055 4.00631 R2 2.07201 0.00088 0.00000 0.00467 0.00467 2.07668 R3 2.80326 0.00095 0.00000 0.00231 0.00231 2.80557 R4 2.67849 0.00343 0.00000 0.01654 0.01657 2.69506 R5 2.07286 -0.00005 0.00000 -0.00150 -0.00150 2.07136 R6 2.79810 0.00135 0.00000 0.00557 0.00557 2.80367 R7 2.69079 0.00002 0.00000 0.00117 0.00116 2.69195 R8 2.28663 0.00006 0.00000 -0.00072 -0.00072 2.28591 R9 2.60434 0.00019 0.00000 0.00050 0.00050 2.60484 R10 2.28499 -0.00069 0.00000 -0.00084 -0.00084 2.28416 R11 2.60441 0.00028 0.00000 0.00125 0.00125 2.60566 R12 2.74676 -0.00058 0.00000 -0.00064 -0.00064 2.74612 R13 2.74817 -0.00047 0.00000 -0.00126 -0.00126 2.74692 R14 2.07619 -0.00047 0.00000 0.00004 0.00004 2.07623 R15 2.06783 0.00007 0.00000 0.00024 0.00024 2.06807 R16 2.06710 0.00008 0.00000 -0.00050 -0.00050 2.06659 R17 2.06863 0.00031 0.00000 0.00172 0.00172 2.07035 R18 2.07264 -0.00077 0.00000 -0.00471 -0.00471 2.06794 R19 2.06693 0.00023 0.00000 0.00055 0.00055 2.06748 R20 2.03686 -0.00004 0.00000 -0.00162 -0.00162 2.03524 R21 2.62311 0.00102 0.00000 -0.00333 -0.00331 2.61980 R22 2.03235 -0.00020 0.00000 -0.00011 -0.00011 2.03225 A1 1.45782 0.00076 0.00000 0.02372 0.02374 1.48157 A2 2.32409 0.00013 0.00000 -0.01282 -0.01276 2.31133 A3 1.30532 -0.00078 0.00000 -0.00503 -0.00505 1.30027 A4 1.95974 -0.00097 0.00000 -0.01539 -0.01536 1.94438 A5 2.12920 0.00023 0.00000 0.00378 0.00379 2.13299 A6 2.12697 0.00077 0.00000 0.00997 0.00994 2.13692 A7 2.18459 -0.00028 0.00000 -0.01003 -0.00999 2.17460 A8 1.59595 0.00006 0.00000 0.00810 0.00816 1.60411 A9 1.29639 0.00046 0.00000 -0.00283 -0.00288 1.29350 A10 1.95415 -0.00009 0.00000 0.00291 0.00292 1.95707 A11 2.09015 -0.00014 0.00000 0.00405 0.00400 2.09415 A12 2.18016 0.00016 0.00000 -0.00658 -0.00654 2.17362 A13 2.23011 0.00010 0.00000 0.00567 0.00567 2.23578 A14 1.92236 -0.00004 0.00000 -0.00600 -0.00600 1.91636 A15 2.12884 -0.00007 0.00000 0.00039 0.00039 2.12923 A16 2.23240 -0.00014 0.00000 -0.00495 -0.00495 2.22745 A17 1.92131 0.00054 0.00000 0.00518 0.00518 1.92648 A18 2.12947 -0.00039 0.00000 -0.00026 -0.00026 2.12921 A19 2.04992 -0.00109 0.00000 -0.00316 -0.00316 2.04676 A20 2.03449 -0.00027 0.00000 -0.00586 -0.00586 2.02862 A21 1.95151 -0.00085 0.00000 0.00018 0.00012 1.95163 A22 1.81634 0.00025 0.00000 -0.02720 -0.02719 1.78916 A23 1.85187 0.00027 0.00000 0.02604 0.02605 1.87792 A24 1.94602 0.00009 0.00000 0.00537 0.00530 1.95132 A25 1.93908 0.00015 0.00000 -0.00519 -0.00526 1.93382 A26 1.95365 0.00007 0.00000 0.00065 0.00076 1.95442 A27 1.78808 0.00095 0.00000 0.00522 0.00506 1.79314 A28 1.94756 -0.00207 0.00000 -0.03999 -0.03995 1.90761 A29 1.87826 0.00094 0.00000 0.03333 0.03333 1.91159 A30 1.95415 0.00009 0.00000 0.00235 0.00222 1.95637 A31 1.95623 -0.00008 0.00000 -0.00046 -0.00067 1.95556 A32 1.93372 0.00019 0.00000 0.00010 0.00027 1.93398 A33 2.20413 0.00030 0.00000 -0.00240 -0.00247 2.20166 A34 1.80011 -0.00011 0.00000 0.00417 0.00406 1.80417 A35 2.27444 -0.00022 0.00000 -0.00379 -0.00384 2.27060 A36 1.80471 0.00049 0.00000 0.01200 0.01195 1.81666 A37 2.20236 -0.00020 0.00000 -0.00513 -0.00513 2.19723 A38 2.26969 -0.00029 0.00000 -0.00764 -0.00762 2.26207 D1 -0.07212 0.00022 0.00000 0.00752 0.00754 -0.06458 D2 -2.13837 0.00040 0.00000 0.00127 0.00130 -2.13707 D3 1.94581 0.00034 0.00000 0.01038 0.01037 1.95619 D4 1.92860 -0.00036 0.00000 0.00522 0.00517 1.93377 D5 -0.13765 -0.00018 0.00000 -0.00102 -0.00107 -0.13872 D6 -2.33665 -0.00024 0.00000 0.00809 0.00800 -2.32865 D7 -2.26588 0.00002 0.00000 0.01159 0.01155 -2.25433 D8 1.95106 0.00020 0.00000 0.00534 0.00531 1.95637 D9 -0.24794 0.00013 0.00000 0.01445 0.01438 -0.23356 D10 -1.63981 -0.00030 0.00000 -0.06821 -0.06829 -1.70810 D11 1.50480 -0.00004 0.00000 -0.06087 -0.06096 1.44384 D12 0.15002 -0.00009 0.00000 -0.05668 -0.05665 0.09337 D13 -2.98855 0.00017 0.00000 -0.04935 -0.04932 -3.03787 D14 2.91246 0.00002 0.00000 -0.06074 -0.06068 2.85178 D15 -0.22611 0.00028 0.00000 -0.05340 -0.05335 -0.27946 D16 -2.79665 0.00014 0.00000 0.00686 0.00692 -2.78973 D17 0.25148 -0.00021 0.00000 -0.01418 -0.01415 0.23733 D18 2.22842 -0.00014 0.00000 -0.01782 -0.01778 2.21064 D19 -1.00664 -0.00048 0.00000 -0.03886 -0.03885 -1.04549 D20 -0.49747 -0.00002 0.00000 -0.00950 -0.00949 -0.50696 D21 2.55065 -0.00036 0.00000 -0.03054 -0.03056 2.52010 D22 1.55271 -0.00028 0.00000 -0.05031 -0.05023 1.50247 D23 -1.65446 -0.00039 0.00000 -0.04935 -0.04928 -1.70373 D24 -0.70145 0.00004 0.00000 -0.04434 -0.04437 -0.74581 D25 2.37458 -0.00007 0.00000 -0.04338 -0.04341 2.33117 D26 2.80516 0.00030 0.00000 -0.04659 -0.04664 2.75852 D27 -0.40201 0.00018 0.00000 -0.04563 -0.04568 -0.44768 D28 0.25121 0.00007 0.00000 -0.01236 -0.01241 0.23881 D29 -2.77851 0.00010 0.00000 -0.00533 -0.00531 -2.78382 D30 2.37862 -0.00003 0.00000 -0.02522 -0.02529 2.35332 D31 -0.65111 0.00000 0.00000 -0.01819 -0.01819 -0.66930 D32 -1.15421 -0.00029 0.00000 -0.02327 -0.02330 -1.17751 D33 2.09925 -0.00026 0.00000 -0.01624 -0.01620 2.08304 D34 -3.10411 -0.00019 0.00000 -0.01592 -0.01592 -3.12003 D35 -0.02360 -0.00029 0.00000 -0.01477 -0.01477 -0.03838 D36 3.12777 -0.00018 0.00000 -0.01308 -0.01309 3.11467 D37 -0.01101 0.00005 0.00000 -0.00625 -0.00624 -0.01725 D38 0.23025 0.00011 0.00000 0.41117 0.41117 0.64142 D39 2.33303 -0.00008 0.00000 0.40105 0.40121 2.73424 D40 -1.88643 0.00024 0.00000 0.40065 0.40050 -1.48593 D41 -2.73789 0.00036 0.00000 -0.10619 -0.10611 -2.84401 D42 -0.64433 0.00002 0.00000 -0.11968 -0.11943 -0.76376 D43 1.48060 -0.00040 0.00000 -0.12223 -0.12255 1.35805 D44 -0.37333 0.00008 0.00000 0.01820 0.01829 -0.35504 D45 2.65030 0.00006 0.00000 0.01110 0.01113 2.66143 D46 2.66944 -0.00024 0.00000 -0.00391 -0.00382 2.66562 D47 -0.59012 -0.00026 0.00000 -0.01101 -0.01098 -0.60110 Item Value Threshold Converged? Maximum Force 0.003433 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.689867 0.001800 NO RMS Displacement 0.130272 0.001200 NO Predicted change in Energy=-5.896804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022586 -0.716385 0.125145 2 6 0 0.998140 -0.989372 -0.455157 3 1 0 -0.740685 -1.290215 1.018958 4 1 0 1.760933 -1.481762 0.158990 5 6 0 1.219351 0.474351 -0.553977 6 6 0 -1.807654 0.492014 0.482368 7 8 0 1.533735 1.242796 0.325745 8 8 0 -2.057277 0.909274 1.588983 9 8 0 -2.262515 1.122998 -0.656141 10 8 0 1.093683 0.878026 -1.865963 11 6 0 -3.081304 2.310179 -0.477460 12 1 0 -2.743684 2.914496 0.375732 13 1 0 -2.946014 2.836639 -1.427302 14 1 0 -4.114455 1.980944 -0.335504 15 6 0 1.311955 2.291229 -2.127079 16 1 0 0.863954 2.425879 -3.117769 17 1 0 0.802258 2.883492 -1.360962 18 1 0 2.385721 2.500971 -2.130020 19 6 0 -1.074993 -1.306778 -1.172020 20 1 0 -1.913010 -1.281606 -1.848061 21 6 0 0.222029 -1.752762 -1.373929 22 1 0 0.580889 -2.566665 -1.978338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120048 0.000000 3 H 1.098932 2.299356 0.000000 4 H 2.887027 1.096119 2.652231 0.000000 5 C 2.627801 1.483640 3.070759 2.151281 0.000000 6 C 1.484645 3.308465 2.145388 4.090865 3.199544 7 O 3.226982 2.424716 3.474144 2.739095 1.209651 8 O 2.419954 4.137504 2.626042 4.726591 3.939254 9 O 2.351842 3.890293 3.308402 4.861826 3.543243 10 O 3.314401 2.342367 4.048327 3.180292 1.378425 11 C 3.709656 5.246847 4.547593 6.183134 4.676724 12 H 4.025950 5.470998 4.701631 6.298066 4.745978 13 H 4.328239 5.580304 5.280018 6.581813 4.867583 14 H 4.128855 5.914028 4.890539 6.837766 5.546805 15 C 4.423611 3.695423 5.190147 4.434316 2.405051 16 H 4.893807 4.332603 5.787637 5.177971 3.241573 17 H 4.300894 3.982202 5.046239 4.720673 2.574714 18 H 5.201318 4.112547 5.836401 4.635956 2.819844 19 C 1.426165 2.216421 2.216399 3.137624 2.969581 20 H 2.237380 3.240428 3.097453 4.191202 3.817031 21 C 2.206890 1.424520 2.620435 2.188952 2.574298 22 H 3.227895 2.232047 3.515632 2.671646 3.418219 6 7 8 9 10 6 C 0.000000 7 O 3.428278 0.000000 8 O 1.208724 3.821306 0.000000 9 O 1.378855 3.923005 2.264592 0.000000 10 O 3.752523 2.265014 4.676129 3.575996 0.000000 11 C 2.418508 4.804481 2.698398 1.453183 4.627043 12 H 2.599220 4.592755 2.442139 2.122675 4.888537 13 H 3.231095 5.067709 3.688165 1.999607 4.510848 14 H 2.864814 5.734472 3.013985 2.066050 5.539264 15 C 4.447286 2.676705 5.202946 4.037977 1.453605 16 H 4.882450 3.702173 5.743448 4.187114 2.003907 17 H 3.991074 2.464127 4.558141 3.604018 2.088504 18 H 5.333374 2.887848 6.008720 5.067271 2.091181 19 C 2.551361 3.943234 3.674085 2.753207 3.155643 20 H 2.930482 4.793547 4.078485 2.706465 3.701964 21 C 3.550278 3.685490 4.589174 3.867580 2.814769 22 H 4.595185 4.552879 5.636297 4.842186 3.484463 11 12 13 14 15 11 C 0.000000 12 H 1.098691 0.000000 13 H 1.094378 1.816021 0.000000 14 H 1.093594 1.804547 1.813695 0.000000 15 C 4.692795 4.806322 4.349421 5.722932 0.000000 16 H 4.748651 5.045627 4.188349 5.720449 1.095583 17 H 4.023844 3.948516 3.749153 5.102963 1.094304 18 H 5.714519 5.723688 5.388311 6.763358 1.094064 19 C 4.194052 4.795750 4.553437 4.554910 4.422139 20 H 4.018007 4.821053 4.266625 4.216447 4.821141 21 C 5.312547 5.800006 5.576913 5.815839 4.255472 22 H 6.280756 6.829170 6.475985 6.739875 4.914847 16 17 18 19 20 16 H 0.000000 17 H 1.816477 0.000000 18 H 1.815782 1.801424 0.000000 19 C 4.634456 4.595447 5.233857 0.000000 20 H 4.803034 4.995798 5.732930 1.077003 0.000000 21 C 4.573192 4.672439 4.831923 1.386339 2.237225 22 H 5.128735 5.489478 5.381577 2.231459 2.808536 21 22 21 C 0.000000 22 H 1.075420 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.486648 1.431760 0.197465 2 6 0 -1.618253 1.256172 0.379578 3 1 0 0.400781 2.143006 1.030776 4 1 0 -2.219893 1.752773 1.149573 5 6 0 -1.526825 -0.208188 0.599755 6 6 0 1.594980 0.469066 0.418807 7 8 0 -1.347250 -0.796612 1.641276 8 8 0 2.288381 0.355548 1.402332 9 8 0 1.769668 -0.326173 -0.693992 10 8 0 -1.762415 -0.873940 -0.584021 11 6 0 2.844131 -1.303665 -0.651812 12 1 0 2.956863 -1.743689 0.348585 13 1 0 2.518864 -2.045403 -1.387807 14 1 0 3.763591 -0.797762 -0.959392 15 6 0 -1.734109 -2.325911 -0.521206 16 1 0 -1.626932 -2.611216 -1.573544 17 1 0 -0.878033 -2.645221 0.081020 18 1 0 -2.670726 -2.691600 -0.089936 19 6 0 -0.033095 1.714722 -1.100127 20 1 0 0.512192 1.665132 -2.027563 21 6 0 -1.387340 1.901089 -0.869428 22 1 0 -2.100595 2.493128 -1.414668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1904568 0.7729808 0.6362561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0061233582 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.002968 -0.009664 0.009651 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148043452759 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9963 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 0.001372663 -0.001499666 -0.002381522 2 6 -0.001853710 0.001683315 0.000573713 3 1 0.000494133 0.000024600 -0.001240781 4 1 -0.000029124 0.000044625 -0.000219110 5 6 -0.000631198 -0.001373386 0.000354534 6 6 -0.000794971 -0.000014186 0.000002079 7 8 0.000201332 -0.000190243 0.000056849 8 8 -0.000071670 0.000474897 -0.000597168 9 8 0.001025384 0.000407545 0.000668978 10 8 0.001497389 -0.000646263 -0.000827928 11 6 -0.000127780 -0.000274365 0.000253037 12 1 0.000618630 -0.002045218 -0.000829251 13 1 -0.000200097 0.000591546 -0.000160784 14 1 -0.000406102 0.000344201 0.000302326 15 6 -0.001445595 0.000379030 0.000163892 16 1 0.000243282 -0.000226787 0.000301301 17 1 -0.000160530 0.002246217 0.000006389 18 1 -0.000309460 -0.001406321 0.000253228 19 6 0.000669370 0.003255737 0.002949695 20 1 -0.000246335 -0.000265749 0.000153106 21 6 -0.000058863 -0.001352737 0.000374184 22 1 0.000213255 -0.000156792 -0.000156765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255737 RMS 0.000990871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003543187 RMS 0.000857171 Search for a saddle point. Step number 35 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06200 -0.00072 0.00105 0.00124 0.00331 Eigenvalues --- 0.00984 0.01192 0.01405 0.01551 0.01616 Eigenvalues --- 0.02100 0.02622 0.03008 0.03596 0.03653 Eigenvalues --- 0.03803 0.04287 0.04712 0.05672 0.06010 Eigenvalues --- 0.06018 0.06043 0.06047 0.08208 0.08286 Eigenvalues --- 0.08368 0.11253 0.11403 0.12495 0.13164 Eigenvalues --- 0.13478 0.14288 0.14390 0.14856 0.15031 Eigenvalues --- 0.16174 0.17067 0.21369 0.21662 0.24014 Eigenvalues --- 0.24359 0.25876 0.25904 0.26030 0.26302 Eigenvalues --- 0.26348 0.27260 0.27685 0.27707 0.29240 Eigenvalues --- 0.33367 0.35858 0.36999 0.38250 0.40160 Eigenvalues --- 0.50220 0.50710 0.61070 0.91998 0.92361 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64670 0.27405 0.24417 0.24132 0.21411 D30 A7 A2 A3 D21 1 0.16253 0.15515 0.14255 -0.13509 0.13368 RFO step: Lambda0=1.323271385D-05 Lambda=-1.12172186D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09074560 RMS(Int)= 0.03250188 Iteration 2 RMS(Cart)= 0.06298714 RMS(Int)= 0.00552055 Iteration 3 RMS(Cart)= 0.00567973 RMS(Int)= 0.00006460 Iteration 4 RMS(Cart)= 0.00002761 RMS(Int)= 0.00006144 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00631 -0.00228 0.00000 -0.02507 -0.02511 3.98120 R2 2.07668 -0.00090 0.00000 -0.00433 -0.00433 2.07235 R3 2.80557 -0.00053 0.00000 -0.00111 -0.00111 2.80446 R4 2.69506 -0.00343 0.00000 -0.01487 -0.01484 2.68022 R5 2.07136 -0.00016 0.00000 0.00053 0.00053 2.07189 R6 2.80367 -0.00131 0.00000 -0.00366 -0.00366 2.80001 R7 2.69195 -0.00030 0.00000 -0.00253 -0.00253 2.68942 R8 2.28591 -0.00003 0.00000 -0.00026 -0.00026 2.28565 R9 2.60484 0.00022 0.00000 0.00102 0.00102 2.60587 R10 2.28416 -0.00037 0.00000 -0.00027 -0.00027 2.28389 R11 2.60566 -0.00094 0.00000 0.00154 0.00154 2.60720 R12 2.74612 -0.00112 0.00000 -0.00011 -0.00011 2.74601 R13 2.74692 0.00058 0.00000 0.00029 0.00029 2.74721 R14 2.07623 -0.00158 0.00000 -0.00669 -0.00669 2.06954 R15 2.06807 0.00040 0.00000 0.00103 0.00103 2.06911 R16 2.06659 0.00032 0.00000 0.00051 0.00051 2.06710 R17 2.07035 -0.00040 0.00000 -0.00191 -0.00191 2.06844 R18 2.06794 0.00129 0.00000 0.00265 0.00265 2.07058 R19 2.06748 -0.00057 0.00000 -0.00067 -0.00067 2.06681 R20 2.03524 0.00009 0.00000 0.00121 0.00121 2.03646 R21 2.61980 0.00015 0.00000 0.00547 0.00550 2.62530 R22 2.03225 0.00028 0.00000 -0.00003 -0.00003 2.03222 A1 1.48157 -0.00054 0.00000 -0.01293 -0.01290 1.46867 A2 2.31133 -0.00021 0.00000 0.00472 0.00475 2.31608 A3 1.30027 0.00057 0.00000 0.00253 0.00250 1.30276 A4 1.94438 0.00070 0.00000 0.00786 0.00785 1.95223 A5 2.13299 -0.00012 0.00000 0.00136 0.00136 2.13435 A6 2.13692 -0.00056 0.00000 -0.00667 -0.00667 2.13025 A7 2.17460 0.00022 0.00000 0.00640 0.00644 2.18104 A8 1.60411 -0.00029 0.00000 -0.00840 -0.00837 1.59574 A9 1.29350 -0.00005 0.00000 0.00449 0.00446 1.29796 A10 1.95707 0.00010 0.00000 -0.00290 -0.00289 1.95418 A11 2.09415 -0.00014 0.00000 -0.00503 -0.00507 2.08908 A12 2.17362 0.00011 0.00000 0.00855 0.00859 2.18221 A13 2.23578 -0.00016 0.00000 -0.00110 -0.00111 2.23467 A14 1.91636 -0.00009 0.00000 0.00113 0.00112 1.91748 A15 2.12923 0.00024 0.00000 -0.00054 -0.00055 2.12868 A16 2.22745 0.00080 0.00000 0.00724 0.00720 2.23465 A17 1.92648 -0.00014 0.00000 -0.00043 -0.00046 1.92602 A18 2.12921 -0.00066 0.00000 -0.00667 -0.00670 2.12250 A19 2.04676 -0.00299 0.00000 -0.02138 -0.02138 2.02538 A20 2.02862 0.00102 0.00000 0.00033 0.00033 2.02895 A21 1.95163 -0.00312 0.00000 -0.03613 -0.03611 1.91552 A22 1.78916 0.00126 0.00000 -0.00176 -0.00187 1.78728 A23 1.87792 0.00114 0.00000 0.03235 0.03238 1.91030 A24 1.95132 0.00042 0.00000 0.01026 0.01012 1.96144 A25 1.93382 0.00028 0.00000 -0.00569 -0.00554 1.92828 A26 1.95442 0.00003 0.00000 0.00144 0.00133 1.95574 A27 1.79314 -0.00042 0.00000 -0.02639 -0.02639 1.76675 A28 1.90761 0.00354 0.00000 0.03319 0.03321 1.94081 A29 1.91159 -0.00275 0.00000 -0.00597 -0.00605 1.90554 A30 1.95637 -0.00047 0.00000 -0.00054 -0.00042 1.95595 A31 1.95556 0.00024 0.00000 0.00328 0.00315 1.95870 A32 1.93398 -0.00012 0.00000 -0.00384 -0.00391 1.93007 A33 2.20166 -0.00029 0.00000 0.00423 0.00415 2.20581 A34 1.80417 0.00035 0.00000 -0.00119 -0.00129 1.80289 A35 2.27060 -0.00002 0.00000 -0.00042 -0.00050 2.27011 A36 1.81666 -0.00097 0.00000 -0.01311 -0.01315 1.80351 A37 2.19723 0.00035 0.00000 0.00537 0.00535 2.20258 A38 2.26207 0.00063 0.00000 0.00907 0.00906 2.27113 D1 -0.06458 -0.00017 0.00000 -0.00434 -0.00434 -0.06892 D2 -2.13707 -0.00015 0.00000 0.00348 0.00349 -2.13358 D3 1.95619 -0.00037 0.00000 -0.00752 -0.00754 1.94864 D4 1.93377 0.00021 0.00000 -0.00436 -0.00437 1.92940 D5 -0.13872 0.00023 0.00000 0.00346 0.00346 -0.13526 D6 -2.32865 0.00002 0.00000 -0.00754 -0.00757 -2.33622 D7 -2.25433 -0.00009 0.00000 -0.01025 -0.01029 -2.26462 D8 1.95637 -0.00007 0.00000 -0.00243 -0.00247 1.95391 D9 -0.23356 -0.00028 0.00000 -0.01344 -0.01350 -0.24706 D10 -1.70810 0.00023 0.00000 -0.03415 -0.03418 -1.74228 D11 1.44384 -0.00003 0.00000 -0.04892 -0.04898 1.39486 D12 0.09337 0.00002 0.00000 -0.04239 -0.04237 0.05100 D13 -3.03787 -0.00023 0.00000 -0.05716 -0.05717 -3.09504 D14 2.85178 0.00008 0.00000 -0.03499 -0.03494 2.81684 D15 -0.27946 -0.00018 0.00000 -0.04976 -0.04974 -0.32920 D16 -2.78973 -0.00012 0.00000 -0.00889 -0.00890 -2.79863 D17 0.23733 0.00026 0.00000 0.01317 0.01319 0.25052 D18 2.21064 0.00009 0.00000 0.00635 0.00636 2.21700 D19 -1.04549 0.00047 0.00000 0.02842 0.02845 -1.01704 D20 -0.50696 -0.00013 0.00000 -0.00294 -0.00295 -0.50991 D21 2.52010 0.00025 0.00000 0.01913 0.01914 2.53924 D22 1.50247 0.00021 0.00000 0.00312 0.00319 1.50566 D23 -1.70373 0.00016 0.00000 -0.00578 -0.00570 -1.70943 D24 -0.74581 0.00009 0.00000 0.00149 0.00147 -0.74435 D25 2.33117 0.00004 0.00000 -0.00740 -0.00743 2.32374 D26 2.75852 -0.00007 0.00000 0.00103 0.00097 2.75949 D27 -0.44768 -0.00012 0.00000 -0.00787 -0.00792 -0.45560 D28 0.23881 -0.00005 0.00000 0.01127 0.01121 0.25002 D29 -2.78382 -0.00018 0.00000 -0.00004 -0.00003 -2.78385 D30 2.35332 0.00017 0.00000 0.02083 0.02076 2.37409 D31 -0.66930 0.00005 0.00000 0.00953 0.00952 -0.65978 D32 -1.17751 0.00040 0.00000 0.02205 0.02201 -1.15550 D33 2.08304 0.00027 0.00000 0.01074 0.01077 2.09381 D34 -3.12003 -0.00012 0.00000 -0.01104 -0.01104 -3.13107 D35 -0.03838 -0.00018 0.00000 -0.01932 -0.01932 -0.05770 D36 3.11467 0.00018 0.00000 -0.00216 -0.00221 3.11246 D37 -0.01725 -0.00007 0.00000 -0.01605 -0.01599 -0.03324 D38 0.64142 -0.00019 0.00000 0.20722 0.20698 0.84839 D39 2.73424 -0.00047 0.00000 0.20073 0.20074 2.93498 D40 -1.48593 0.00064 0.00000 0.21516 0.21538 -1.27055 D41 -2.84401 -0.00089 0.00000 -0.38587 -0.38564 3.05354 D42 -0.76376 -0.00004 0.00000 -0.38533 -0.38549 -1.14925 D43 1.35805 0.00032 0.00000 -0.37287 -0.37293 0.98512 D44 -0.35504 -0.00020 0.00000 -0.01725 -0.01718 -0.37221 D45 2.66143 -0.00011 0.00000 -0.00581 -0.00577 2.65567 D46 2.66562 0.00017 0.00000 0.00647 0.00649 2.67211 D47 -0.60110 0.00027 0.00000 0.01792 0.01790 -0.58319 Item Value Threshold Converged? Maximum Force 0.003543 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.708913 0.001800 NO RMS Displacement 0.142897 0.001200 NO Predicted change in Energy=-8.370394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016513 -0.723947 0.114866 2 6 0 0.989147 -0.994643 -0.470370 3 1 0 -0.717863 -1.296938 1.000931 4 1 0 1.760725 -1.481829 0.137418 5 6 0 1.198617 0.469270 -0.562666 6 6 0 -1.805967 0.479805 0.475650 7 8 0 1.513739 1.234136 0.319716 8 8 0 -2.085078 0.883854 1.579963 9 8 0 -2.215428 1.143905 -0.662245 10 8 0 1.071971 0.878998 -1.873250 11 6 0 -3.033424 2.326285 -0.451456 12 1 0 -2.566440 2.969952 0.301521 13 1 0 -3.042700 2.786057 -1.445128 14 1 0 -4.034167 2.024201 -0.129278 15 6 0 1.265582 2.297644 -2.124989 16 1 0 1.206428 2.330245 -3.217473 17 1 0 0.478177 2.895074 -1.652081 18 1 0 2.250222 2.597149 -1.754879 19 6 0 -1.077488 -1.304528 -1.177735 20 1 0 -1.920230 -1.283076 -1.849036 21 6 0 0.216173 -1.768326 -1.381063 22 1 0 0.572988 -2.585544 -1.982177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106762 0.000000 3 H 1.096641 2.273761 0.000000 4 H 2.878879 1.096398 2.631204 0.000000 5 C 2.605689 1.481701 3.039280 2.147759 0.000000 6 C 1.484056 3.298729 2.148652 4.084568 3.178952 7 O 3.205967 2.422166 3.442446 2.733258 1.209512 8 O 2.423503 4.145296 2.638258 4.739999 3.942764 9 O 2.351632 3.857396 3.311581 4.831535 3.481487 10 O 3.299061 2.342106 4.024813 3.176582 1.378966 11 C 3.700347 5.216321 4.538611 6.150802 4.622883 12 H 4.010238 5.381081 4.702421 6.210447 4.601727 13 H 4.342712 5.612454 5.297067 6.617567 4.912740 14 H 4.088785 5.870558 4.827547 6.778211 5.476100 15 C 4.399423 3.695042 5.160082 4.432615 2.405887 16 H 5.037265 4.318410 5.886789 5.108272 3.242112 17 H 4.295756 4.097247 5.103131 4.899441 2.755065 18 H 5.019680 4.017617 5.618535 4.523103 2.656147 19 C 1.418313 2.206213 2.208161 3.133132 2.950479 20 H 2.232990 3.232397 3.093250 4.187474 3.801667 21 C 2.201828 1.423179 2.601640 2.184837 2.577171 22 H 3.223297 2.233766 3.496532 2.668631 3.426122 6 7 8 9 10 6 C 0.000000 7 O 3.407899 0.000000 8 O 1.208580 3.829152 0.000000 9 O 1.379671 3.857340 2.260999 0.000000 10 O 3.736203 2.265034 4.678852 3.513360 0.000000 11 C 2.403262 4.739641 2.665826 1.453125 4.579346 12 H 2.609497 4.434102 2.493578 2.094399 4.726495 13 H 3.246182 5.126819 3.699539 1.998486 4.555292 14 H 2.777764 5.621838 2.832109 2.089686 5.515938 15 C 4.416138 2.677539 5.191570 3.948185 1.453759 16 H 5.112515 3.715858 5.995119 4.432345 1.982708 17 H 3.946907 2.778325 4.589269 3.361826 2.113308 18 H 5.090292 2.589239 5.731613 4.821597 2.086703 19 C 2.539332 3.924492 3.661851 2.748720 3.141927 20 H 2.919755 4.778283 4.059655 2.717692 3.691669 21 C 3.548313 3.686612 4.593201 3.861408 2.825414 22 H 4.593114 4.557815 5.638340 4.840069 3.501985 11 12 13 14 15 11 C 0.000000 12 H 1.095151 0.000000 13 H 1.094925 1.819732 0.000000 14 H 1.093865 1.798404 1.815184 0.000000 15 C 4.613349 4.585231 4.388856 5.669654 0.000000 16 H 5.062333 5.198758 4.626453 6.090521 1.094570 17 H 3.754513 3.618268 3.528639 4.841343 1.095706 18 H 5.448780 5.250524 5.305343 6.516472 1.093710 19 C 4.187598 4.761971 4.546036 4.574019 4.400331 20 H 4.027396 4.809442 4.240391 4.285367 4.800740 21 C 5.309416 5.746766 5.600604 5.832291 4.264599 22 H 6.282943 6.777523 6.497362 6.775607 4.934127 16 17 18 19 20 16 H 0.000000 17 H 1.816544 0.000000 18 H 1.816570 1.799853 0.000000 19 C 4.752723 4.503528 5.160411 0.000000 20 H 4.970382 4.821627 5.697165 1.077646 0.000000 21 C 4.599053 4.678611 4.830577 1.389248 2.240242 22 H 5.108051 5.491368 5.452072 2.238794 2.816077 21 22 21 C 0.000000 22 H 1.075406 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.458960 1.439982 0.187776 2 6 0 -1.628590 1.237210 0.386431 3 1 0 0.356978 2.145079 1.021478 4 1 0 -2.235620 1.718622 1.162218 5 6 0 -1.503087 -0.222568 0.607198 6 6 0 1.586080 0.497337 0.396210 7 8 0 -1.303673 -0.804381 1.648661 8 8 0 2.316010 0.409845 1.355487 9 8 0 1.723567 -0.335102 -0.695410 10 8 0 -1.742360 -0.896984 -0.571555 11 6 0 2.819854 -1.287153 -0.637743 12 1 0 2.807979 -1.807331 0.325911 13 1 0 2.595057 -1.955704 -1.475220 14 1 0 3.768067 -0.759678 -0.776318 15 6 0 -1.668137 -2.347496 -0.508926 16 1 0 -1.983096 -2.620899 -1.520921 17 1 0 -0.648195 -2.683003 -0.290467 18 1 0 -2.363803 -2.710311 0.253056 19 6 0 -0.068875 1.708963 -1.100886 20 1 0 0.470334 1.671301 -2.033171 21 6 0 -1.424010 1.895732 -0.858532 22 1 0 -2.149225 2.482851 -1.393184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925518 0.7864219 0.6415799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9973983911 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002083 -0.005197 -0.006379 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148158087494 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9963 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 -0.000810820 0.001316010 0.001682838 2 6 0.001559915 -0.000901722 0.000276746 3 1 -0.000083082 -0.000286746 0.000670454 4 1 0.000169689 -0.000038920 0.000143214 5 6 -0.000556063 0.000459797 -0.000783663 6 6 0.000728687 0.000356489 0.000345986 7 8 0.000342125 0.000192381 0.000223618 8 8 -0.000247261 -0.000569143 0.000098115 9 8 -0.001276313 -0.000734119 0.000315601 10 8 -0.001640141 0.000803637 0.002165578 11 6 0.000545931 0.000625588 -0.000843228 12 1 -0.000054308 0.001020053 0.000184156 13 1 -0.000219969 0.000363850 0.000261958 14 1 0.000333322 -0.000727559 -0.000177812 15 6 0.001434633 -0.000478824 -0.001572349 16 1 -0.000068240 0.001643929 -0.000857528 17 1 -0.000013121 -0.003188896 0.000309273 18 1 0.000630615 0.001147702 0.000126633 19 6 -0.000370736 -0.002325225 -0.002207407 20 1 0.000230271 0.000289151 -0.000100722 21 6 -0.000384094 0.001018603 -0.000515840 22 1 -0.000251041 0.000013965 0.000254379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188896 RMS 0.000934832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421397 RMS 0.000819351 Search for a saddle point. Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06196 -0.00040 0.00119 0.00145 0.00331 Eigenvalues --- 0.00983 0.01192 0.01406 0.01551 0.01624 Eigenvalues --- 0.02099 0.02620 0.03006 0.03602 0.03659 Eigenvalues --- 0.03803 0.04279 0.04705 0.05676 0.06008 Eigenvalues --- 0.06017 0.06042 0.06048 0.08214 0.08331 Eigenvalues --- 0.08383 0.11249 0.11400 0.12493 0.13149 Eigenvalues --- 0.13465 0.14299 0.14455 0.14848 0.15150 Eigenvalues --- 0.16178 0.17067 0.21371 0.21664 0.24013 Eigenvalues --- 0.24359 0.25874 0.25920 0.26074 0.26325 Eigenvalues --- 0.26355 0.27260 0.27684 0.27708 0.29242 Eigenvalues --- 0.33361 0.35859 0.36996 0.38251 0.40148 Eigenvalues --- 0.50233 0.50709 0.60953 0.91998 0.92361 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64520 0.27431 0.24370 0.24181 0.21320 D30 A7 A2 A3 D21 1 0.16252 0.15585 0.14310 -0.13538 0.13424 RFO step: Lambda0=7.150129127D-06 Lambda=-7.25674724D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10020507 RMS(Int)= 0.03209412 Iteration 2 RMS(Cart)= 0.05948957 RMS(Int)= 0.00489616 Iteration 3 RMS(Cart)= 0.00508019 RMS(Int)= 0.00010793 Iteration 4 RMS(Cart)= 0.00002501 RMS(Int)= 0.00010657 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98120 0.00140 0.00000 0.00911 0.00909 3.99030 R2 2.07235 0.00067 0.00000 0.00289 0.00289 2.07524 R3 2.80446 0.00042 0.00000 0.00006 0.00006 2.80452 R4 2.68022 0.00235 0.00000 0.00753 0.00754 2.68777 R5 2.07189 0.00022 0.00000 -0.00079 -0.00079 2.07110 R6 2.80001 0.00062 0.00000 0.00183 0.00183 2.80184 R7 2.68942 0.00053 0.00000 0.00314 0.00314 2.69256 R8 2.28565 0.00037 0.00000 0.00044 0.00044 2.28609 R9 2.60587 -0.00022 0.00000 -0.00157 -0.00157 2.60430 R10 2.28389 -0.00004 0.00000 -0.00021 -0.00021 2.28368 R11 2.60720 0.00068 0.00000 0.00039 0.00039 2.60759 R12 2.74601 0.00062 0.00000 -0.00049 -0.00049 2.74552 R13 2.74721 -0.00025 0.00000 0.00038 0.00038 2.74759 R14 2.06954 0.00070 0.00000 0.00072 0.00072 2.07026 R15 2.06911 -0.00008 0.00000 -0.00061 -0.00061 2.06849 R16 2.06710 -0.00016 0.00000 0.00074 0.00074 2.06785 R17 2.06844 0.00091 0.00000 0.00125 0.00125 2.06969 R18 2.07058 -0.00160 0.00000 -0.00474 -0.00474 2.06585 R19 2.06681 0.00092 0.00000 0.00346 0.00346 2.07028 R20 2.03646 -0.00011 0.00000 -0.00174 -0.00174 2.03472 R21 2.62530 -0.00038 0.00000 -0.00252 -0.00251 2.62279 R22 2.03222 -0.00024 0.00000 -0.00055 -0.00055 2.03168 A1 1.46867 0.00019 0.00000 0.00351 0.00353 1.47220 A2 2.31608 0.00017 0.00000 0.00152 0.00151 2.31759 A3 1.30276 -0.00029 0.00000 -0.00010 -0.00011 1.30266 A4 1.95223 -0.00026 0.00000 -0.00026 -0.00028 1.95195 A5 2.13435 -0.00003 0.00000 -0.00685 -0.00686 2.12749 A6 2.13025 0.00026 0.00000 0.00373 0.00372 2.13397 A7 2.18104 -0.00005 0.00000 -0.00426 -0.00425 2.17679 A8 1.59574 0.00012 0.00000 0.00271 0.00272 1.59847 A9 1.29796 -0.00008 0.00000 -0.00245 -0.00244 1.29553 A10 1.95418 0.00007 0.00000 0.00439 0.00439 1.95857 A11 2.08908 0.00019 0.00000 0.00725 0.00725 2.09633 A12 2.18221 -0.00029 0.00000 -0.01217 -0.01216 2.17005 A13 2.23467 0.00001 0.00000 0.00203 0.00202 2.23670 A14 1.91748 -0.00001 0.00000 -0.00326 -0.00326 1.91422 A15 2.12868 0.00000 0.00000 0.00097 0.00097 2.12965 A16 2.23465 -0.00046 0.00000 -0.00224 -0.00225 2.23240 A17 1.92602 0.00010 0.00000 0.00209 0.00208 1.92810 A18 2.12250 0.00036 0.00000 0.00018 0.00017 2.12268 A19 2.02538 0.00165 0.00000 0.00093 0.00093 2.02631 A20 2.02895 0.00014 0.00000 -0.00216 -0.00216 2.02679 A21 1.91552 0.00129 0.00000 -0.00179 -0.00181 1.91371 A22 1.78728 0.00073 0.00000 -0.01171 -0.01172 1.77556 A23 1.91030 -0.00157 0.00000 0.01372 0.01372 1.92401 A24 1.96144 -0.00057 0.00000 -0.00088 -0.00091 1.96053 A25 1.92828 0.00017 0.00000 -0.00086 -0.00088 1.92740 A26 1.95574 -0.00003 0.00000 0.00141 0.00143 1.95717 A27 1.76675 0.00316 0.00000 0.02937 0.02913 1.79588 A28 1.94081 -0.00542 0.00000 -0.06242 -0.06230 1.87851 A29 1.90554 0.00208 0.00000 0.03116 0.03099 1.93654 A30 1.95595 0.00009 0.00000 -0.00142 -0.00131 1.95464 A31 1.95870 -0.00041 0.00000 -0.00178 -0.00236 1.95634 A32 1.93007 0.00057 0.00000 0.00573 0.00587 1.93595 A33 2.20581 0.00019 0.00000 -0.00039 -0.00041 2.20541 A34 1.80289 -0.00028 0.00000 -0.00104 -0.00105 1.80184 A35 2.27011 0.00007 0.00000 0.00064 0.00063 2.27074 A36 1.80351 0.00071 0.00000 0.00565 0.00564 1.80915 A37 2.20258 -0.00021 0.00000 -0.00158 -0.00159 2.20099 A38 2.27113 -0.00051 0.00000 -0.00470 -0.00471 2.26642 D1 -0.06892 0.00003 0.00000 -0.01213 -0.01214 -0.08105 D2 -2.13358 -0.00013 0.00000 -0.01824 -0.01824 -2.15182 D3 1.94864 0.00020 0.00000 -0.00496 -0.00496 1.94368 D4 1.92940 -0.00009 0.00000 -0.00864 -0.00864 1.92076 D5 -0.13526 -0.00025 0.00000 -0.01474 -0.01474 -0.15000 D6 -2.33622 0.00008 0.00000 -0.00146 -0.00146 -2.33769 D7 -2.26462 0.00005 0.00000 -0.00328 -0.00328 -2.26790 D8 1.95391 -0.00012 0.00000 -0.00938 -0.00939 1.94452 D9 -0.24706 0.00022 0.00000 0.00390 0.00389 -0.24316 D10 -1.74228 -0.00022 0.00000 -0.09775 -0.09775 -1.84003 D11 1.39486 0.00008 0.00000 -0.08967 -0.08967 1.30519 D12 0.05100 -0.00009 0.00000 -0.09183 -0.09182 -0.04082 D13 -3.09504 0.00021 0.00000 -0.08375 -0.08375 3.10440 D14 2.81684 -0.00017 0.00000 -0.10261 -0.10261 2.71423 D15 -0.32920 0.00013 0.00000 -0.09453 -0.09454 -0.42373 D16 -2.79863 0.00009 0.00000 0.00459 0.00459 -2.79404 D17 0.25052 -0.00016 0.00000 -0.00365 -0.00365 0.24687 D18 2.21700 0.00004 0.00000 -0.00315 -0.00313 2.21387 D19 -1.01704 -0.00020 0.00000 -0.01139 -0.01137 -1.02841 D20 -0.50991 0.00017 0.00000 0.00703 0.00702 -0.50289 D21 2.53924 -0.00007 0.00000 -0.00122 -0.00122 2.53802 D22 1.50566 0.00005 0.00000 -0.02289 -0.02286 1.48281 D23 -1.70943 -0.00003 0.00000 -0.02691 -0.02688 -1.73631 D24 -0.74435 0.00002 0.00000 -0.02107 -0.02108 -0.76543 D25 2.32374 -0.00006 0.00000 -0.02510 -0.02511 2.29864 D26 2.75949 0.00010 0.00000 -0.02146 -0.02149 2.73801 D27 -0.45560 0.00002 0.00000 -0.02549 -0.02551 -0.48111 D28 0.25002 0.00006 0.00000 -0.00265 -0.00266 0.24736 D29 -2.78385 0.00017 0.00000 0.00326 0.00327 -2.78058 D30 2.37409 -0.00003 0.00000 -0.00861 -0.00862 2.36547 D31 -0.65978 0.00007 0.00000 -0.00269 -0.00270 -0.66248 D32 -1.15550 -0.00015 0.00000 -0.00915 -0.00916 -1.16467 D33 2.09381 -0.00004 0.00000 -0.00324 -0.00323 2.09058 D34 -3.13107 -0.00024 0.00000 -0.03731 -0.03731 3.11481 D35 -0.05770 -0.00031 0.00000 -0.04098 -0.04098 -0.09868 D36 3.11246 0.00020 0.00000 0.02432 0.02431 3.13678 D37 -0.03324 0.00048 0.00000 0.03178 0.03179 -0.00146 D38 0.84839 0.00000 0.00000 0.38463 0.38462 1.23301 D39 2.93498 0.00032 0.00000 0.37650 0.37654 -2.97166 D40 -1.27055 -0.00003 0.00000 0.37810 0.37806 -0.89248 D41 3.05354 0.00096 0.00000 -0.15209 -0.15150 2.90204 D42 -1.14925 0.00041 0.00000 -0.16515 -0.16513 -1.31438 D43 0.98512 -0.00102 0.00000 -0.17779 -0.17840 0.80672 D44 -0.37221 0.00015 0.00000 0.00462 0.00463 -0.36759 D45 2.65567 0.00006 0.00000 -0.00130 -0.00130 2.65437 D46 2.67211 -0.00010 0.00000 -0.00414 -0.00413 2.66798 D47 -0.58319 -0.00019 0.00000 -0.01006 -0.01006 -0.59325 Item Value Threshold Converged? Maximum Force 0.005421 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.539682 0.001800 NO RMS Displacement 0.135133 0.001200 NO Predicted change in Energy=-5.681654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032092 -0.750034 0.103519 2 6 0 0.987340 -0.993108 -0.463541 3 1 0 -0.741298 -1.334036 0.986895 4 1 0 1.755575 -1.472964 0.153489 5 6 0 1.180138 0.473901 -0.558529 6 6 0 -1.840180 0.439667 0.469748 7 8 0 1.456521 1.250243 0.327131 8 8 0 -2.213088 0.773999 1.569547 9 8 0 -2.149416 1.177714 -0.654408 10 8 0 1.094595 0.868820 -1.876095 11 6 0 -2.947068 2.372114 -0.435373 12 1 0 -2.342542 3.130453 0.074195 13 1 0 -3.200221 2.661722 -1.460161 14 1 0 -3.835372 2.130810 0.156310 15 6 0 1.229584 2.294555 -2.127215 16 1 0 1.383886 2.338403 -3.210637 17 1 0 0.293870 2.773653 -1.827236 18 1 0 2.077731 2.711424 -1.573065 19 6 0 -1.072409 -1.324268 -1.197089 20 1 0 -1.906385 -1.304924 -1.877858 21 6 0 0.229211 -1.765691 -1.390107 22 1 0 0.600092 -2.574707 -1.993281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111575 0.000000 3 H 1.098168 2.282146 0.000000 4 H 2.880315 1.095981 2.635953 0.000000 5 C 2.613481 1.482669 3.057595 2.151367 0.000000 6 C 1.484088 3.304352 2.149652 4.085050 3.190744 7 O 3.200672 2.424441 3.456037 2.745076 1.209747 8 O 2.422120 4.183164 2.636183 4.775391 4.016560 9 O 2.353524 3.819442 3.314446 4.788293 3.404478 10 O 3.326013 2.339570 4.052134 3.168605 1.378136 11 C 3.702073 5.177362 4.541345 6.102970 4.544471 12 H 4.095891 5.327385 4.829976 6.163790 4.457229 13 H 4.334277 5.646831 5.291546 6.652775 4.978659 14 H 4.020003 5.779415 4.718932 6.651758 5.330261 15 C 4.400099 3.692590 5.171917 4.435367 2.403748 16 H 5.134104 4.336214 5.968458 5.097256 3.248317 17 H 4.231118 4.065594 5.085667 4.908524 2.771994 18 H 4.946071 4.017904 5.555724 4.538048 2.615620 19 C 1.422305 2.211408 2.208963 3.137462 2.952141 20 H 2.235654 3.235918 3.092747 4.191010 3.798878 21 C 2.203036 1.424840 2.603528 2.190471 2.571295 22 H 3.223357 2.234171 3.495718 2.675369 3.418915 6 7 8 9 10 6 C 0.000000 7 O 3.397883 0.000000 8 O 1.208470 3.903388 0.000000 9 O 1.379879 3.737842 2.261198 0.000000 10 O 3.781541 2.265100 4.777260 3.480164 0.000000 11 C 2.403913 4.607777 2.666909 1.452865 4.546495 12 H 2.765712 4.246416 2.793871 2.093168 4.553299 13 H 3.242189 5.183815 3.703655 1.988897 4.672574 14 H 2.634198 5.367375 2.543616 2.099549 5.479769 15 C 4.428123 2.676920 5.275427 3.851510 1.453961 16 H 5.248336 3.702050 6.183506 4.512841 2.006082 17 H 3.908682 2.883372 4.671359 3.145185 2.066866 18 H 4.968298 2.476226 5.660455 4.589659 2.110349 19 C 2.545443 3.917504 3.654880 2.777473 3.156991 20 H 2.925617 4.764451 4.037399 2.778378 3.705543 21 C 3.550358 3.681175 4.601566 3.855224 2.815266 22 H 4.594332 4.554999 5.641060 4.840768 3.480825 11 12 13 14 15 11 C 0.000000 12 H 1.095532 0.000000 13 H 1.094600 1.819222 0.000000 14 H 1.094258 1.798491 1.816111 0.000000 15 C 4.506969 4.278436 4.494768 5.558334 0.000000 16 H 5.143967 5.030282 4.917595 6.214506 1.095234 17 H 3.549957 3.270079 3.515102 4.625834 1.093198 18 H 5.163146 4.735807 5.279393 6.188104 1.095543 19 C 4.214000 4.803534 4.526025 4.626361 4.388643 20 H 4.084653 4.865523 4.193181 4.434310 4.780453 21 C 5.302990 5.721043 5.600705 5.839090 4.246136 22 H 6.283348 6.744065 6.492056 6.814395 4.911610 16 17 18 19 20 16 H 0.000000 17 H 1.814216 0.000000 18 H 1.817198 1.802952 0.000000 19 C 4.847981 4.365405 5.133376 0.000000 20 H 5.086848 4.634488 5.665433 1.076725 0.000000 21 C 4.635859 4.560801 4.847170 1.387922 2.238522 22 H 5.122005 5.359692 5.504832 2.234900 2.812134 21 22 21 C 0.000000 22 H 1.075117 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.471603 1.454497 0.155370 2 6 0 -1.613468 1.244314 0.414310 3 1 0 0.391516 2.177013 0.978492 4 1 0 -2.196597 1.731045 1.204391 5 6 0 -1.480490 -0.215899 0.634320 6 6 0 1.610388 0.522470 0.347746 7 8 0 -1.230189 -0.796546 1.665672 8 8 0 2.421515 0.516196 1.243532 9 8 0 1.656175 -0.401413 -0.676172 10 8 0 -1.786330 -0.890064 -0.528101 11 6 0 2.733562 -1.373991 -0.611791 12 1 0 2.547689 -2.075850 0.208596 13 1 0 2.660164 -1.852767 -1.593389 14 1 0 3.693093 -0.867182 -0.470918 15 6 0 -1.667028 -2.338278 -0.478654 16 1 0 -2.186791 -2.657568 -1.388290 17 1 0 -0.602202 -2.583985 -0.507926 18 1 0 -2.136341 -2.739404 0.426363 19 6 0 -0.094493 1.707714 -1.124618 20 1 0 0.417878 1.658280 -2.070329 21 6 0 -1.442500 1.885945 -0.846343 22 1 0 -2.183212 2.464398 -1.368470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1922934 0.7971925 0.6400364 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3459977827 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.008089 -0.011094 0.002520 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148353452526 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9963 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 0.000587157 -0.000711638 -0.000421458 2 6 -0.000911369 0.000215065 0.000010108 3 1 -0.000207579 0.000235873 0.000014343 4 1 -0.000083488 -0.000057586 -0.000187306 5 6 0.000162872 -0.000322382 -0.000126006 6 6 0.000856623 0.000428521 -0.000189850 7 8 0.000070836 0.000015260 0.000383451 8 8 -0.000211298 -0.000322020 0.000189084 9 8 0.000381626 -0.000411042 0.001659034 10 8 0.001027370 -0.000046445 -0.000041879 11 6 -0.000236492 0.000399670 -0.001605217 12 1 0.000391479 -0.001125743 -0.000327997 13 1 -0.000647168 0.001309616 -0.000018281 14 1 -0.000333109 -0.000127764 0.000278742 15 6 -0.000749045 0.000122737 -0.000486148 16 1 0.000099137 -0.000423125 0.000415117 17 1 -0.000603904 0.001391129 -0.000062603 18 1 -0.000034348 -0.000747272 0.000020127 19 6 0.000334998 0.000411296 0.000467340 20 1 -0.000067936 -0.000050334 -0.000079135 21 6 0.000086331 -0.000098762 0.000152221 22 1 0.000087310 -0.000085056 -0.000043687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659034 RMS 0.000534850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516531 RMS 0.000496205 Search for a saddle point. Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06199 -0.00004 0.00119 0.00176 0.00331 Eigenvalues --- 0.00984 0.01192 0.01406 0.01551 0.01621 Eigenvalues --- 0.02100 0.02621 0.03006 0.03606 0.03660 Eigenvalues --- 0.03804 0.04283 0.04712 0.05679 0.06007 Eigenvalues --- 0.06018 0.06042 0.06048 0.08212 0.08313 Eigenvalues --- 0.08376 0.11243 0.11404 0.12493 0.13158 Eigenvalues --- 0.13471 0.14294 0.14464 0.14867 0.15226 Eigenvalues --- 0.16179 0.17071 0.21371 0.21666 0.24014 Eigenvalues --- 0.24359 0.25881 0.25927 0.26092 0.26329 Eigenvalues --- 0.26365 0.27260 0.27684 0.27708 0.29247 Eigenvalues --- 0.33363 0.35859 0.36997 0.38253 0.40153 Eigenvalues --- 0.50235 0.50712 0.60995 0.91998 0.92363 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64599 0.27392 0.24336 0.24124 0.21292 D30 A7 A2 A3 D21 1 0.16265 0.15583 0.14301 -0.13526 0.13410 RFO step: Lambda0=2.419860519D-06 Lambda=-2.65726625D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08719094 RMS(Int)= 0.01302977 Iteration 2 RMS(Cart)= 0.02314134 RMS(Int)= 0.00072007 Iteration 3 RMS(Cart)= 0.00081181 RMS(Int)= 0.00002548 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99030 -0.00069 0.00000 0.00043 0.00043 3.99073 R2 2.07524 -0.00017 0.00000 -0.00092 -0.00092 2.07432 R3 2.80452 0.00001 0.00000 0.00151 0.00151 2.80603 R4 2.68777 -0.00038 0.00000 0.00045 0.00045 2.68822 R5 2.07110 -0.00014 0.00000 -0.00039 -0.00039 2.07071 R6 2.80184 -0.00002 0.00000 0.00093 0.00093 2.80277 R7 2.69256 -0.00028 0.00000 -0.00163 -0.00163 2.69093 R8 2.28609 0.00031 0.00000 0.00033 0.00033 2.28642 R9 2.60430 0.00025 0.00000 -0.00067 -0.00067 2.60363 R10 2.28368 0.00015 0.00000 0.00013 0.00013 2.28381 R11 2.60759 0.00013 0.00000 -0.00138 -0.00138 2.60621 R12 2.74552 0.00058 0.00000 0.00026 0.00026 2.74577 R13 2.74759 0.00024 0.00000 -0.00038 -0.00038 2.74721 R14 2.07026 -0.00072 0.00000 -0.00224 -0.00224 2.06802 R15 2.06849 0.00051 0.00000 0.00001 0.00001 2.06851 R16 2.06785 0.00045 0.00000 0.00291 0.00291 2.07076 R17 2.06969 -0.00041 0.00000 -0.00138 -0.00138 2.06831 R18 2.06585 0.00111 0.00000 0.00266 0.00266 2.06850 R19 2.07028 -0.00030 0.00000 0.00053 0.00053 2.07081 R20 2.03472 0.00010 0.00000 0.00000 0.00000 2.03471 R21 2.62279 -0.00011 0.00000 0.00162 0.00162 2.62441 R22 2.03168 0.00012 0.00000 0.00028 0.00028 2.03196 A1 1.47220 0.00018 0.00000 0.00512 0.00512 1.47732 A2 2.31759 -0.00018 0.00000 -0.00515 -0.00516 2.31244 A3 1.30266 -0.00001 0.00000 -0.00059 -0.00060 1.30206 A4 1.95195 -0.00013 0.00000 -0.00210 -0.00209 1.94985 A5 2.12749 0.00011 0.00000 0.00379 0.00379 2.13128 A6 2.13397 0.00004 0.00000 -0.00070 -0.00072 2.13325 A7 2.17679 0.00005 0.00000 0.00081 0.00081 2.17760 A8 1.59847 -0.00022 0.00000 -0.00300 -0.00300 1.59547 A9 1.29553 0.00016 0.00000 0.00100 0.00101 1.29653 A10 1.95857 0.00010 0.00000 -0.00050 -0.00050 1.95807 A11 2.09633 -0.00014 0.00000 -0.00142 -0.00142 2.09490 A12 2.17005 0.00005 0.00000 0.00283 0.00284 2.17288 A13 2.23670 -0.00019 0.00000 -0.00208 -0.00208 2.23462 A14 1.91422 -0.00015 0.00000 -0.00021 -0.00021 1.91401 A15 2.12965 0.00035 0.00000 0.00222 0.00222 2.13186 A16 2.23240 -0.00017 0.00000 -0.00256 -0.00257 2.22983 A17 1.92810 -0.00019 0.00000 0.00014 0.00013 1.92823 A18 2.12268 0.00037 0.00000 0.00240 0.00239 2.12507 A19 2.02631 0.00120 0.00000 0.00557 0.00557 2.03189 A20 2.02679 0.00102 0.00000 0.00391 0.00391 2.03071 A21 1.91371 -0.00206 0.00000 -0.02569 -0.02568 1.88803 A22 1.77556 0.00252 0.00000 0.02202 0.02200 1.79756 A23 1.92401 -0.00006 0.00000 0.00570 0.00563 1.92964 A24 1.96053 -0.00030 0.00000 -0.00319 -0.00312 1.95741 A25 1.92740 0.00027 0.00000 0.00181 0.00177 1.92917 A26 1.95717 -0.00031 0.00000 -0.00013 -0.00025 1.95692 A27 1.79588 -0.00078 0.00000 -0.00988 -0.00989 1.78600 A28 1.87851 0.00209 0.00000 0.00553 0.00553 1.88404 A29 1.93654 -0.00135 0.00000 0.00138 0.00138 1.93791 A30 1.95464 -0.00008 0.00000 0.00109 0.00109 1.95574 A31 1.95634 0.00015 0.00000 0.00033 0.00032 1.95666 A32 1.93595 -0.00002 0.00000 0.00113 0.00112 1.93707 A33 2.20541 0.00000 0.00000 0.00080 0.00080 2.20621 A34 1.80184 0.00008 0.00000 0.00035 0.00036 1.80220 A35 2.27074 -0.00009 0.00000 -0.00135 -0.00135 2.26939 A36 1.80915 -0.00026 0.00000 -0.00056 -0.00057 1.80859 A37 2.20099 0.00007 0.00000 0.00028 0.00028 2.20127 A38 2.26642 0.00019 0.00000 0.00035 0.00035 2.26677 D1 -0.08105 0.00007 0.00000 0.00348 0.00348 -0.07757 D2 -2.15182 0.00009 0.00000 0.00620 0.00621 -2.14561 D3 1.94368 -0.00001 0.00000 0.00240 0.00241 1.94609 D4 1.92076 0.00001 0.00000 0.00390 0.00389 1.92465 D5 -0.15000 0.00003 0.00000 0.00662 0.00661 -0.14339 D6 -2.33769 -0.00006 0.00000 0.00282 0.00282 -2.33487 D7 -2.26790 0.00001 0.00000 0.00127 0.00127 -2.26663 D8 1.94452 0.00004 0.00000 0.00399 0.00399 1.94851 D9 -0.24316 -0.00006 0.00000 0.00019 0.00019 -0.24297 D10 -1.84003 -0.00015 0.00000 -0.06256 -0.06256 -1.90259 D11 1.30519 0.00001 0.00000 -0.05443 -0.05443 1.25075 D12 -0.04082 -0.00012 0.00000 -0.06030 -0.06030 -0.10111 D13 3.10440 0.00003 0.00000 -0.05217 -0.05217 3.05223 D14 2.71423 -0.00002 0.00000 -0.05685 -0.05685 2.65738 D15 -0.42373 0.00013 0.00000 -0.04872 -0.04872 -0.47246 D16 -2.79404 0.00009 0.00000 0.00152 0.00152 -2.79252 D17 0.24687 0.00006 0.00000 -0.00041 -0.00041 0.24646 D18 2.21387 -0.00008 0.00000 -0.00274 -0.00274 2.21112 D19 -1.02841 -0.00011 0.00000 -0.00468 -0.00468 -1.03309 D20 -0.50289 -0.00013 0.00000 -0.00514 -0.00514 -0.50802 D21 2.53802 -0.00016 0.00000 -0.00707 -0.00707 2.53095 D22 1.48281 -0.00004 0.00000 0.00414 0.00415 1.48696 D23 -1.73631 0.00011 0.00000 0.00317 0.00317 -1.73314 D24 -0.76543 -0.00002 0.00000 0.00504 0.00504 -0.76039 D25 2.29864 0.00014 0.00000 0.00407 0.00407 2.30271 D26 2.73801 -0.00001 0.00000 0.00269 0.00269 2.74070 D27 -0.48111 0.00015 0.00000 0.00172 0.00171 -0.47940 D28 0.24736 0.00002 0.00000 -0.00038 -0.00038 0.24697 D29 -2.78058 -0.00007 0.00000 -0.00093 -0.00093 -2.78151 D30 2.36547 0.00015 0.00000 0.00103 0.00102 2.36649 D31 -0.66248 0.00006 0.00000 0.00048 0.00048 -0.66200 D32 -1.16467 0.00020 0.00000 0.00382 0.00382 -1.16085 D33 2.09058 0.00011 0.00000 0.00328 0.00328 2.09385 D34 3.11481 -0.00022 0.00000 -0.03256 -0.03256 3.08225 D35 -0.09868 -0.00010 0.00000 -0.03368 -0.03368 -0.13236 D36 3.13678 0.00017 0.00000 0.02313 0.02312 -3.12329 D37 -0.00146 0.00032 0.00000 0.03068 0.03069 0.02923 D38 1.23301 -0.00048 0.00000 0.08693 0.08703 1.32004 D39 -2.97166 -0.00041 0.00000 0.08359 0.08343 -2.88823 D40 -0.89248 0.00056 0.00000 0.09781 0.09788 -0.79461 D41 2.90204 -0.00057 0.00000 -0.25890 -0.25888 2.64316 D42 -1.31438 -0.00014 0.00000 -0.26007 -0.26008 -1.57446 D43 0.80672 0.00036 0.00000 -0.25427 -0.25427 0.55245 D44 -0.36759 -0.00004 0.00000 0.00047 0.00047 -0.36712 D45 2.65437 0.00004 0.00000 0.00103 0.00103 2.65540 D46 2.66798 -0.00006 0.00000 -0.00138 -0.00138 2.66660 D47 -0.59325 0.00002 0.00000 -0.00082 -0.00082 -0.59407 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.537239 0.001800 NO RMS Displacement 0.104458 0.001200 NO Predicted change in Energy=-1.645964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029554 -0.768430 0.105384 2 6 0 0.989175 -0.997756 -0.470689 3 1 0 -0.735170 -1.345889 0.991266 4 1 0 1.763995 -1.471490 0.142458 5 6 0 1.168158 0.471696 -0.562570 6 6 0 -1.839783 0.421485 0.469420 7 8 0 1.445167 1.245877 0.325019 8 8 0 -2.256310 0.727122 1.561965 9 8 0 -2.098598 1.188909 -0.646879 10 8 0 1.069244 0.869458 -1.877972 11 6 0 -2.866579 2.403587 -0.432464 12 1 0 -2.207326 3.148112 0.024339 13 1 0 -3.168400 2.686052 -1.446013 14 1 0 -3.728412 2.204840 0.214468 15 6 0 1.146784 2.299594 -2.127223 16 1 0 1.566714 2.338382 -3.137216 17 1 0 0.130455 2.704264 -2.088829 18 1 0 1.793436 2.792398 -1.392504 19 6 0 -1.070843 -1.345613 -1.194150 20 1 0 -1.906832 -1.333268 -1.872605 21 6 0 0.234110 -1.777438 -1.392470 22 1 0 0.609040 -2.584147 -1.996495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111804 0.000000 3 H 1.097683 2.287329 0.000000 4 H 2.880899 1.095772 2.642362 0.000000 5 C 2.610366 1.483161 3.056252 2.151292 0.000000 6 C 1.484888 3.301675 2.148512 4.083806 3.180445 7 O 3.198424 2.423834 3.451812 2.742091 1.209920 8 O 2.421412 4.200007 2.633807 4.797056 4.038053 9 O 2.353706 3.787729 3.311745 4.756090 3.345623 10 O 3.319839 2.339518 4.049222 3.169361 1.377781 11 C 3.704813 5.141735 4.541859 6.065391 4.475291 12 H 4.090601 5.258412 4.826825 6.093116 4.347592 13 H 4.349131 5.639781 5.302592 6.643561 4.948694 14 H 4.016973 5.742969 4.708566 6.609623 5.252044 15 C 4.374214 3.693435 5.153277 4.444487 2.406201 16 H 5.187229 4.309726 5.993070 5.030934 3.205022 17 H 4.268465 4.130463 5.161398 5.008393 2.896662 18 H 4.784605 3.982694 5.403853 4.531856 2.542720 19 C 1.422544 2.210899 2.211045 3.136665 2.952054 20 H 2.236314 3.234934 3.094303 4.189815 3.798637 21 C 2.204202 1.423976 2.609202 2.188642 2.572893 22 H 3.224858 2.233657 3.502413 2.673396 3.421539 6 7 8 9 10 6 C 0.000000 7 O 3.389892 0.000000 8 O 1.208538 3.937013 0.000000 9 O 1.379148 3.675065 2.262104 0.000000 10 O 3.764753 2.266314 4.786725 3.413628 0.000000 11 C 2.407579 4.528270 2.675950 1.453001 4.464723 12 H 2.787056 4.129118 2.868429 2.073845 4.421194 13 H 3.249980 5.147393 3.703679 2.006122 4.630791 14 H 2.610034 5.262865 2.483240 2.104835 5.401764 15 C 4.380574 2.685673 5.259641 3.735979 1.453763 16 H 5.318510 3.632549 6.268491 4.577945 1.997726 17 H 3.954434 3.111594 4.788949 3.056827 2.071786 18 H 4.721046 2.337286 5.421688 4.274934 2.111358 19 C 2.545853 3.918418 3.646606 2.789191 3.155015 20 H 2.927240 4.766282 4.020400 2.810792 3.702575 21 C 3.550060 3.681965 4.604747 3.846641 2.817662 22 H 4.594703 4.556054 5.642461 4.836188 3.486148 11 12 13 14 15 11 C 0.000000 12 H 1.094349 0.000000 13 H 1.094606 1.816341 0.000000 14 H 1.095800 1.799892 1.817243 0.000000 15 C 4.357764 4.074218 4.385682 5.409254 0.000000 16 H 5.193652 4.989436 5.040074 6.268172 1.094501 17 H 3.437464 3.182404 3.360950 4.521664 1.094603 18 H 4.773740 4.259117 4.963264 5.780864 1.095823 19 C 4.226267 4.792689 4.551648 4.653235 4.367610 20 H 4.118156 4.875598 4.234202 4.493577 4.752587 21 C 5.293095 5.677059 5.612724 5.843147 4.242054 22 H 6.277230 6.698842 6.507463 6.829073 4.914996 16 17 18 19 20 16 H 0.000000 17 H 1.815441 0.000000 18 H 1.817018 1.805033 0.000000 19 C 4.929912 4.317993 5.036524 0.000000 20 H 5.210161 4.527577 5.562698 1.076723 0.000000 21 C 4.664756 4.536662 4.828551 1.388778 2.238627 22 H 5.142925 5.310825 5.538488 2.236007 2.812412 21 22 21 C 0.000000 22 H 1.075267 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.442397 1.475473 0.141819 2 6 0 -1.634996 1.217585 0.420479 3 1 0 0.359248 2.196269 0.965498 4 1 0 -2.222693 1.692433 1.214108 5 6 0 -1.461167 -0.237886 0.646656 6 6 0 1.599794 0.563372 0.324566 7 8 0 -1.189720 -0.804429 1.680703 8 8 0 2.450484 0.609791 1.181732 9 8 0 1.614065 -0.401484 -0.660777 10 8 0 -1.755777 -0.925342 -0.510447 11 6 0 2.684895 -1.381100 -0.590869 12 1 0 2.448355 -2.088873 0.209573 13 1 0 2.653991 -1.850432 -1.579269 14 1 0 3.644684 -0.888952 -0.397551 15 6 0 -1.558673 -2.365207 -0.473522 16 1 0 -2.295880 -2.720737 -1.200197 17 1 0 -0.532759 -2.573528 -0.793304 18 1 0 -1.744938 -2.762063 0.530788 19 6 0 -0.142106 1.713311 -1.133101 20 1 0 0.360905 1.673090 -2.084255 21 6 0 -1.492090 1.860275 -0.842151 22 1 0 -2.251657 2.419566 -1.358339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866349 0.8143462 0.6452220 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1253541001 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.004797 -0.005178 -0.008984 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148342024926 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9963 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 0.000877922 -0.000041631 -0.001031761 2 6 -0.000281875 0.000666409 0.000647558 3 1 -0.000042588 -0.000090450 -0.000117085 4 1 0.000082039 -0.000104071 -0.000084273 5 6 -0.000315983 -0.001219961 -0.000489008 6 6 -0.000461807 -0.000110316 0.000000838 7 8 -0.000036120 0.000142075 0.000662740 8 8 0.000117550 0.000074241 0.000093478 9 8 -0.000103579 -0.000652391 -0.000381085 10 8 -0.001254830 0.000300962 0.001434116 11 6 0.000225850 0.000358711 0.000287410 12 1 -0.000079364 0.000572975 0.000148603 13 1 0.000091217 -0.000351297 0.000151622 14 1 0.000009520 -0.000129872 -0.000193658 15 6 0.000914029 -0.000267125 -0.001604085 16 1 0.000111304 0.001294277 -0.000421584 17 1 -0.000073514 -0.001074012 0.000320157 18 1 0.000383973 0.000410056 0.000032325 19 6 0.000916424 0.000313121 0.000502392 20 1 -0.000041905 -0.000068830 0.000015491 21 6 -0.001039279 0.000018052 0.000023723 22 1 0.000001015 -0.000040924 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604085 RMS 0.000546396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286839 RMS 0.000452739 Search for a saddle point. Step number 38 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06198 0.00003 0.00119 0.00226 0.00330 Eigenvalues --- 0.00986 0.01192 0.01406 0.01552 0.01627 Eigenvalues --- 0.02100 0.02621 0.03009 0.03605 0.03661 Eigenvalues --- 0.03807 0.04281 0.04711 0.05678 0.06007 Eigenvalues --- 0.06018 0.06043 0.06049 0.08212 0.08311 Eigenvalues --- 0.08376 0.11244 0.11405 0.12494 0.13158 Eigenvalues --- 0.13471 0.14301 0.14510 0.14879 0.15294 Eigenvalues --- 0.16180 0.17073 0.21377 0.21684 0.24015 Eigenvalues --- 0.24359 0.25885 0.25938 0.26097 0.26330 Eigenvalues --- 0.26387 0.27260 0.27684 0.27708 0.29248 Eigenvalues --- 0.33364 0.35860 0.36998 0.38258 0.40152 Eigenvalues --- 0.50236 0.50729 0.61007 0.91999 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64574 0.27396 0.24351 0.24173 0.21337 D30 A7 A2 A3 D21 1 0.16261 0.15582 0.14314 -0.13513 0.13432 RFO step: Lambda0=1.882206455D-06 Lambda=-2.04013433D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07701101 RMS(Int)= 0.00655754 Iteration 2 RMS(Cart)= 0.00709371 RMS(Int)= 0.00003619 Iteration 3 RMS(Cart)= 0.00005608 RMS(Int)= 0.00000597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99073 -0.00073 0.00000 -0.00191 -0.00191 3.98882 R2 2.07432 -0.00006 0.00000 0.00014 0.00014 2.07446 R3 2.80603 -0.00005 0.00000 -0.00025 -0.00025 2.80578 R4 2.68822 -0.00069 0.00000 -0.00206 -0.00206 2.68616 R5 2.07071 0.00006 0.00000 0.00030 0.00030 2.07101 R6 2.80277 -0.00044 0.00000 -0.00079 -0.00079 2.80198 R7 2.69093 0.00017 0.00000 0.00023 0.00023 2.69115 R8 2.28642 0.00057 0.00000 0.00004 0.00004 2.28646 R9 2.60363 0.00041 0.00000 0.00003 0.00003 2.60366 R10 2.28381 0.00006 0.00000 0.00001 0.00001 2.28381 R11 2.60621 -0.00015 0.00000 0.00011 0.00011 2.60632 R12 2.74577 0.00030 0.00000 0.00028 0.00028 2.74606 R13 2.74721 0.00072 0.00000 0.00017 0.00017 2.74739 R14 2.06802 0.00040 0.00000 0.00124 0.00124 2.06926 R15 2.06851 -0.00026 0.00000 -0.00013 -0.00013 2.06837 R16 2.07076 -0.00010 0.00000 -0.00105 -0.00105 2.06971 R17 2.06831 0.00048 0.00000 0.00033 0.00033 2.06863 R18 2.06850 -0.00032 0.00000 0.00003 0.00003 2.06853 R19 2.07081 0.00043 0.00000 -0.00040 -0.00040 2.07041 R20 2.03471 0.00002 0.00000 0.00041 0.00041 2.03513 R21 2.62441 -0.00084 0.00000 -0.00050 -0.00050 2.62391 R22 2.03196 0.00003 0.00000 -0.00001 -0.00001 2.03195 A1 1.47732 -0.00005 0.00000 -0.00236 -0.00236 1.47495 A2 2.31244 0.00006 0.00000 0.00289 0.00289 2.31533 A3 1.30206 0.00008 0.00000 0.00020 0.00020 1.30226 A4 1.94985 0.00006 0.00000 0.00001 0.00001 1.94987 A5 2.13128 -0.00003 0.00000 -0.00054 -0.00054 2.13074 A6 2.13325 -0.00007 0.00000 0.00019 0.00019 2.13344 A7 2.17760 0.00011 0.00000 0.00150 0.00150 2.17910 A8 1.59547 0.00003 0.00000 0.00041 0.00041 1.59588 A9 1.29653 -0.00018 0.00000 -0.00017 -0.00017 1.29636 A10 1.95807 0.00005 0.00000 -0.00031 -0.00031 1.95777 A11 2.09490 0.00004 0.00000 -0.00088 -0.00088 2.09403 A12 2.17288 -0.00009 0.00000 0.00066 0.00066 2.17354 A13 2.23462 -0.00029 0.00000 -0.00021 -0.00021 2.23441 A14 1.91401 -0.00020 0.00000 0.00047 0.00047 1.91447 A15 2.13186 0.00049 0.00000 -0.00009 -0.00010 2.13177 A16 2.22983 0.00011 0.00000 0.00119 0.00119 2.23102 A17 1.92823 -0.00027 0.00000 -0.00112 -0.00112 1.92711 A18 2.12507 0.00017 0.00000 -0.00004 -0.00004 2.12502 A19 2.03189 -0.00007 0.00000 -0.00018 -0.00018 2.03170 A20 2.03071 0.00215 0.00000 0.00162 0.00162 2.03232 A21 1.88803 0.00090 0.00000 0.01244 0.01245 1.90047 A22 1.79756 -0.00058 0.00000 -0.00430 -0.00432 1.79324 A23 1.92964 -0.00027 0.00000 -0.00826 -0.00827 1.92137 A24 1.95741 0.00001 0.00000 0.00026 0.00025 1.95766 A25 1.92917 -0.00002 0.00000 0.00049 0.00050 1.92967 A26 1.95692 -0.00005 0.00000 -0.00062 -0.00065 1.95627 A27 1.78600 0.00229 0.00000 0.00624 0.00623 1.79223 A28 1.88404 -0.00214 0.00000 0.00341 0.00340 1.88745 A29 1.93791 0.00045 0.00000 -0.00745 -0.00745 1.93046 A30 1.95574 -0.00013 0.00000 -0.00048 -0.00050 1.95524 A31 1.95666 -0.00062 0.00000 -0.00115 -0.00115 1.95551 A32 1.93707 0.00023 0.00000 -0.00017 -0.00017 1.93690 A33 2.20621 -0.00008 0.00000 -0.00006 -0.00006 2.20614 A34 1.80220 0.00015 0.00000 0.00012 0.00012 1.80232 A35 2.26939 -0.00006 0.00000 0.00016 0.00016 2.26955 A36 1.80859 -0.00007 0.00000 -0.00098 -0.00098 1.80761 A37 2.20127 0.00003 0.00000 0.00029 0.00029 2.20156 A38 2.26677 0.00004 0.00000 0.00069 0.00069 2.26746 D1 -0.07757 0.00003 0.00000 0.00005 0.00005 -0.07751 D2 -2.14561 -0.00010 0.00000 -0.00049 -0.00049 -2.14611 D3 1.94609 -0.00003 0.00000 -0.00108 -0.00108 1.94501 D4 1.92465 0.00008 0.00000 -0.00130 -0.00130 1.92336 D5 -0.14339 -0.00005 0.00000 -0.00184 -0.00184 -0.14523 D6 -2.33487 0.00002 0.00000 -0.00243 -0.00243 -2.33730 D7 -2.26663 0.00007 0.00000 -0.00026 -0.00026 -2.26689 D8 1.94851 -0.00006 0.00000 -0.00080 -0.00080 1.94771 D9 -0.24297 0.00001 0.00000 -0.00139 -0.00139 -0.24436 D10 -1.90259 0.00011 0.00000 0.04039 0.04039 -1.86220 D11 1.25075 0.00001 0.00000 0.03747 0.03747 1.28822 D12 -0.10111 0.00013 0.00000 0.03867 0.03868 -0.06244 D13 3.05223 0.00004 0.00000 0.03575 0.03575 3.08799 D14 2.65738 0.00000 0.00000 0.03764 0.03764 2.69502 D15 -0.47246 -0.00009 0.00000 0.03472 0.03471 -0.43774 D16 -2.79252 -0.00002 0.00000 -0.00063 -0.00063 -2.79315 D17 0.24646 0.00008 0.00000 0.00148 0.00148 0.24793 D18 2.21112 -0.00003 0.00000 0.00198 0.00198 2.21310 D19 -1.03309 0.00007 0.00000 0.00408 0.00408 -1.02900 D20 -0.50802 0.00009 0.00000 0.00298 0.00298 -0.50504 D21 2.53095 0.00020 0.00000 0.00509 0.00509 2.53604 D22 1.48696 0.00012 0.00000 0.00574 0.00574 1.49270 D23 -1.73314 0.00018 0.00000 0.00815 0.00815 -1.72498 D24 -0.76039 -0.00004 0.00000 0.00392 0.00392 -0.75647 D25 2.30271 0.00002 0.00000 0.00633 0.00633 2.30904 D26 2.74070 -0.00006 0.00000 0.00570 0.00570 2.74640 D27 -0.47940 -0.00001 0.00000 0.00811 0.00811 -0.47129 D28 0.24697 0.00001 0.00000 0.00122 0.00122 0.24820 D29 -2.78151 0.00000 0.00000 0.00119 0.00118 -2.78033 D30 2.36649 0.00004 0.00000 0.00286 0.00286 2.36935 D31 -0.66200 0.00004 0.00000 0.00282 0.00282 -0.65918 D32 -1.16085 0.00007 0.00000 0.00109 0.00109 -1.15976 D33 2.09385 0.00006 0.00000 0.00105 0.00105 2.09490 D34 3.08225 0.00032 0.00000 0.02282 0.02282 3.10507 D35 -0.13236 0.00034 0.00000 0.02506 0.02506 -0.10731 D36 -3.12329 0.00006 0.00000 -0.00985 -0.00985 -3.13314 D37 0.02923 -0.00003 0.00000 -0.01257 -0.01257 0.01666 D38 1.32004 0.00008 0.00000 -0.11832 -0.11833 1.20171 D39 -2.88823 0.00021 0.00000 -0.11466 -0.11468 -3.00291 D40 -0.79461 -0.00031 0.00000 -0.12180 -0.12177 -0.91638 D41 2.64316 0.00049 0.00000 0.18212 0.18211 2.82526 D42 -1.57446 0.00055 0.00000 0.18605 0.18606 -1.38840 D43 0.55245 -0.00029 0.00000 0.18344 0.18345 0.73590 D44 -0.36712 -0.00004 0.00000 -0.00197 -0.00197 -0.36909 D45 2.65540 -0.00003 0.00000 -0.00197 -0.00197 2.65343 D46 2.66660 0.00008 0.00000 0.00022 0.00022 2.66682 D47 -0.59407 0.00008 0.00000 0.00022 0.00022 -0.59385 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.374841 0.001800 NO RMS Displacement 0.078563 0.001200 NO Predicted change in Energy=-1.167763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027939 -0.757322 0.106193 2 6 0 0.989888 -0.996034 -0.465514 3 1 0 -0.735603 -1.336283 0.991868 4 1 0 1.762456 -1.473180 0.148113 5 6 0 1.176259 0.472039 -0.557984 6 6 0 -1.836296 0.433617 0.470501 7 8 0 1.460674 1.244517 0.328779 8 8 0 -2.223134 0.759323 1.568156 9 8 0 -2.130400 1.177476 -0.653058 10 8 0 1.071592 0.871420 -1.872465 11 6 0 -2.911752 2.384504 -0.442771 12 1 0 -2.298957 3.113908 0.097122 13 1 0 -3.135369 2.708396 -1.464092 14 1 0 -3.819804 2.150917 0.123298 15 6 0 1.184666 2.298435 -2.126503 16 1 0 1.406651 2.335074 -3.197807 17 1 0 0.222494 2.763952 -1.890471 18 1 0 1.989557 2.734663 -1.524652 19 6 0 -1.069556 -1.333584 -1.192547 20 1 0 -1.904592 -1.317475 -1.872445 21 6 0 0.232892 -1.773426 -1.387830 22 1 0 0.604744 -2.583191 -1.989651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110795 0.000000 3 H 1.097760 2.284086 0.000000 4 H 2.881060 1.095932 2.640258 0.000000 5 C 2.609779 1.482742 3.054060 2.150831 0.000000 6 C 1.484756 3.302627 2.148463 4.085440 3.183511 7 O 3.201578 2.423347 3.453093 2.740363 1.209943 8 O 2.421992 4.188150 2.633709 4.783881 4.019810 9 O 2.352728 3.807297 3.312133 4.777256 3.382406 10 O 3.312992 2.339566 4.042809 3.171305 1.377796 11 C 3.704213 5.162495 4.542915 6.089260 4.514713 12 H 4.074554 5.293835 4.800921 6.126912 4.414268 13 H 4.349513 5.633622 5.305661 6.638785 4.940896 14 H 4.031459 5.777815 4.735744 6.655548 5.314454 15 C 4.383857 3.694638 5.159734 4.442162 2.407498 16 H 5.138730 4.328440 5.968374 5.081788 3.239235 17 H 4.236700 4.093519 5.102721 4.947787 2.817456 18 H 4.894782 4.004898 5.507447 4.533835 2.591403 19 C 1.421455 2.209938 2.209796 3.136423 2.950700 20 H 2.235464 3.234315 3.093732 4.189766 3.797606 21 C 2.203240 1.424096 2.606154 2.188341 2.573072 22 H 3.223664 2.233920 3.498681 2.672538 3.422095 6 7 8 9 10 6 C 0.000000 7 O 3.398184 0.000000 8 O 1.208542 3.916875 0.000000 9 O 1.379206 3.723481 2.262133 0.000000 10 O 3.759917 2.266288 4.765045 3.439967 0.000000 11 C 2.407620 4.583991 2.675675 1.453152 4.494495 12 H 2.745438 4.205129 2.777366 2.083495 4.502069 13 H 3.256511 5.145963 3.718278 2.002862 4.608662 14 H 2.646502 5.361645 2.563885 2.098667 5.435618 15 C 4.398658 2.686137 5.256660 3.797006 1.453855 16 H 5.252497 3.691753 6.194573 4.508493 2.002768 17 H 3.904264 2.960886 4.686336 3.095838 2.074360 18 H 4.890051 2.436279 5.586966 4.489828 2.106017 19 C 2.544920 3.919580 3.651367 2.778823 3.147832 20 H 2.925813 4.768040 4.031414 2.786157 3.694446 21 C 3.550489 3.682687 4.602688 3.851345 2.816647 22 H 4.594797 4.556214 5.641568 4.838400 3.487982 11 12 13 14 15 11 C 0.000000 12 H 1.095003 0.000000 13 H 1.094536 1.816979 0.000000 14 H 1.095242 1.800281 1.816327 0.000000 15 C 4.429786 4.212498 4.389710 5.488906 0.000000 16 H 5.122624 5.019429 4.875969 6.195118 1.094674 17 H 3.473229 3.229662 3.385281 4.557550 1.094619 18 H 5.031492 4.600580 5.125351 6.066727 1.095613 19 C 4.216637 4.791122 4.547408 4.630017 4.375541 20 H 4.094263 4.865375 4.229562 4.436302 4.762653 21 C 5.298142 5.700998 5.606935 5.840234 4.246359 22 H 6.279856 6.726295 6.501196 6.815642 4.917857 16 17 18 19 20 16 H 0.000000 17 H 1.815293 0.000000 18 H 1.816287 1.804769 0.000000 19 C 4.859189 4.352735 5.100892 0.000000 20 H 5.105098 4.602485 5.630735 1.076943 0.000000 21 C 4.640420 4.565146 4.840192 1.388513 2.238656 22 H 5.127575 5.361707 5.514844 2.236108 2.812924 21 22 21 C 0.000000 22 H 1.075259 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.450354 1.465155 0.148726 2 6 0 -1.630517 1.227085 0.410933 3 1 0 0.364890 2.186889 0.971448 4 1 0 -2.221462 1.707380 1.199076 5 6 0 -1.472879 -0.229551 0.638719 6 6 0 1.600370 0.546001 0.341391 7 8 0 -1.220583 -0.798643 1.676237 8 8 0 2.423776 0.564330 1.225835 9 8 0 1.641991 -0.391016 -0.669785 10 8 0 -1.754776 -0.914319 -0.523154 11 6 0 2.716122 -1.367409 -0.602322 12 1 0 2.537270 -2.032959 0.248610 13 1 0 2.628510 -1.889369 -1.560387 14 1 0 3.680498 -0.859036 -0.497007 15 6 0 -1.599413 -2.359115 -0.477074 16 1 0 -2.176374 -2.690805 -1.346217 17 1 0 -0.534422 -2.590815 -0.578568 18 1 0 -2.000507 -2.760382 0.460196 19 6 0 -0.121036 1.706993 -1.130165 20 1 0 0.389602 1.661593 -2.077262 21 6 0 -1.471396 1.868869 -0.850353 22 1 0 -2.220907 2.436512 -1.372077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1879950 0.8058009 0.6437019 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7462606715 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001941 0.004168 0.002792 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148443397267 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9963 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 0.000296370 0.000068659 -0.000156617 2 6 -0.000060096 0.000104321 0.000176037 3 1 -0.000036673 -0.000013383 0.000007999 4 1 0.000035197 -0.000043181 -0.000035231 5 6 -0.000163512 -0.000124569 -0.000108056 6 6 -0.000214987 0.000162095 0.000184752 7 8 0.000051199 0.000060167 0.000095431 8 8 0.000055278 -0.000006818 -0.000136828 9 8 0.000031592 -0.000217697 -0.000338883 10 8 -0.000097322 0.000012385 0.000062419 11 6 0.000068865 0.000092860 0.000344670 12 1 -0.000082336 0.000059870 0.000007755 13 1 0.000078711 -0.000169425 0.000045434 14 1 0.000026189 0.000026927 -0.000057003 15 6 0.000083349 -0.000011593 -0.000061188 16 1 -0.000017194 0.000052951 -0.000019411 17 1 -0.000010357 -0.000179872 0.000012974 18 1 0.000059945 0.000112160 0.000010717 19 6 0.000245057 -0.000107001 -0.000081691 20 1 -0.000003285 0.000009314 -0.000010857 21 6 -0.000336049 0.000127561 0.000041691 22 1 -0.000009942 -0.000015728 0.000015885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344670 RMS 0.000123112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475311 RMS 0.000088571 Search for a saddle point. Step number 39 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06188 0.00026 0.00121 0.00205 0.00327 Eigenvalues --- 0.00985 0.01192 0.01405 0.01556 0.01619 Eigenvalues --- 0.02097 0.02616 0.03006 0.03605 0.03660 Eigenvalues --- 0.03810 0.04280 0.04708 0.05679 0.06008 Eigenvalues --- 0.06018 0.06043 0.06051 0.08214 0.08314 Eigenvalues --- 0.08375 0.11247 0.11405 0.12495 0.13158 Eigenvalues --- 0.13470 0.14320 0.14509 0.14902 0.15375 Eigenvalues --- 0.16181 0.17073 0.21401 0.21682 0.24014 Eigenvalues --- 0.24359 0.25888 0.25943 0.26112 0.26332 Eigenvalues --- 0.26391 0.27260 0.27684 0.27708 0.29247 Eigenvalues --- 0.33365 0.35860 0.36998 0.38257 0.40151 Eigenvalues --- 0.50248 0.50729 0.61000 0.92005 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64552 0.27425 0.24362 0.24172 0.21331 D30 A7 A2 A3 D21 1 0.16279 0.15603 0.14333 -0.13519 0.13450 RFO step: Lambda0=2.056222571D-07 Lambda=-6.44915646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00961451 RMS(Int)= 0.00007237 Iteration 2 RMS(Cart)= 0.00007846 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98882 -0.00022 0.00000 -0.00065 -0.00065 3.98817 R2 2.07446 0.00000 0.00000 0.00008 0.00008 2.07455 R3 2.80578 -0.00001 0.00000 -0.00009 -0.00009 2.80569 R4 2.68616 0.00001 0.00000 0.00050 0.00050 2.68666 R5 2.07101 0.00002 0.00000 -0.00001 -0.00001 2.07100 R6 2.80198 -0.00009 0.00000 -0.00012 -0.00012 2.80186 R7 2.69115 0.00004 0.00000 0.00024 0.00024 2.69139 R8 2.28646 0.00012 0.00000 0.00007 0.00007 2.28653 R9 2.60366 -0.00001 0.00000 0.00012 0.00012 2.60377 R10 2.28381 -0.00014 0.00000 -0.00015 -0.00015 2.28366 R11 2.60632 -0.00014 0.00000 0.00016 0.00016 2.60649 R12 2.74606 0.00001 0.00000 0.00053 0.00053 2.74659 R13 2.74739 -0.00001 0.00000 -0.00007 -0.00007 2.74732 R14 2.06926 0.00000 0.00000 -0.00011 -0.00011 2.06915 R15 2.06837 -0.00011 0.00000 -0.00026 -0.00026 2.06812 R16 2.06971 -0.00006 0.00000 -0.00045 -0.00045 2.06925 R17 2.06863 0.00002 0.00000 0.00003 0.00003 2.06866 R18 2.06853 -0.00006 0.00000 -0.00007 -0.00007 2.06846 R19 2.07041 0.00009 0.00000 0.00008 0.00008 2.07049 R20 2.03513 0.00001 0.00000 0.00000 0.00000 2.03513 R21 2.62391 -0.00028 0.00000 -0.00042 -0.00042 2.62349 R22 2.03195 0.00000 0.00000 0.00003 0.00003 2.03198 A1 1.47495 0.00002 0.00000 0.00012 0.00012 1.47508 A2 2.31533 -0.00001 0.00000 0.00026 0.00026 2.31559 A3 1.30226 0.00001 0.00000 0.00035 0.00035 1.30260 A4 1.94987 -0.00001 0.00000 -0.00024 -0.00024 1.94962 A5 2.13074 0.00000 0.00000 -0.00003 -0.00003 2.13070 A6 2.13344 0.00000 0.00000 -0.00003 -0.00003 2.13341 A7 2.17910 0.00004 0.00000 0.00116 0.00116 2.18026 A8 1.59588 -0.00006 0.00000 -0.00137 -0.00137 1.59451 A9 1.29636 -0.00003 0.00000 -0.00022 -0.00022 1.29615 A10 1.95777 0.00007 0.00000 0.00077 0.00077 1.95853 A11 2.09403 0.00001 0.00000 0.00012 0.00012 2.09415 A12 2.17354 -0.00008 0.00000 -0.00083 -0.00083 2.17271 A13 2.23441 0.00002 0.00000 0.00006 0.00006 2.23447 A14 1.91447 -0.00008 0.00000 0.00014 0.00014 1.91461 A15 2.13177 0.00006 0.00000 -0.00019 -0.00019 2.13158 A16 2.23102 0.00005 0.00000 0.00032 0.00031 2.23133 A17 1.92711 -0.00004 0.00000 -0.00006 -0.00006 1.92705 A18 2.12502 -0.00001 0.00000 -0.00024 -0.00024 2.12478 A19 2.03170 -0.00048 0.00000 -0.00248 -0.00248 2.02922 A20 2.03232 0.00011 0.00000 -0.00025 -0.00025 2.03207 A21 1.90047 0.00021 0.00000 0.00307 0.00307 1.90354 A22 1.79324 -0.00030 0.00000 -0.00223 -0.00223 1.79101 A23 1.92137 0.00004 0.00000 -0.00122 -0.00122 1.92015 A24 1.95766 0.00004 0.00000 0.00051 0.00051 1.95817 A25 1.92967 -0.00002 0.00000 -0.00002 -0.00002 1.92964 A26 1.95627 0.00002 0.00000 -0.00015 -0.00016 1.95611 A27 1.79223 0.00010 0.00000 -0.00094 -0.00094 1.79129 A28 1.88745 -0.00032 0.00000 -0.00003 -0.00003 1.88742 A29 1.93046 0.00019 0.00000 0.00050 0.00050 1.93095 A30 1.95524 0.00001 0.00000 -0.00014 -0.00014 1.95510 A31 1.95551 -0.00003 0.00000 0.00028 0.00028 1.95579 A32 1.93690 0.00005 0.00000 0.00025 0.00025 1.93715 A33 2.20614 0.00000 0.00000 0.00003 0.00003 2.20618 A34 1.80232 -0.00001 0.00000 -0.00063 -0.00063 1.80169 A35 2.26955 0.00000 0.00000 0.00056 0.00056 2.27011 A36 1.80761 0.00003 0.00000 0.00041 0.00041 1.80802 A37 2.20156 -0.00001 0.00000 -0.00020 -0.00020 2.20136 A38 2.26746 -0.00001 0.00000 -0.00019 -0.00019 2.26728 D1 -0.07751 0.00001 0.00000 -0.00033 -0.00033 -0.07785 D2 -2.14611 -0.00005 0.00000 -0.00069 -0.00069 -2.14679 D3 1.94501 0.00001 0.00000 -0.00029 -0.00029 1.94472 D4 1.92336 0.00001 0.00000 -0.00047 -0.00047 1.92289 D5 -0.14523 -0.00005 0.00000 -0.00082 -0.00082 -0.14606 D6 -2.33730 0.00001 0.00000 -0.00043 -0.00043 -2.33773 D7 -2.26689 0.00002 0.00000 -0.00014 -0.00014 -2.26703 D8 1.94771 -0.00004 0.00000 -0.00049 -0.00049 1.94722 D9 -0.24436 0.00002 0.00000 -0.00010 -0.00010 -0.24446 D10 -1.86220 0.00002 0.00000 0.01187 0.01187 -1.85033 D11 1.28822 -0.00002 0.00000 0.01045 0.01045 1.29867 D12 -0.06244 0.00003 0.00000 0.01196 0.01196 -0.05047 D13 3.08799 -0.00001 0.00000 0.01055 0.01055 3.09853 D14 2.69502 0.00001 0.00000 0.01115 0.01115 2.70616 D15 -0.43774 -0.00003 0.00000 0.00973 0.00973 -0.42802 D16 -2.79315 0.00002 0.00000 0.00035 0.00035 -2.79280 D17 0.24793 0.00001 0.00000 0.00011 0.00011 0.24804 D18 2.21310 -0.00001 0.00000 -0.00008 -0.00008 2.21302 D19 -1.02900 -0.00002 0.00000 -0.00032 -0.00032 -1.02932 D20 -0.50504 0.00002 0.00000 0.00087 0.00087 -0.50418 D21 2.53604 0.00000 0.00000 0.00063 0.00063 2.53666 D22 1.49270 0.00003 0.00000 0.00405 0.00405 1.49675 D23 -1.72498 0.00005 0.00000 0.00410 0.00409 -1.72089 D24 -0.75647 -0.00001 0.00000 0.00320 0.00320 -0.75327 D25 2.30904 0.00001 0.00000 0.00324 0.00324 2.31228 D26 2.74640 -0.00003 0.00000 0.00296 0.00297 2.74936 D27 -0.47129 -0.00001 0.00000 0.00301 0.00301 -0.46827 D28 0.24820 0.00001 0.00000 0.00024 0.00024 0.24844 D29 -2.78033 0.00000 0.00000 0.00002 0.00002 -2.78030 D30 2.36935 0.00004 0.00000 0.00147 0.00147 2.37081 D31 -0.65918 0.00003 0.00000 0.00125 0.00125 -0.65793 D32 -1.15976 0.00007 0.00000 0.00181 0.00181 -1.15794 D33 2.09490 0.00006 0.00000 0.00160 0.00160 2.09650 D34 3.10507 -0.00007 0.00000 -0.00512 -0.00512 3.09995 D35 -0.10731 -0.00006 0.00000 -0.00506 -0.00506 -0.11237 D36 -3.13314 0.00006 0.00000 0.00158 0.00158 -3.13156 D37 0.01666 0.00002 0.00000 0.00026 0.00026 0.01692 D38 1.20171 0.00003 0.00000 -0.02829 -0.02829 1.17342 D39 -3.00291 0.00003 0.00000 -0.02748 -0.02748 -3.03039 D40 -0.91638 -0.00010 0.00000 -0.02945 -0.02945 -0.94582 D41 2.82526 0.00008 0.00000 0.01529 0.01529 2.84055 D42 -1.38840 0.00000 0.00000 0.01466 0.01466 -1.37374 D43 0.73590 -0.00004 0.00000 0.01526 0.01526 0.75116 D44 -0.36909 0.00001 0.00000 -0.00015 -0.00015 -0.36923 D45 2.65343 0.00003 0.00000 0.00008 0.00008 2.65351 D46 2.66682 0.00000 0.00000 -0.00045 -0.00045 2.66638 D47 -0.59385 0.00001 0.00000 -0.00022 -0.00022 -0.59407 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.043334 0.001800 NO RMS Displacement 0.009614 0.001200 NO Predicted change in Energy=-3.134631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026003 -0.754727 0.104953 2 6 0 0.991693 -0.998362 -0.463856 3 1 0 -0.736417 -1.334338 0.991162 4 1 0 1.763169 -1.476861 0.150084 5 6 0 1.179549 0.469440 -0.556618 6 6 0 -1.832206 0.437925 0.468237 7 8 0 1.467319 1.241525 0.329457 8 8 0 -2.210518 0.770612 1.566681 9 8 0 -2.134365 1.175413 -0.657489 10 8 0 1.071721 0.869346 -1.870748 11 6 0 -2.913157 2.384007 -0.444755 12 1 0 -2.307392 3.106446 0.112056 13 1 0 -3.119920 2.718058 -1.466209 14 1 0 -3.830402 2.147036 0.104369 15 6 0 1.179265 2.296965 -2.123587 16 1 0 1.383720 2.335031 -3.198340 17 1 0 0.220426 2.760893 -1.871572 18 1 0 1.993325 2.733251 -1.534161 19 6 0 -1.067732 -1.331344 -1.193915 20 1 0 -1.901895 -1.313072 -1.874830 21 6 0 0.233778 -1.774289 -1.386846 22 1 0 0.604514 -2.585208 -1.987832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110450 0.000000 3 H 1.097804 2.283927 0.000000 4 H 2.881492 1.095929 2.641146 0.000000 5 C 2.607819 1.482679 3.052894 2.151308 0.000000 6 C 1.484708 3.302442 2.148283 4.085872 3.181507 7 O 3.201886 2.423357 3.453893 2.740315 1.209982 8 O 2.422062 4.184077 2.633441 4.779965 4.011440 9 O 2.352706 3.812483 3.312274 4.783043 3.389778 10 O 3.307787 2.339676 4.039321 3.172783 1.377857 11 C 3.703401 5.166104 4.541601 6.093288 4.519770 12 H 4.068251 5.297649 4.791801 6.130059 4.422633 13 H 4.348940 5.632216 5.304873 6.637342 4.936504 14 H 4.035453 5.785241 4.741214 6.665040 5.324550 15 C 4.375205 3.694464 5.153432 4.444354 2.407330 16 H 5.124951 4.329272 5.959126 5.087873 3.240496 17 H 4.221353 4.087605 5.087407 4.942238 2.810655 18 H 4.895817 4.009209 5.511264 4.540341 2.596664 19 C 1.421719 2.210225 2.210053 3.137118 2.949447 20 H 2.235727 3.234616 3.093978 4.190441 3.796093 21 C 2.202730 1.424222 2.605716 2.188528 2.572563 22 H 3.223197 2.233941 3.498168 2.672377 3.421975 6 7 8 9 10 6 C 0.000000 7 O 3.398808 0.000000 8 O 1.208462 3.908832 0.000000 9 O 1.379293 3.735044 2.261990 0.000000 10 O 3.753633 2.266256 4.753815 3.441607 0.000000 11 C 2.406084 4.592737 2.672568 1.453435 4.495209 12 H 2.733801 4.215879 2.753441 2.085912 4.511600 13 H 3.255656 5.142697 3.717255 2.001275 4.599048 14 H 2.654477 5.379262 2.580102 2.097861 5.437314 15 C 4.386632 2.685955 5.238174 3.793081 1.453818 16 H 5.233066 3.694333 6.170201 4.491943 2.002018 17 H 3.883836 2.950890 4.657498 3.087520 2.074284 18 H 4.890072 2.444381 5.580275 4.498136 2.106368 19 C 2.545090 3.920051 3.653090 2.776560 3.142992 20 H 2.925886 4.768275 4.034970 2.780021 3.688544 21 C 3.550143 3.682724 4.601568 3.852376 2.815159 22 H 4.594477 4.556111 5.640966 4.838754 3.487970 11 12 13 14 15 11 C 0.000000 12 H 1.094947 0.000000 13 H 1.094400 1.817132 0.000000 14 H 1.095003 1.800024 1.815920 0.000000 15 C 4.424249 4.220207 4.369492 5.484800 0.000000 16 H 5.103703 5.017780 4.840430 6.174973 1.094689 17 H 3.463696 3.231726 3.365125 4.548667 1.094584 18 H 5.038089 4.620116 5.113719 6.078176 1.095655 19 C 4.215526 4.789186 4.547887 4.627852 4.367827 20 H 4.090984 4.862539 4.230906 4.428172 4.752661 21 C 5.299260 5.703142 5.606673 5.841068 4.244036 22 H 6.280780 6.729313 6.501395 6.814684 4.917761 16 17 18 19 20 16 H 0.000000 17 H 1.815193 0.000000 18 H 1.816504 1.804933 0.000000 19 C 4.844548 4.343383 5.099683 0.000000 20 H 5.084840 4.593630 5.626857 1.076943 0.000000 21 C 4.635773 4.561032 4.841035 1.388291 2.238738 22 H 5.126524 5.361141 5.515489 2.235820 2.813039 21 22 21 C 0.000000 22 H 1.075276 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.440556 1.465563 0.149755 2 6 0 -1.639281 1.219445 0.409950 3 1 0 0.351505 2.187592 0.971897 4 1 0 -2.233936 1.697144 1.196874 5 6 0 -1.474195 -0.236308 0.637693 6 6 0 1.594237 0.551487 0.344285 7 8 0 -1.223441 -0.804572 1.676083 8 8 0 2.410303 0.566821 1.235454 9 8 0 1.648546 -0.377901 -0.673427 10 8 0 -1.746531 -0.922257 -0.525835 11 6 0 2.727771 -1.348724 -0.600988 12 1 0 2.562326 -2.003798 0.260647 13 1 0 2.632537 -1.883390 -1.551132 14 1 0 3.690046 -0.833589 -0.513270 15 6 0 -1.576411 -2.365396 -0.481135 16 1 0 -2.134793 -2.699674 -1.361370 17 1 0 -0.507462 -2.585326 -0.565354 18 1 0 -1.989247 -2.774281 0.447757 19 6 0 -0.130153 1.704603 -1.130260 20 1 0 0.381830 1.660432 -2.076690 21 6 0 -1.481109 1.861373 -0.851525 22 1 0 -2.232318 2.425906 -1.374216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1883951 0.8059534 0.6448292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8196934500 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000523 0.001029 -0.002934 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148446473183 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9963 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 0.000082068 -0.000080648 -0.000174413 2 6 -0.000135925 0.000036172 0.000046556 3 1 -0.000028059 -0.000020121 -0.000020569 4 1 -0.000007746 -0.000010449 -0.000013173 5 6 0.000022543 -0.000038522 -0.000045254 6 6 0.000068958 -0.000001341 0.000039259 7 8 -0.000012425 0.000010961 0.000033059 8 8 -0.000002485 -0.000008503 -0.000020268 9 8 -0.000044243 0.000065032 0.000020177 10 8 -0.000102903 0.000026218 0.000122727 11 6 0.000028572 -0.000008677 -0.000022714 12 1 -0.000007844 -0.000002823 0.000011053 13 1 -0.000005280 0.000012672 -0.000023161 14 1 -0.000004897 -0.000009613 0.000001332 15 6 0.000069750 -0.000023596 -0.000110218 16 1 0.000015316 0.000095863 -0.000029137 17 1 -0.000016416 -0.000083603 0.000012577 18 1 0.000004213 -0.000001877 0.000003919 19 6 0.000144931 0.000011223 0.000188368 20 1 -0.000000420 -0.000004285 0.000001068 21 6 -0.000073666 0.000046455 -0.000024973 22 1 0.000005958 -0.000010537 0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188368 RMS 0.000057133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178362 RMS 0.000038290 Search for a saddle point. Step number 40 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06176 0.00020 0.00105 0.00155 0.00324 Eigenvalues --- 0.00986 0.01193 0.01403 0.01558 0.01619 Eigenvalues --- 0.02094 0.02613 0.03007 0.03606 0.03660 Eigenvalues --- 0.03813 0.04279 0.04701 0.05679 0.06008 Eigenvalues --- 0.06018 0.06043 0.06052 0.08210 0.08313 Eigenvalues --- 0.08371 0.11248 0.11405 0.12495 0.13158 Eigenvalues --- 0.13469 0.14326 0.14515 0.14908 0.15427 Eigenvalues --- 0.16180 0.17072 0.21407 0.21681 0.24014 Eigenvalues --- 0.24359 0.25889 0.25948 0.26118 0.26333 Eigenvalues --- 0.26398 0.27260 0.27684 0.27708 0.29251 Eigenvalues --- 0.33365 0.35860 0.36998 0.38257 0.40151 Eigenvalues --- 0.50252 0.50729 0.60994 0.92004 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64583 0.27389 0.24322 0.24200 0.21357 D30 A7 A2 A3 D21 1 0.16251 0.15578 0.14341 -0.13535 0.13450 RFO step: Lambda0=1.441550136D-07 Lambda=-3.26858715D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01864465 RMS(Int)= 0.00045210 Iteration 2 RMS(Cart)= 0.00046726 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98817 -0.00014 0.00000 0.00063 0.00063 3.98880 R2 2.07455 -0.00001 0.00000 0.00007 0.00007 2.07462 R3 2.80569 0.00002 0.00000 0.00004 0.00004 2.80573 R4 2.68666 -0.00015 0.00000 -0.00123 -0.00123 2.68543 R5 2.07100 -0.00001 0.00000 -0.00007 -0.00007 2.07094 R6 2.80186 -0.00002 0.00000 -0.00008 -0.00008 2.80178 R7 2.69139 -0.00004 0.00000 -0.00047 -0.00047 2.69092 R8 2.28653 0.00003 0.00000 0.00005 0.00005 2.28658 R9 2.60377 0.00001 0.00000 -0.00008 -0.00008 2.60369 R10 2.28366 -0.00002 0.00000 -0.00001 -0.00001 2.28365 R11 2.60649 0.00005 0.00000 0.00001 0.00001 2.60650 R12 2.74659 -0.00002 0.00000 -0.00002 -0.00002 2.74657 R13 2.74732 0.00001 0.00000 -0.00006 -0.00006 2.74726 R14 2.06915 0.00000 0.00000 -0.00002 -0.00002 2.06913 R15 2.06812 0.00003 0.00000 0.00017 0.00017 2.06828 R16 2.06925 0.00001 0.00000 -0.00019 -0.00019 2.06907 R17 2.06866 0.00003 0.00000 0.00000 0.00000 2.06866 R18 2.06846 -0.00002 0.00000 0.00006 0.00006 2.06852 R19 2.07049 0.00000 0.00000 -0.00005 -0.00005 2.07044 R20 2.03513 0.00000 0.00000 0.00012 0.00012 2.03525 R21 2.62349 -0.00010 0.00000 0.00001 0.00001 2.62350 R22 2.03198 0.00001 0.00000 0.00004 0.00004 2.03202 A1 1.47508 0.00002 0.00000 -0.00025 -0.00025 1.47482 A2 2.31559 -0.00003 0.00000 -0.00020 -0.00020 2.31539 A3 1.30260 -0.00001 0.00000 -0.00034 -0.00034 1.30227 A4 1.94962 0.00000 0.00000 -0.00012 -0.00012 1.94950 A5 2.13070 -0.00002 0.00000 -0.00100 -0.00100 2.12970 A6 2.13341 0.00002 0.00000 0.00124 0.00124 2.13465 A7 2.18026 0.00001 0.00000 0.00083 0.00083 2.18109 A8 1.59451 -0.00002 0.00000 -0.00062 -0.00063 1.59388 A9 1.29615 0.00000 0.00000 -0.00013 -0.00013 1.29601 A10 1.95853 0.00003 0.00000 0.00028 0.00028 1.95881 A11 2.09415 -0.00001 0.00000 0.00002 0.00002 2.09417 A12 2.17271 -0.00002 0.00000 -0.00035 -0.00035 2.17236 A13 2.23447 0.00000 0.00000 0.00026 0.00026 2.23473 A14 1.91461 -0.00003 0.00000 -0.00032 -0.00032 1.91429 A15 2.13158 0.00003 0.00000 0.00009 0.00009 2.13166 A16 2.23133 -0.00002 0.00000 -0.00035 -0.00035 2.23099 A17 1.92705 0.00004 0.00000 0.00058 0.00058 1.92762 A18 2.12478 -0.00002 0.00000 -0.00022 -0.00022 2.12456 A19 2.02922 0.00006 0.00000 -0.00047 -0.00047 2.02875 A20 2.03207 0.00009 0.00000 0.00015 0.00015 2.03222 A21 1.90354 0.00001 0.00000 0.00207 0.00207 1.90561 A22 1.79101 0.00001 0.00000 0.00005 0.00005 1.79106 A23 1.92015 -0.00002 0.00000 -0.00227 -0.00227 1.91788 A24 1.95817 0.00000 0.00000 0.00016 0.00016 1.95833 A25 1.92964 0.00000 0.00000 0.00014 0.00014 1.92978 A26 1.95611 0.00000 0.00000 -0.00015 -0.00015 1.95596 A27 1.79129 0.00018 0.00000 0.00204 0.00204 1.79333 A28 1.88742 -0.00016 0.00000 -0.00132 -0.00132 1.88610 A29 1.93095 -0.00001 0.00000 -0.00091 -0.00091 1.93005 A30 1.95510 -0.00001 0.00000 -0.00016 -0.00016 1.95494 A31 1.95579 -0.00003 0.00000 -0.00022 -0.00022 1.95557 A32 1.93715 0.00003 0.00000 0.00057 0.00057 1.93772 A33 2.20618 -0.00002 0.00000 0.00000 0.00000 2.20618 A34 1.80169 0.00005 0.00000 0.00057 0.00057 1.80226 A35 2.27011 -0.00003 0.00000 -0.00065 -0.00065 2.26946 A36 1.80802 -0.00004 0.00000 -0.00028 -0.00028 1.80774 A37 2.20136 0.00002 0.00000 -0.00002 -0.00002 2.20133 A38 2.26728 0.00003 0.00000 0.00014 0.00014 2.26741 D1 -0.07785 -0.00001 0.00000 -0.00116 -0.00116 -0.07901 D2 -2.14679 -0.00003 0.00000 -0.00135 -0.00134 -2.14814 D3 1.94472 -0.00002 0.00000 -0.00120 -0.00120 1.94351 D4 1.92289 -0.00001 0.00000 -0.00164 -0.00164 1.92125 D5 -0.14606 -0.00003 0.00000 -0.00183 -0.00183 -0.14788 D6 -2.33773 -0.00002 0.00000 -0.00168 -0.00168 -2.33942 D7 -2.26703 0.00001 0.00000 -0.00028 -0.00028 -2.26731 D8 1.94722 -0.00001 0.00000 -0.00047 -0.00047 1.94675 D9 -0.24446 0.00001 0.00000 -0.00033 -0.00033 -0.24479 D10 -1.85033 -0.00001 0.00000 -0.00689 -0.00689 -1.85722 D11 1.29867 -0.00001 0.00000 -0.00771 -0.00771 1.29096 D12 -0.05047 -0.00001 0.00000 -0.00752 -0.00752 -0.05800 D13 3.09853 -0.00001 0.00000 -0.00835 -0.00835 3.09018 D14 2.70616 -0.00001 0.00000 -0.00748 -0.00748 2.69869 D15 -0.42802 0.00000 0.00000 -0.00830 -0.00830 -0.43632 D16 -2.79280 0.00001 0.00000 0.00118 0.00118 -2.79162 D17 0.24804 0.00000 0.00000 0.00031 0.00031 0.24835 D18 2.21302 -0.00001 0.00000 0.00127 0.00127 2.21430 D19 -1.02932 -0.00002 0.00000 0.00040 0.00040 -1.02892 D20 -0.50418 -0.00002 0.00000 0.00096 0.00096 -0.50321 D21 2.53666 -0.00003 0.00000 0.00009 0.00009 2.53676 D22 1.49675 0.00000 0.00000 0.00104 0.00104 1.49778 D23 -1.72089 0.00002 0.00000 0.00151 0.00151 -1.71938 D24 -0.75327 -0.00001 0.00000 0.00034 0.00034 -0.75294 D25 2.31228 0.00001 0.00000 0.00081 0.00081 2.31309 D26 2.74936 -0.00001 0.00000 0.00050 0.00050 2.74986 D27 -0.46827 0.00001 0.00000 0.00097 0.00097 -0.46730 D28 0.24844 -0.00001 0.00000 0.00017 0.00017 0.24861 D29 -2.78030 -0.00001 0.00000 0.00158 0.00158 -2.77872 D30 2.37081 0.00000 0.00000 0.00106 0.00106 2.37187 D31 -0.65793 0.00000 0.00000 0.00247 0.00247 -0.65546 D32 -1.15794 0.00001 0.00000 0.00093 0.00093 -1.15701 D33 2.09650 0.00001 0.00000 0.00234 0.00234 2.09884 D34 3.09995 -0.00001 0.00000 -0.00106 -0.00106 3.09889 D35 -0.11237 0.00001 0.00000 -0.00061 -0.00061 -0.11298 D36 -3.13156 -0.00002 0.00000 -0.00102 -0.00102 -3.13258 D37 0.01692 -0.00002 0.00000 -0.00179 -0.00179 0.01513 D38 1.17342 -0.00002 0.00000 -0.04553 -0.04554 1.12789 D39 -3.03039 -0.00001 0.00000 -0.04440 -0.04440 -3.07479 D40 -0.94582 -0.00001 0.00000 -0.04560 -0.04560 -0.99142 D41 2.84055 0.00001 0.00000 0.00494 0.00494 2.84550 D42 -1.37374 0.00002 0.00000 0.00520 0.00520 -1.36855 D43 0.75116 -0.00005 0.00000 0.00448 0.00448 0.75564 D44 -0.36923 0.00001 0.00000 -0.00054 -0.00054 -0.36977 D45 2.65351 0.00000 0.00000 -0.00204 -0.00204 2.65147 D46 2.66638 0.00000 0.00000 -0.00140 -0.00139 2.66498 D47 -0.59407 -0.00001 0.00000 -0.00290 -0.00290 -0.59696 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.100873 0.001800 NO RMS Displacement 0.018685 0.001200 NO Predicted change in Energy=-1.573091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025221 -0.755110 0.105906 2 6 0 0.993031 -0.997555 -0.462668 3 1 0 -0.734919 -1.333742 0.992567 4 1 0 1.765697 -1.473777 0.151483 5 6 0 1.178204 0.470357 -0.558360 6 6 0 -1.832094 0.437300 0.468574 7 8 0 1.465629 1.244840 0.325766 8 8 0 -2.216007 0.766486 1.566123 9 8 0 -2.126577 1.179913 -0.655825 10 8 0 1.067505 0.867292 -1.873106 11 6 0 -2.906227 2.387774 -0.442146 12 1 0 -2.322758 3.090506 0.161687 13 1 0 -3.066541 2.752393 -1.461587 14 1 0 -3.847657 2.139631 0.058802 15 6 0 1.170721 2.294624 -2.129175 16 1 0 1.368493 2.333368 -3.205153 17 1 0 0.212106 2.755924 -1.871407 18 1 0 1.987469 2.732721 -1.544883 19 6 0 -1.065881 -1.333725 -1.191394 20 1 0 -1.899593 -1.316759 -1.872997 21 6 0 0.235928 -1.776046 -1.383780 22 1 0 0.607160 -2.588672 -1.982189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110781 0.000000 3 H 1.097843 2.283976 0.000000 4 H 2.882323 1.095894 2.641991 0.000000 5 C 2.607316 1.482636 3.052898 2.151438 0.000000 6 C 1.484727 3.302628 2.148244 4.086180 3.180815 7 O 3.201947 2.423492 3.454869 2.740674 1.210006 8 O 2.421871 4.186378 2.633163 4.782672 4.015195 9 O 2.353196 3.809282 3.312457 4.779500 3.381501 10 O 3.305779 2.339345 4.037990 3.172860 1.377813 11 C 3.703548 5.163825 4.541219 6.090226 4.513599 12 H 4.058999 5.300615 4.773423 6.127663 4.431747 13 H 4.350471 5.616054 5.306207 6.619141 4.903199 14 H 4.043252 5.791902 4.756614 6.676455 5.331664 15 C 4.372485 3.694220 5.151872 4.444801 2.407378 16 H 5.121686 4.330963 5.957591 5.091083 3.242304 17 H 4.215223 4.084482 5.081789 4.939242 2.807358 18 H 4.895545 4.009370 5.512365 4.541087 2.597389 19 C 1.421069 2.209790 2.208896 3.137000 2.948112 20 H 2.235181 3.233913 3.093253 4.190171 3.794060 21 C 2.202719 1.423973 2.604842 2.188285 2.572067 22 H 3.222850 2.233717 3.496455 2.671658 3.422140 6 7 8 9 10 6 C 0.000000 7 O 3.398160 0.000000 8 O 1.208456 3.914300 0.000000 9 O 1.379299 3.724470 2.261851 0.000000 10 O 3.751804 2.266292 4.756039 3.432443 0.000000 11 C 2.405727 4.583570 2.671727 1.453424 4.488881 12 H 2.715591 4.217260 2.717518 2.087386 4.536182 13 H 3.257151 5.099794 3.719443 2.001369 4.562158 14 H 2.669894 5.394712 2.611480 2.096154 5.432304 15 C 4.383475 2.686216 5.240264 3.779619 1.453789 16 H 5.228298 3.696176 6.169994 4.477169 2.003577 17 H 3.876892 2.946568 4.655128 3.070976 2.073316 18 H 4.889993 2.446515 5.586917 4.486314 2.105680 19 C 2.545409 3.919096 3.652065 2.780339 3.140150 20 H 2.926472 4.766662 4.033308 2.786826 3.684258 21 C 3.550610 3.682453 4.601998 3.853446 2.813929 22 H 4.594857 4.556253 5.640734 4.840950 3.488195 11 12 13 14 15 11 C 0.000000 12 H 1.094935 0.000000 13 H 1.094489 1.817292 0.000000 14 H 1.094903 1.800018 1.815819 0.000000 15 C 4.413191 4.252749 4.313886 5.476804 0.000000 16 H 5.090225 5.053138 4.783840 6.156228 1.094688 17 H 3.449975 3.266643 3.304163 4.537312 1.094616 18 H 5.028248 4.649564 5.054734 6.080481 1.095630 19 C 4.218744 4.794204 4.557631 4.622279 4.364257 20 H 4.096854 4.872679 4.253119 4.412871 4.747057 21 C 5.300680 5.711276 5.605275 5.838598 4.242618 22 H 6.283362 6.740452 6.503390 6.809397 4.917905 16 17 18 19 20 16 H 0.000000 17 H 1.815120 0.000000 18 H 1.816346 1.805289 0.000000 19 C 4.840348 4.338306 5.097439 0.000000 20 H 5.077249 4.587595 5.622740 1.077008 0.000000 21 C 4.635448 4.558190 4.839713 1.388297 2.238466 22 H 5.128523 5.360322 5.514863 2.235915 2.813094 21 22 21 C 0.000000 22 H 1.075299 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.437425 1.467346 0.146395 2 6 0 -1.641463 1.216522 0.412302 3 1 0 0.348434 2.190353 0.967736 4 1 0 -2.235821 1.692710 1.200317 5 6 0 -1.471554 -0.238686 0.639704 6 6 0 1.593690 0.556296 0.339923 7 8 0 -1.217214 -0.806496 1.677498 8 8 0 2.415453 0.579621 1.225660 9 8 0 1.642579 -0.381436 -0.670391 10 8 0 -1.743375 -0.924992 -0.523682 11 6 0 2.724846 -1.348811 -0.597401 12 1 0 2.594494 -1.967773 0.296342 13 1 0 2.595362 -1.922600 -1.520389 14 1 0 3.687895 -0.828727 -0.568016 15 6 0 -1.567578 -2.367463 -0.480367 16 1 0 -2.121423 -2.704940 -1.362244 17 1 0 -0.497170 -2.581550 -0.561471 18 1 0 -1.981399 -2.778259 0.447212 19 6 0 -0.137403 1.704071 -1.131482 20 1 0 0.371664 1.659514 -2.079539 21 6 0 -1.487991 1.858313 -0.849542 22 1 0 -2.241409 2.422173 -1.369821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1885870 0.8075471 0.6451010 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9087711255 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000934 -0.000870 -0.001024 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148447161078 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9963 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 -0.000020913 0.000027499 0.000177545 2 6 0.000144100 -0.000015497 -0.000022689 3 1 0.000010989 0.000034988 0.000048947 4 1 0.000016972 0.000003028 -0.000002174 5 6 0.000012682 0.000056819 0.000023833 6 6 -0.000034372 -0.000052617 -0.000002918 7 8 -0.000003170 -0.000027407 0.000010629 8 8 0.000006868 0.000012684 0.000015623 9 8 -0.000040108 -0.000022137 -0.000032483 10 8 -0.000008404 -0.000052349 -0.000110303 11 6 -0.000011856 -0.000011293 -0.000035310 12 1 -0.000008007 0.000105785 0.000044418 13 1 0.000022650 -0.000037829 0.000021102 14 1 0.000038143 -0.000018724 -0.000010727 15 6 0.000004103 0.000025779 0.000058075 16 1 0.000004746 -0.000079212 0.000036719 17 1 -0.000005995 0.000045022 -0.000005307 18 1 -0.000003255 0.000063358 -0.000002558 19 6 -0.000220609 0.000064856 -0.000239468 20 1 -0.000007465 -0.000011444 -0.000007052 21 6 0.000110881 -0.000118636 0.000056485 22 1 -0.000007980 0.000007325 -0.000022388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239468 RMS 0.000063145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175472 RMS 0.000042987 Search for a saddle point. Step number 41 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06180 0.00010 0.00097 0.00153 0.00328 Eigenvalues --- 0.00987 0.01193 0.01403 0.01557 0.01622 Eigenvalues --- 0.02096 0.02612 0.03006 0.03605 0.03660 Eigenvalues --- 0.03813 0.04278 0.04701 0.05680 0.06009 Eigenvalues --- 0.06018 0.06043 0.06052 0.08209 0.08310 Eigenvalues --- 0.08370 0.11249 0.11405 0.12495 0.13158 Eigenvalues --- 0.13472 0.14327 0.14532 0.14914 0.15432 Eigenvalues --- 0.16180 0.17072 0.21409 0.21685 0.24015 Eigenvalues --- 0.24359 0.25891 0.25948 0.26122 0.26337 Eigenvalues --- 0.26398 0.27260 0.27684 0.27708 0.29255 Eigenvalues --- 0.33364 0.35861 0.36998 0.38257 0.40150 Eigenvalues --- 0.50254 0.50729 0.60996 0.92004 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64563 0.27406 0.24347 0.24190 0.21348 D30 A7 A2 A3 D21 1 0.16276 0.15592 0.14343 -0.13537 0.13453 RFO step: Lambda0=1.234987662D-07 Lambda=-1.99428516D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641821 RMS(Int)= 0.00003498 Iteration 2 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98880 0.00012 0.00000 -0.00088 -0.00089 3.98791 R2 2.07462 0.00002 0.00000 0.00001 0.00001 2.07463 R3 2.80573 0.00000 0.00000 0.00005 0.00005 2.80577 R4 2.68543 0.00018 0.00000 0.00120 0.00120 2.68664 R5 2.07094 0.00001 0.00000 0.00003 0.00003 2.07097 R6 2.80178 0.00003 0.00000 0.00024 0.00024 2.80202 R7 2.69092 0.00007 0.00000 0.00033 0.00033 2.69125 R8 2.28658 -0.00001 0.00000 -0.00001 -0.00001 2.28657 R9 2.60369 0.00002 0.00000 -0.00003 -0.00003 2.60366 R10 2.28365 0.00002 0.00000 -0.00008 -0.00008 2.28357 R11 2.60650 0.00002 0.00000 0.00020 0.00020 2.60670 R12 2.74657 0.00001 0.00000 -0.00007 -0.00007 2.74650 R13 2.74726 0.00004 0.00000 0.00008 0.00008 2.74735 R14 2.06913 0.00009 0.00000 0.00036 0.00036 2.06949 R15 2.06828 -0.00004 0.00000 -0.00013 -0.00013 2.06815 R16 2.06907 -0.00003 0.00000 -0.00021 -0.00021 2.06886 R17 2.06866 -0.00004 0.00000 -0.00006 -0.00006 2.06860 R18 2.06852 0.00002 0.00000 0.00007 0.00007 2.06859 R19 2.07044 0.00002 0.00000 0.00008 0.00008 2.07052 R20 2.03525 0.00001 0.00000 -0.00012 -0.00012 2.03514 R21 2.62350 0.00016 0.00000 -0.00002 -0.00002 2.62348 R22 2.03202 0.00000 0.00000 0.00002 0.00002 2.03204 A1 1.47482 0.00000 0.00000 0.00074 0.00074 1.47556 A2 2.31539 0.00002 0.00000 -0.00003 -0.00003 2.31535 A3 1.30227 0.00002 0.00000 0.00043 0.00043 1.30270 A4 1.94950 -0.00001 0.00000 -0.00021 -0.00021 1.94929 A5 2.12970 0.00004 0.00000 0.00098 0.00098 2.13069 A6 2.13465 -0.00004 0.00000 -0.00104 -0.00104 2.13361 A7 2.18109 0.00000 0.00000 0.00007 0.00007 2.18115 A8 1.59388 0.00000 0.00000 -0.00022 -0.00022 1.59366 A9 1.29601 0.00001 0.00000 0.00003 0.00003 1.29604 A10 1.95881 -0.00001 0.00000 -0.00003 -0.00003 1.95878 A11 2.09417 0.00000 0.00000 0.00004 0.00004 2.09421 A12 2.17236 0.00001 0.00000 0.00005 0.00005 2.17240 A13 2.23473 -0.00004 0.00000 -0.00039 -0.00039 2.23433 A14 1.91429 0.00002 0.00000 0.00014 0.00014 1.91443 A15 2.13166 0.00002 0.00000 0.00026 0.00026 2.13192 A16 2.23099 0.00002 0.00000 0.00038 0.00038 2.23137 A17 1.92762 -0.00004 0.00000 -0.00031 -0.00031 1.92731 A18 2.12456 0.00002 0.00000 -0.00008 -0.00008 2.12448 A19 2.02875 0.00007 0.00000 0.00006 0.00006 2.02880 A20 2.03222 -0.00001 0.00000 0.00009 0.00009 2.03230 A21 1.90561 0.00014 0.00000 0.00217 0.00217 1.90779 A22 1.79106 -0.00007 0.00000 -0.00047 -0.00047 1.79059 A23 1.91788 -0.00006 0.00000 -0.00163 -0.00163 1.91624 A24 1.95833 -0.00001 0.00000 -0.00022 -0.00022 1.95811 A25 1.92978 -0.00002 0.00000 -0.00001 -0.00001 1.92977 A26 1.95596 0.00002 0.00000 0.00016 0.00016 1.95613 A27 1.79333 -0.00015 0.00000 -0.00139 -0.00139 1.79195 A28 1.88610 0.00007 0.00000 0.00019 0.00019 1.88628 A29 1.93005 0.00010 0.00000 0.00124 0.00124 1.93129 A30 1.95494 0.00002 0.00000 0.00025 0.00025 1.95519 A31 1.95557 0.00000 0.00000 -0.00002 -0.00002 1.95555 A32 1.93772 -0.00004 0.00000 -0.00029 -0.00029 1.93743 A33 2.20618 0.00004 0.00000 0.00023 0.00023 2.20641 A34 1.80226 -0.00007 0.00000 -0.00087 -0.00087 1.80139 A35 2.26946 0.00003 0.00000 0.00070 0.00070 2.27016 A36 1.80774 0.00003 0.00000 0.00037 0.00037 1.80811 A37 2.20133 0.00000 0.00000 0.00011 0.00011 2.20144 A38 2.26741 -0.00002 0.00000 -0.00032 -0.00032 2.26709 D1 -0.07901 0.00002 0.00000 0.00052 0.00052 -0.07849 D2 -2.14814 0.00004 0.00000 0.00071 0.00071 -2.14743 D3 1.94351 0.00002 0.00000 0.00059 0.00059 1.94411 D4 1.92125 0.00001 0.00000 0.00093 0.00093 1.92218 D5 -0.14788 0.00003 0.00000 0.00112 0.00112 -0.14677 D6 -2.33942 0.00001 0.00000 0.00100 0.00100 -2.33841 D7 -2.26731 -0.00002 0.00000 -0.00011 -0.00011 -2.26742 D8 1.94675 -0.00001 0.00000 0.00007 0.00007 1.94682 D9 -0.24479 -0.00002 0.00000 -0.00004 -0.00004 -0.24483 D10 -1.85722 0.00001 0.00000 0.00560 0.00560 -1.85162 D11 1.29096 0.00001 0.00000 0.00522 0.00522 1.29618 D12 -0.05800 0.00001 0.00000 0.00646 0.00646 -0.05153 D13 3.09018 0.00000 0.00000 0.00608 0.00608 3.09627 D14 2.69869 0.00000 0.00000 0.00602 0.00602 2.70470 D15 -0.43632 0.00000 0.00000 0.00564 0.00564 -0.43068 D16 -2.79162 -0.00001 0.00000 -0.00063 -0.00063 -2.79225 D17 0.24835 0.00001 0.00000 0.00002 0.00002 0.24838 D18 2.21430 0.00000 0.00000 -0.00142 -0.00142 2.21288 D19 -1.02892 0.00001 0.00000 -0.00076 -0.00076 -1.02968 D20 -0.50321 0.00002 0.00000 -0.00060 -0.00060 -0.50382 D21 2.53676 0.00003 0.00000 0.00005 0.00005 2.53681 D22 1.49778 -0.00001 0.00000 0.00038 0.00038 1.49816 D23 -1.71938 -0.00001 0.00000 0.00048 0.00048 -1.71890 D24 -0.75294 0.00000 0.00000 0.00043 0.00043 -0.75250 D25 2.31309 0.00000 0.00000 0.00053 0.00053 2.31362 D26 2.74986 0.00000 0.00000 0.00025 0.00025 2.75011 D27 -0.46730 -0.00001 0.00000 0.00034 0.00034 -0.46696 D28 0.24861 0.00002 0.00000 0.00021 0.00021 0.24882 D29 -2.77872 0.00000 0.00000 -0.00110 -0.00110 -2.77982 D30 2.37187 0.00002 0.00000 0.00030 0.00030 2.37218 D31 -0.65546 0.00000 0.00000 -0.00100 -0.00100 -0.65646 D32 -1.15701 0.00003 0.00000 0.00049 0.00049 -1.15653 D33 2.09884 0.00000 0.00000 -0.00082 -0.00082 2.09802 D34 3.09889 -0.00001 0.00000 -0.00256 -0.00256 3.09632 D35 -0.11298 -0.00001 0.00000 -0.00251 -0.00251 -0.11549 D36 -3.13258 -0.00001 0.00000 -0.00140 -0.00140 -3.13398 D37 0.01513 -0.00001 0.00000 -0.00175 -0.00175 0.01338 D38 1.12789 0.00001 0.00000 -0.02014 -0.02015 1.10774 D39 -3.07479 0.00002 0.00000 -0.01966 -0.01966 -3.09445 D40 -0.99142 -0.00002 0.00000 -0.02048 -0.02048 -1.01190 D41 2.84550 -0.00002 0.00000 -0.00860 -0.00860 2.83690 D42 -1.36855 -0.00005 0.00000 -0.00892 -0.00892 -1.37746 D43 0.75564 0.00001 0.00000 -0.00839 -0.00839 0.74725 D44 -0.36977 -0.00002 0.00000 0.00002 0.00002 -0.36976 D45 2.65147 0.00001 0.00000 0.00144 0.00144 2.65290 D46 2.66498 0.00000 0.00000 0.00066 0.00066 2.66564 D47 -0.59696 0.00002 0.00000 0.00208 0.00208 -0.59488 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.026847 0.001800 NO RMS Displacement 0.006418 0.001200 NO Predicted change in Energy=-9.353206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023180 -0.753540 0.107301 2 6 0 0.993536 -0.998884 -0.463736 3 1 0 -0.733227 -1.332139 0.994104 4 1 0 1.766338 -1.476295 0.149352 5 6 0 1.180547 0.468939 -0.559207 6 6 0 -1.828056 0.440206 0.470110 7 8 0 1.470472 1.242351 0.325034 8 8 0 -2.205733 0.773957 1.568399 9 8 0 -2.128638 1.178481 -0.655661 10 8 0 1.068145 0.866694 -1.873546 11 6 0 -2.908612 2.386230 -0.442790 12 1 0 -2.332917 3.085214 0.173080 13 1 0 -3.056067 2.757720 -1.461615 14 1 0 -3.856076 2.134557 0.044595 15 6 0 1.169567 2.294342 -2.128822 16 1 0 1.375214 2.332120 -3.203326 17 1 0 0.207800 2.753293 -1.878563 18 1 0 1.980681 2.735734 -1.539111 19 6 0 -1.066989 -1.332109 -1.190615 20 1 0 -1.901804 -1.314209 -1.870747 21 6 0 0.234038 -1.776208 -1.384130 22 1 0 0.603431 -2.588707 -1.983866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110313 0.000000 3 H 1.097847 2.284308 0.000000 4 H 2.881935 1.095911 2.642388 0.000000 5 C 2.606742 1.482766 3.052735 2.151544 0.000000 6 C 1.484752 3.302186 2.148122 4.086017 3.179940 7 O 3.201451 2.423378 3.454264 2.740335 1.210002 8 O 2.422083 4.184239 2.633197 4.780656 4.010816 9 O 2.353052 3.811262 3.312417 4.781915 3.385773 10 O 3.304929 2.339554 4.037725 3.173197 1.377798 11 C 3.703459 5.165868 4.541280 6.093019 4.517829 12 H 4.056572 5.305721 4.769286 6.132847 4.441348 13 H 4.350066 5.613120 5.305947 6.616470 4.899159 14 H 4.046027 5.796170 4.761484 6.682870 5.339142 15 C 4.370123 3.694433 5.150209 4.445662 2.407468 16 H 5.121899 4.329737 5.957410 5.088954 3.240478 17 H 4.213887 4.086312 5.082174 4.942761 2.811620 18 H 4.889672 4.009770 5.507273 4.542910 2.595916 19 C 1.421706 2.210238 2.210067 3.137521 2.948537 20 H 2.235845 3.234517 3.094069 4.190743 3.794818 21 C 2.202456 1.424147 2.605531 2.188483 2.572366 22 H 3.222838 2.233946 3.497703 2.672158 3.422268 6 7 8 9 10 6 C 0.000000 7 O 3.397759 0.000000 8 O 1.208415 3.908942 0.000000 9 O 1.379406 3.730875 2.261864 0.000000 10 O 3.750013 2.266437 4.751196 3.435095 0.000000 11 C 2.405825 4.590685 2.671768 1.453386 4.491174 12 H 2.709091 4.229066 2.702776 2.089061 4.547278 13 H 3.257367 5.096862 3.720130 2.000920 4.555743 14 H 2.676705 5.408030 2.626184 2.094870 5.434583 15 C 4.379271 2.686752 5.231985 3.780675 1.453833 16 H 5.228232 3.694049 6.166070 4.483130 2.002519 17 H 3.874448 2.955186 4.650211 3.071557 2.073517 18 H 4.879846 2.442446 5.570570 4.482412 2.106627 19 C 2.545258 3.919661 3.653001 2.777830 3.140052 20 H 2.926265 4.767567 4.034915 2.782335 3.684690 21 C 3.550061 3.682623 4.601440 3.852673 2.814284 22 H 4.594394 4.556291 5.640701 4.839425 3.488256 11 12 13 14 15 11 C 0.000000 12 H 1.095126 0.000000 13 H 1.094418 1.817258 0.000000 14 H 1.094793 1.800075 1.815768 0.000000 15 C 4.413920 4.265164 4.303007 5.477806 0.000000 16 H 5.096533 5.071243 4.780266 6.160715 1.094658 17 H 3.450826 3.282477 3.290394 4.538332 1.094651 18 H 5.022873 4.654123 5.037392 6.077604 1.095670 19 C 4.216262 4.793223 4.555938 4.617632 4.362747 20 H 4.092184 4.870114 4.252095 4.402465 4.745689 21 C 5.299835 5.713807 5.602436 5.836468 4.242542 22 H 6.281669 6.742992 6.499920 6.805225 4.917895 16 17 18 19 20 16 H 0.000000 17 H 1.815279 0.000000 18 H 1.816344 1.805171 0.000000 19 C 4.841687 4.334613 5.094810 0.000000 20 H 5.080387 4.582037 5.620116 1.076947 0.000000 21 C 4.635744 4.556482 4.840703 1.388287 2.238763 22 H 5.128087 5.357665 5.517635 2.235752 2.813067 21 22 21 C 0.000000 22 H 1.075309 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.434545 1.467145 0.148210 2 6 0 -1.644160 1.214691 0.410266 3 1 0 0.344313 2.190013 0.969542 4 1 0 -2.240447 1.690544 1.197048 5 6 0 -1.473080 -0.240367 0.638592 6 6 0 1.591122 0.556753 0.343158 7 8 0 -1.220383 -0.807092 1.677375 8 8 0 2.408433 0.576413 1.233036 9 8 0 1.645975 -0.376014 -0.671582 10 8 0 -1.741387 -0.927550 -0.525074 11 6 0 2.730071 -1.341328 -0.599221 12 1 0 2.611032 -1.952675 0.301548 13 1 0 2.592353 -1.923930 -1.515387 14 1 0 3.691771 -0.818358 -0.584793 15 6 0 -1.560826 -2.369476 -0.481720 16 1 0 -2.120582 -2.708056 -1.359395 17 1 0 -0.490437 -2.580575 -0.570971 18 1 0 -1.966247 -2.781936 0.448872 19 6 0 -0.137794 1.703135 -1.131628 20 1 0 0.373357 1.659260 -2.078526 21 6 0 -1.488903 1.856295 -0.851651 22 1 0 -2.242072 2.418571 -1.374023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1885016 0.8071784 0.6455485 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9073207106 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000278 0.000562 -0.000796 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148447742615 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9963 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 -0.000030704 -0.000041492 -0.000132242 2 6 -0.000063813 0.000041317 0.000010772 3 1 -0.000004627 -0.000017066 -0.000044451 4 1 -0.000021819 0.000001455 0.000006033 5 6 0.000026242 -0.000053050 0.000010808 6 6 0.000045704 -0.000004946 -0.000045832 7 8 -0.000013523 -0.000005478 -0.000017140 8 8 -0.000009764 0.000003215 0.000027041 9 8 0.000017139 0.000018775 0.000020767 10 8 -0.000067651 0.000044757 0.000067031 11 6 -0.000018639 -0.000013117 -0.000009787 12 1 -0.000003626 -0.000006097 0.000007178 13 1 -0.000004481 -0.000001352 -0.000014024 14 1 0.000004149 0.000014071 0.000004760 15 6 0.000039024 -0.000019065 -0.000059619 16 1 0.000009554 0.000056706 -0.000023972 17 1 0.000006927 -0.000041856 0.000002403 18 1 -0.000001027 -0.000010534 0.000012301 19 6 0.000083042 0.000046602 0.000238252 20 1 0.000004392 -0.000006963 0.000013720 21 6 -0.000009669 -0.000012047 -0.000077656 22 1 0.000013168 0.000006164 0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238252 RMS 0.000045281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173697 RMS 0.000027437 Search for a saddle point. Step number 42 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06183 -0.00010 0.00086 0.00147 0.00325 Eigenvalues --- 0.00989 0.01194 0.01403 0.01556 0.01633 Eigenvalues --- 0.02095 0.02615 0.03007 0.03608 0.03664 Eigenvalues --- 0.03813 0.04278 0.04701 0.05685 0.06009 Eigenvalues --- 0.06018 0.06043 0.06052 0.08211 0.08312 Eigenvalues --- 0.08372 0.11249 0.11405 0.12495 0.13160 Eigenvalues --- 0.13479 0.14331 0.14552 0.14912 0.15426 Eigenvalues --- 0.16181 0.17074 0.21410 0.21686 0.24016 Eigenvalues --- 0.24359 0.25890 0.25954 0.26122 0.26339 Eigenvalues --- 0.26404 0.27260 0.27684 0.27708 0.29268 Eigenvalues --- 0.33364 0.35862 0.36998 0.38258 0.40151 Eigenvalues --- 0.50254 0.50730 0.60998 0.92005 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64573 0.27377 0.24339 0.24210 0.21381 D30 A7 A2 A3 D21 1 0.16260 0.15574 0.14343 -0.13533 0.13459 RFO step: Lambda0=3.092270348D-08 Lambda=-9.62854059D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.172 Iteration 1 RMS(Cart)= 0.09895267 RMS(Int)= 0.21642098 Iteration 2 RMS(Cart)= 0.09144002 RMS(Int)= 0.17981384 Iteration 3 RMS(Cart)= 0.06580412 RMS(Int)= 0.14628767 Iteration 4 RMS(Cart)= 0.06561134 RMS(Int)= 0.11284873 Iteration 5 RMS(Cart)= 0.06564260 RMS(Int)= 0.07943495 Iteration 6 RMS(Cart)= 0.06565954 RMS(Int)= 0.04612029 Iteration 7 RMS(Cart)= 0.06567448 RMS(Int)= 0.01365415 Iteration 8 RMS(Cart)= 0.02484850 RMS(Int)= 0.00089828 Iteration 9 RMS(Cart)= 0.00092237 RMS(Int)= 0.00030388 Iteration 10 RMS(Cart)= 0.00000116 RMS(Int)= 0.00030388 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98791 -0.00005 0.00000 0.01152 0.01143 3.99934 R2 2.07463 -0.00003 0.00000 -0.00137 -0.00137 2.07326 R3 2.80577 -0.00001 0.00000 -0.00158 -0.00158 2.80419 R4 2.68664 -0.00017 0.00000 -0.02361 -0.02357 2.66306 R5 2.07097 -0.00001 0.00000 -0.00028 -0.00028 2.07069 R6 2.80202 -0.00003 0.00000 -0.00734 -0.00734 2.79468 R7 2.69125 -0.00002 0.00000 -0.00238 -0.00238 2.68887 R8 2.28657 -0.00002 0.00000 0.00100 0.00100 2.28758 R9 2.60366 0.00001 0.00000 -0.00012 -0.00012 2.60354 R10 2.28357 0.00003 0.00000 -0.00024 -0.00024 2.28333 R11 2.60670 0.00000 0.00000 0.00071 0.00071 2.60740 R12 2.74650 0.00000 0.00000 0.00117 0.00117 2.74767 R13 2.74735 0.00000 0.00000 -0.00027 -0.00027 2.74707 R14 2.06949 0.00000 0.00000 0.00710 0.00710 2.07659 R15 2.06815 0.00001 0.00000 0.00084 0.00084 2.06899 R16 2.06886 0.00000 0.00000 -0.01110 -0.01110 2.05776 R17 2.06860 0.00003 0.00000 -0.00087 -0.00087 2.06773 R18 2.06859 -0.00002 0.00000 -0.00022 -0.00022 2.06837 R19 2.07052 0.00000 0.00000 0.00378 0.00378 2.07429 R20 2.03514 -0.00001 0.00000 0.00212 0.00212 2.03725 R21 2.62348 -0.00002 0.00000 0.00068 0.00078 2.62426 R22 2.03204 0.00000 0.00000 -0.00143 -0.00143 2.03061 A1 1.47556 -0.00001 0.00000 -0.01318 -0.01325 1.46231 A2 2.31535 -0.00001 0.00000 0.00256 0.00263 2.31798 A3 1.30270 0.00000 0.00000 -0.00628 -0.00639 1.29631 A4 1.94929 0.00002 0.00000 0.01035 0.01036 1.95966 A5 2.13069 -0.00003 0.00000 -0.01864 -0.01873 2.11196 A6 2.13361 0.00001 0.00000 0.01129 0.01133 2.14494 A7 2.18115 0.00000 0.00000 0.00738 0.00739 2.18854 A8 1.59366 0.00001 0.00000 -0.01300 -0.01289 1.58077 A9 1.29604 0.00000 0.00000 0.00293 0.00288 1.29892 A10 1.95878 -0.00001 0.00000 0.00423 0.00422 1.96300 A11 2.09421 -0.00001 0.00000 -0.00785 -0.00782 2.08639 A12 2.17240 0.00001 0.00000 0.00551 0.00548 2.17788 A13 2.23433 -0.00001 0.00000 -0.00294 -0.00294 2.23140 A14 1.91443 0.00002 0.00000 0.00331 0.00331 1.91774 A15 2.13192 -0.00002 0.00000 -0.00058 -0.00058 2.13134 A16 2.23137 -0.00001 0.00000 -0.00111 -0.00115 2.23022 A17 1.92731 0.00001 0.00000 0.00283 0.00279 1.93010 A18 2.12448 0.00000 0.00000 -0.00163 -0.00167 2.12281 A19 2.02880 0.00004 0.00000 -0.00861 -0.00861 2.02019 A20 2.03230 0.00002 0.00000 0.00677 0.00677 2.03908 A21 1.90779 -0.00001 0.00000 0.08864 0.08868 1.99647 A22 1.79059 0.00000 0.00000 -0.01131 -0.01224 1.77835 A23 1.91624 0.00002 0.00000 -0.07786 -0.07780 1.83844 A24 1.95811 0.00001 0.00000 0.00456 0.00371 1.96182 A25 1.92977 -0.00001 0.00000 -0.00280 -0.00195 1.92782 A26 1.95613 0.00000 0.00000 -0.00122 -0.00247 1.95366 A27 1.79195 0.00011 0.00000 0.03071 0.03066 1.82261 A28 1.88628 -0.00007 0.00000 -0.04306 -0.04299 1.84329 A29 1.93129 -0.00003 0.00000 0.01332 0.01320 1.94449 A30 1.95519 -0.00001 0.00000 0.00165 0.00185 1.95704 A31 1.95555 -0.00001 0.00000 -0.00673 -0.00698 1.94857 A32 1.93743 0.00001 0.00000 0.00442 0.00441 1.94184 A33 2.20641 -0.00004 0.00000 -0.00649 -0.00655 2.19985 A34 1.80139 0.00006 0.00000 0.02030 0.02033 1.82172 A35 2.27016 -0.00003 0.00000 -0.01530 -0.01537 2.25479 A36 1.80811 -0.00005 0.00000 -0.00874 -0.00886 1.79925 A37 2.20144 0.00001 0.00000 -0.00429 -0.00439 2.19705 A38 2.26709 0.00004 0.00000 0.00998 0.00984 2.27693 D1 -0.07849 -0.00001 0.00000 0.00745 0.00749 -0.07100 D2 -2.14743 -0.00001 0.00000 0.00953 0.00955 -2.13789 D3 1.94411 -0.00002 0.00000 -0.00006 -0.00001 1.94409 D4 1.92218 0.00000 0.00000 0.00993 0.00994 1.93212 D5 -0.14677 0.00000 0.00000 0.01200 0.01200 -0.13477 D6 -2.33841 -0.00001 0.00000 0.00241 0.00244 -2.33598 D7 -2.26742 0.00001 0.00000 0.02034 0.02034 -2.24709 D8 1.94682 0.00002 0.00000 0.02241 0.02239 1.96921 D9 -0.24483 0.00001 0.00000 0.01282 0.01283 -0.23199 D10 -1.85162 -0.00001 0.00000 0.03228 0.03229 -1.81933 D11 1.29618 0.00001 0.00000 0.01582 0.01582 1.31200 D12 -0.05153 -0.00001 0.00000 0.02491 0.02487 -0.02666 D13 3.09627 0.00001 0.00000 0.00845 0.00840 3.10467 D14 2.70470 -0.00001 0.00000 0.02848 0.02852 2.73322 D15 -0.43068 0.00001 0.00000 0.01201 0.01205 -0.41863 D16 -2.79225 0.00000 0.00000 0.00313 0.00316 -2.78909 D17 0.24838 0.00000 0.00000 -0.01189 -0.01192 0.23646 D18 2.21288 0.00000 0.00000 0.01567 0.01561 2.22849 D19 -1.02968 0.00000 0.00000 0.00065 0.00054 -1.02915 D20 -0.50382 -0.00001 0.00000 0.00455 0.00459 -0.49923 D21 2.53681 -0.00001 0.00000 -0.01047 -0.01048 2.52632 D22 1.49816 0.00000 0.00000 0.04176 0.04181 1.53997 D23 -1.71890 -0.00001 0.00000 0.03868 0.03873 -1.68017 D24 -0.75250 0.00000 0.00000 0.03891 0.03891 -0.71359 D25 2.31362 -0.00001 0.00000 0.03582 0.03583 2.34945 D26 2.75011 0.00000 0.00000 0.03494 0.03488 2.78499 D27 -0.46696 0.00000 0.00000 0.03186 0.03181 -0.43515 D28 0.24882 -0.00002 0.00000 -0.01631 -0.01615 0.23267 D29 -2.77982 -0.00001 0.00000 0.00924 0.00922 -2.77060 D30 2.37218 -0.00003 0.00000 -0.00650 -0.00641 2.36577 D31 -0.65646 -0.00001 0.00000 0.01905 0.01896 -0.63750 D32 -1.15653 -0.00003 0.00000 0.00033 0.00043 -1.15610 D33 2.09802 -0.00001 0.00000 0.02588 0.02580 2.12382 D34 3.09632 0.00004 0.00000 0.01889 0.01890 3.11522 D35 -0.11549 0.00003 0.00000 0.01589 0.01589 -0.09960 D36 -3.13398 -0.00002 0.00000 -0.08235 -0.08235 3.06686 D37 0.01338 -0.00001 0.00000 -0.09764 -0.09764 -0.08426 D38 1.10774 0.00000 0.00000 -1.47774 -1.47912 -0.37138 D39 -3.09445 0.00000 0.00000 -1.43837 -1.43880 1.74994 D40 -1.01190 0.00001 0.00000 -1.48155 -1.47974 -2.49164 D41 2.83690 0.00000 0.00000 -0.40022 -0.39983 2.43707 D42 -1.37746 0.00001 0.00000 -0.40183 -0.40202 -1.77948 D43 0.74725 -0.00004 0.00000 -0.41594 -0.41614 0.33111 D44 -0.36976 0.00001 0.00000 0.01819 0.01823 -0.35153 D45 2.65290 -0.00001 0.00000 -0.01010 -0.01020 2.64270 D46 2.66564 0.00001 0.00000 0.00325 0.00333 2.66898 D47 -0.59488 -0.00001 0.00000 -0.02504 -0.02510 -0.61998 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 2.354987 0.001800 NO RMS Displacement 0.457009 0.001200 NO Predicted change in Energy=-3.528578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958555 -0.696128 0.181982 2 6 0 1.019654 -1.003993 -0.504230 3 1 0 -0.610181 -1.244611 1.065997 4 1 0 1.824581 -1.475701 0.070469 5 6 0 1.211025 0.454932 -0.652571 6 6 0 -1.722697 0.523940 0.541872 7 8 0 1.599205 1.241750 0.181469 8 8 0 -1.999296 0.924896 1.647624 9 8 0 -2.102747 1.210725 -0.592888 10 8 0 0.972892 0.828391 -1.957167 11 6 0 -2.943245 2.376766 -0.373711 12 1 0 -3.476573 2.377566 0.587072 13 1 0 -2.219051 3.194386 -0.449662 14 1 0 -3.650565 2.381628 -1.201611 15 6 0 1.085968 2.244533 -2.265328 16 1 0 1.584315 2.272709 -3.239045 17 1 0 0.058318 2.617702 -2.317139 18 1 0 1.664386 2.776452 -1.498927 19 6 0 -1.082877 -1.336407 -1.067227 20 1 0 -1.959347 -1.337632 -1.694944 21 6 0 0.195153 -1.804025 -1.343730 22 1 0 0.518103 -2.650134 -1.922064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116360 0.000000 3 H 1.097124 2.275933 0.000000 4 H 2.892407 1.095762 2.640558 0.000000 5 C 2.593934 1.478881 3.026337 2.150949 0.000000 6 C 1.483914 3.308988 2.154106 4.099265 3.168309 7 O 3.208973 2.418558 3.441768 2.729039 1.210533 8 O 2.420530 4.179132 2.640964 4.782501 3.977175 9 O 2.354928 3.829128 3.317880 4.804251 3.399393 10 O 3.260461 2.338984 3.992866 3.185203 1.377734 11 C 3.700063 5.210675 4.542061 6.145809 4.585757 12 H 3.994009 5.730788 4.643892 6.573947 5.216015 13 H 4.138106 5.302695 4.958869 6.199291 4.394451 14 H 4.316692 5.810311 5.247437 6.817213 5.258199 15 C 4.337843 3.695779 5.113587 4.454395 2.412322 16 H 5.194575 4.305210 5.976683 5.006115 3.183317 17 H 4.273302 4.162629 5.177834 5.057302 2.962617 18 H 4.665199 3.961927 5.284074 4.535357 2.512232 19 C 1.409233 2.201841 2.186897 3.125231 2.939867 20 H 2.221703 3.225456 3.074362 4.177782 3.788283 21 C 2.210492 1.422890 2.601594 2.182382 2.571495 22 H 3.228880 2.229706 3.489560 2.656382 3.425374 6 7 8 9 10 6 C 0.000000 7 O 3.417627 0.000000 8 O 1.208287 3.898617 0.000000 9 O 1.379779 3.782200 2.261038 0.000000 10 O 3.688373 2.266473 4.673086 3.386295 0.000000 11 C 2.400207 4.714906 2.661721 1.454004 4.498992 12 H 2.552264 5.217098 2.327524 2.154349 5.354516 13 H 2.891503 4.334765 3.097981 1.992223 4.249589 14 H 3.194904 5.547280 3.600957 2.034035 4.935562 15 C 4.327749 2.693659 5.154754 3.746160 1.453688 16 H 5.318821 3.572536 6.207931 4.660943 2.025612 17 H 3.966082 3.242008 4.776894 3.102069 2.041485 18 H 4.550934 2.276683 5.172195 4.178959 2.117331 19 C 2.541547 3.924245 3.650168 2.784423 3.115209 20 H 2.919727 4.778853 4.036507 2.780147 3.654920 21 C 3.557115 3.684337 4.605520 3.864301 2.812614 22 H 4.600751 4.554162 5.644538 4.851988 3.508304 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.094864 1.823012 0.000000 14 H 1.088919 1.797130 1.809761 0.000000 15 C 4.453117 5.382440 3.888703 4.856442 0.000000 16 H 5.359083 6.345294 4.805803 5.618449 1.094198 17 H 3.583901 4.581219 3.001074 3.880200 1.094533 18 H 4.759844 5.562370 4.044342 5.337882 1.097668 19 C 4.210652 4.718059 4.711726 4.520494 4.354591 20 H 4.063308 4.616522 4.707161 4.115397 4.736158 21 C 5.316907 5.890269 5.622442 5.685898 4.246613 22 H 6.296670 6.894270 6.619546 6.573847 4.939439 16 17 18 19 20 16 H 0.000000 17 H 1.815929 0.000000 18 H 1.813334 1.809455 0.000000 19 C 4.985622 4.301114 4.964819 0.000000 20 H 5.289268 4.483612 5.485941 1.078067 0.000000 21 C 4.705503 4.529671 4.812848 1.388698 2.232206 22 H 5.206307 5.302601 5.562449 2.240482 2.812828 21 22 21 C 0.000000 22 H 1.074554 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.392689 1.459907 0.159582 2 6 0 -1.693597 1.179923 0.378658 3 1 0 0.262214 2.176341 0.980179 4 1 0 -2.319553 1.647859 1.146713 5 6 0 -1.489425 -0.264960 0.618898 6 6 0 1.557986 0.566269 0.372878 7 8 0 -1.281702 -0.820387 1.674237 8 8 0 2.338749 0.575221 1.294989 9 8 0 1.661516 -0.349466 -0.654011 10 8 0 -1.666946 -0.964647 -0.554591 11 6 0 2.824412 -1.221077 -0.608221 12 1 0 3.657710 -0.834572 -0.005086 13 1 0 2.400481 -2.141244 -0.193128 14 1 0 3.131399 -1.346377 -1.645430 15 6 0 -1.467437 -2.403436 -0.497228 16 1 0 -2.266464 -2.814574 -1.121559 17 1 0 -0.476266 -2.580732 -0.926354 18 1 0 -1.527129 -2.775465 0.533746 19 6 0 -0.161274 1.704776 -1.112857 20 1 0 0.368392 1.676447 -2.051410 21 6 0 -1.524606 1.825690 -0.877941 22 1 0 -2.276204 2.383988 -1.405266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921254 0.8034833 0.6482679 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1456005048 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.002091 0.003735 -0.013233 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.146736576908 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9963 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 -0.000139275 0.001537690 0.007432526 2 6 0.003110952 -0.002534892 -0.002198308 3 1 0.000508090 0.001179867 0.002012304 4 1 0.000736591 0.000355932 0.000141889 5 6 0.000781583 0.001785530 -0.000152115 6 6 0.001565984 -0.000844820 -0.000956423 7 8 0.000049704 0.000103227 0.000472681 8 8 -0.001010986 -0.000854298 0.001324655 9 8 -0.007293235 -0.006364948 0.003489752 10 8 0.001307561 -0.000652417 -0.000564550 11 6 0.006024519 0.005373850 -0.002624910 12 1 0.003957645 -0.002699216 -0.000551365 13 1 -0.003787399 0.006605965 0.002081955 14 1 -0.000534175 -0.002048092 -0.002470366 15 6 -0.000930786 0.000358780 0.000507832 16 1 -0.000147098 -0.000779538 0.000308917 17 1 -0.000112153 0.000991651 -0.000270415 18 1 0.000085140 0.000192296 -0.000298847 19 6 -0.005113464 -0.001211622 -0.010789817 20 1 -0.000452476 0.000057646 -0.000577537 21 6 0.001952688 -0.000447966 0.004287570 22 1 -0.000559410 -0.000104624 -0.000605431 ------------------------------------------------------------------- Cartesian Forces: Max 0.010789817 RMS 0.002870950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013604611 RMS 0.002138340 Search for a saddle point. Step number 43 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06182 0.00005 0.00086 0.00147 0.00327 Eigenvalues --- 0.00989 0.01195 0.01403 0.01558 0.01635 Eigenvalues --- 0.02095 0.02613 0.03005 0.03608 0.03663 Eigenvalues --- 0.03812 0.04272 0.04694 0.05681 0.06013 Eigenvalues --- 0.06018 0.06043 0.06050 0.08199 0.08251 Eigenvalues --- 0.08343 0.11254 0.11401 0.12498 0.13165 Eigenvalues --- 0.13485 0.14354 0.14546 0.14944 0.15434 Eigenvalues --- 0.16179 0.17072 0.21414 0.21686 0.24021 Eigenvalues --- 0.24358 0.25900 0.25961 0.26123 0.26339 Eigenvalues --- 0.26403 0.27260 0.27687 0.27708 0.29291 Eigenvalues --- 0.33367 0.35864 0.36999 0.38260 0.40151 Eigenvalues --- 0.50257 0.50730 0.61052 0.92005 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64532 0.27362 0.24435 0.24108 0.21326 D30 A7 A2 A3 D21 1 0.16249 0.15501 0.14247 -0.13600 0.13482 RFO step: Lambda0=1.159325997D-04 Lambda=-3.10005259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04503371 RMS(Int)= 0.00133829 Iteration 2 RMS(Cart)= 0.00165873 RMS(Int)= 0.00017801 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00017800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99934 0.00395 0.00000 -0.01286 -0.01301 3.98633 R2 2.07326 0.00119 0.00000 0.00181 0.00181 2.07507 R3 2.80419 -0.00006 0.00000 0.00128 0.00128 2.80547 R4 2.66306 0.00797 0.00000 0.03156 0.03161 2.69467 R5 2.07069 0.00046 0.00000 0.00115 0.00115 2.07184 R6 2.79468 0.00211 0.00000 0.00842 0.00842 2.80310 R7 2.68887 0.00070 0.00000 0.00370 0.00373 2.69260 R8 2.28758 0.00041 0.00000 -0.00084 -0.00084 2.28674 R9 2.60354 0.00030 0.00000 -0.00148 -0.00148 2.60206 R10 2.28333 0.00116 0.00000 0.00070 0.00070 2.28403 R11 2.60740 0.00094 0.00000 -0.00116 -0.00116 2.60625 R12 2.74767 0.00199 0.00000 -0.00080 -0.00080 2.74687 R13 2.74707 0.00061 0.00000 0.00004 0.00004 2.74711 R14 2.07659 -0.00240 0.00000 -0.00257 -0.00257 2.07402 R15 2.06899 0.00228 0.00000 -0.00054 -0.00054 2.06845 R16 2.05776 0.00222 0.00000 0.01047 0.01047 2.06823 R17 2.06773 -0.00036 0.00000 0.00022 0.00022 2.06795 R18 2.06837 0.00046 0.00000 0.00031 0.00031 2.06868 R19 2.07429 -0.00007 0.00000 -0.00051 -0.00051 2.07378 R20 2.03725 0.00070 0.00000 -0.00249 -0.00249 2.03476 R21 2.62426 0.00198 0.00000 -0.00225 -0.00210 2.62216 R22 2.03061 0.00024 0.00000 0.00211 0.00211 2.03272 A1 1.46231 0.00033 0.00000 0.01458 0.01449 1.47680 A2 2.31798 0.00067 0.00000 0.00105 0.00117 2.31915 A3 1.29631 0.00011 0.00000 0.00841 0.00828 1.30459 A4 1.95966 -0.00083 0.00000 -0.01094 -0.01094 1.94871 A5 2.11196 0.00144 0.00000 0.02326 0.02312 2.13508 A6 2.14494 -0.00073 0.00000 -0.01705 -0.01700 2.12795 A7 2.18854 -0.00039 0.00000 -0.01233 -0.01229 2.17624 A8 1.58077 0.00084 0.00000 0.01967 0.01979 1.60056 A9 1.29892 -0.00014 0.00000 -0.00343 -0.00348 1.29545 A10 1.96300 -0.00057 0.00000 -0.00776 -0.00774 1.95527 A11 2.08639 0.00026 0.00000 0.00929 0.00932 2.09571 A12 2.17788 0.00022 0.00000 -0.00371 -0.00378 2.17410 A13 2.23140 -0.00003 0.00000 0.00180 0.00180 2.23320 A14 1.91774 -0.00047 0.00000 -0.00655 -0.00655 1.91119 A15 2.13134 0.00051 0.00000 0.00497 0.00497 2.13631 A16 2.23022 -0.00052 0.00000 -0.00054 -0.00060 2.22962 A17 1.93010 -0.00064 0.00000 -0.00433 -0.00440 1.92571 A18 2.12281 0.00116 0.00000 0.00506 0.00499 2.12781 A19 2.02019 0.00519 0.00000 0.02206 0.02206 2.04225 A20 2.03908 0.00116 0.00000 0.00604 0.00604 2.04512 A21 1.99647 -0.00816 0.00000 -0.05072 -0.05074 1.94573 A22 1.77835 0.01360 0.00000 0.08319 0.08350 1.86185 A23 1.83844 -0.00379 0.00000 -0.02461 -0.02497 1.81347 A24 1.96182 -0.00293 0.00000 -0.02810 -0.02750 1.93432 A25 1.92782 0.00246 0.00000 0.02084 0.02015 1.94797 A26 1.95366 -0.00081 0.00000 0.00192 0.00190 1.95555 A27 1.82261 -0.00165 0.00000 -0.00900 -0.00899 1.81361 A28 1.84329 0.00169 0.00000 0.00840 0.00839 1.85169 A29 1.94449 0.00048 0.00000 0.00363 0.00362 1.94810 A30 1.95704 -0.00014 0.00000 -0.00143 -0.00142 1.95562 A31 1.94857 0.00000 0.00000 -0.00086 -0.00086 1.94771 A32 1.94184 -0.00034 0.00000 -0.00059 -0.00062 1.94122 A33 2.19985 0.00165 0.00000 0.00699 0.00689 2.20674 A34 1.82172 -0.00299 0.00000 -0.02496 -0.02488 1.79685 A35 2.25479 0.00140 0.00000 0.01989 0.01979 2.27458 A36 1.79925 0.00261 0.00000 0.01296 0.01285 1.81210 A37 2.19705 -0.00055 0.00000 0.00462 0.00443 2.20149 A38 2.27693 -0.00192 0.00000 -0.01299 -0.01323 2.26370 D1 -0.07100 0.00057 0.00000 -0.00365 -0.00363 -0.07463 D2 -2.13789 0.00077 0.00000 -0.00477 -0.00473 -2.14262 D3 1.94409 0.00079 0.00000 0.00515 0.00520 1.94929 D4 1.93212 -0.00007 0.00000 -0.00447 -0.00447 1.92765 D5 -0.13477 0.00013 0.00000 -0.00559 -0.00557 -0.14034 D6 -2.33598 0.00015 0.00000 0.00432 0.00436 -2.33161 D7 -2.24709 -0.00083 0.00000 -0.02013 -0.02014 -2.26722 D8 1.96921 -0.00063 0.00000 -0.02125 -0.02124 1.94797 D9 -0.23199 -0.00061 0.00000 -0.01134 -0.01131 -0.24330 D10 -1.81933 -0.00018 0.00000 -0.01177 -0.01176 -1.83109 D11 1.31200 0.00027 0.00000 0.00914 0.00914 1.32114 D12 -0.02666 -0.00012 0.00000 -0.00062 -0.00071 -0.02737 D13 3.10467 0.00032 0.00000 0.02029 0.02019 3.12486 D14 2.73322 -0.00013 0.00000 -0.00816 -0.00806 2.72516 D15 -0.41863 0.00032 0.00000 0.01276 0.01284 -0.40580 D16 -2.78909 -0.00014 0.00000 -0.00705 -0.00701 -2.79610 D17 0.23646 0.00030 0.00000 0.01033 0.01031 0.24677 D18 2.22849 0.00006 0.00000 -0.02025 -0.02036 2.20813 D19 -1.02915 0.00051 0.00000 -0.00287 -0.00304 -1.03218 D20 -0.49923 0.00060 0.00000 -0.00389 -0.00383 -0.50306 D21 2.52632 0.00104 0.00000 0.01349 0.01349 2.53981 D22 1.53997 -0.00029 0.00000 -0.03730 -0.03723 1.50275 D23 -1.68017 -0.00026 0.00000 -0.03398 -0.03391 -1.71408 D24 -0.71359 -0.00011 0.00000 -0.03122 -0.03121 -0.74481 D25 2.34945 -0.00007 0.00000 -0.02790 -0.02790 2.32155 D26 2.78499 0.00010 0.00000 -0.02635 -0.02643 2.75856 D27 -0.43515 0.00014 0.00000 -0.02304 -0.02311 -0.45827 D28 0.23267 0.00129 0.00000 0.01566 0.01586 0.24853 D29 -2.77060 0.00045 0.00000 -0.01490 -0.01497 -2.78557 D30 2.36577 0.00079 0.00000 0.00005 0.00018 2.36595 D31 -0.63750 -0.00005 0.00000 -0.03051 -0.03065 -0.66815 D32 -1.15610 0.00040 0.00000 -0.00855 -0.00842 -1.16452 D33 2.12382 -0.00043 0.00000 -0.03911 -0.03925 2.08457 D34 3.11522 -0.00017 0.00000 -0.01048 -0.01048 3.10473 D35 -0.09960 -0.00016 0.00000 -0.00752 -0.00752 -0.10711 D36 3.06686 0.00161 0.00000 0.06899 0.06896 3.13582 D37 -0.08426 0.00201 0.00000 0.08837 0.08839 0.00414 D38 -0.37138 -0.00148 0.00000 0.03000 0.03108 -0.34030 D39 1.74994 -0.00034 0.00000 0.02416 0.02364 1.77358 D40 -2.49164 0.00300 0.00000 0.05154 0.05098 -2.44066 D41 2.43707 -0.00010 0.00000 -0.02048 -0.02047 2.41660 D42 -1.77948 -0.00027 0.00000 -0.02247 -0.02250 -1.80198 D43 0.33111 0.00065 0.00000 -0.01591 -0.01589 0.31522 D44 -0.35153 -0.00096 0.00000 -0.01601 -0.01600 -0.36753 D45 2.64270 0.00011 0.00000 0.01871 0.01850 2.66120 D46 2.66898 -0.00049 0.00000 0.00078 0.00089 2.66987 D47 -0.61998 0.00058 0.00000 0.03550 0.03539 -0.58459 Item Value Threshold Converged? Maximum Force 0.013605 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.174891 0.001800 NO RMS Displacement 0.045258 0.001200 NO Predicted change in Energy=-1.562181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965015 -0.713473 0.193067 2 6 0 1.009803 -0.988285 -0.495740 3 1 0 -0.622568 -1.264431 1.079046 4 1 0 1.814364 -1.453721 0.085705 5 6 0 1.207423 0.473948 -0.647753 6 6 0 -1.746112 0.492659 0.566092 7 8 0 1.565341 1.267879 0.192416 8 8 0 -2.036404 0.872047 1.676338 9 8 0 -2.143853 1.174724 -0.564698 10 8 0 1.010668 0.830123 -1.963206 11 6 0 -2.928763 2.381872 -0.365695 12 1 0 -3.385609 2.404328 0.631975 13 1 0 -2.245584 3.226455 -0.500017 14 1 0 -3.685823 2.336381 -1.154763 15 6 0 1.117583 2.242148 -2.291873 16 1 0 1.667645 2.251193 -3.237850 17 1 0 0.091455 2.604841 -2.409688 18 1 0 1.648872 2.800060 -1.510367 19 6 0 -1.096205 -1.331095 -1.085484 20 1 0 -1.973870 -1.329920 -1.709252 21 6 0 0.188944 -1.785677 -1.344614 22 1 0 0.516175 -2.614314 -1.947398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109474 0.000000 3 H 1.098081 2.284917 0.000000 4 H 2.878270 1.096370 2.638408 0.000000 5 C 2.614658 1.483337 3.058212 2.149941 0.000000 6 C 1.484592 3.303899 2.147751 4.086092 3.193296 7 O 3.213791 2.423315 3.462030 2.735051 1.210088 8 O 2.421124 4.178293 2.630632 4.771553 4.010274 9 O 2.351416 3.824776 3.311446 4.795751 3.424768 10 O 3.306891 2.336678 4.038553 3.171735 1.376950 11 C 3.708056 5.185284 4.549871 6.116599 4.563744 12 H 3.971474 5.665794 4.614549 6.497898 5.143930 13 H 4.200388 5.325560 5.029480 6.223366 4.418300 14 H 4.303609 5.791081 5.228697 6.793797 5.260188 15 C 4.387236 3.697757 5.165977 4.449475 2.416140 16 H 5.243218 4.294897 6.019989 4.979350 3.174745 17 H 4.347605 4.173382 5.258551 5.066293 2.981695 18 H 4.698831 3.973593 5.327719 4.546371 2.519877 19 C 1.425960 2.213727 2.216747 3.139766 2.959137 20 H 2.239780 3.239079 3.099179 4.193794 3.808064 21 C 2.201297 1.424862 2.608520 2.190433 2.574650 22 H 3.223153 2.234938 3.504038 2.676897 3.421149 6 7 8 9 10 6 C 0.000000 7 O 3.421450 0.000000 8 O 1.208656 3.915517 0.000000 9 O 1.379166 3.786821 2.263935 0.000000 10 O 3.756470 2.268479 4.746861 3.467792 0.000000 11 C 2.415785 4.663629 2.691797 1.453579 4.525382 12 H 2.519280 5.098690 2.293237 2.117997 5.342317 13 H 2.976525 4.340349 3.213023 2.055269 4.299594 14 H 3.181687 5.525514 3.588870 2.018736 4.997942 15 C 4.407882 2.705804 5.250858 3.841808 1.453708 16 H 5.405197 3.569887 6.306446 4.778289 2.018855 17 H 4.085735 3.275782 4.921988 3.232000 2.047907 18 H 4.600185 2.292166 5.239616 4.233293 2.119675 19 C 2.544830 3.933385 3.655882 2.765486 3.143274 20 H 2.924185 4.784445 4.039157 2.759011 3.692932 21 C 3.547683 3.685259 4.598024 3.848920 2.810746 22 H 4.592261 4.555323 5.639312 4.831606 3.479787 11 12 13 14 15 11 C 0.000000 12 H 1.097524 0.000000 13 H 1.094576 1.804704 0.000000 14 H 1.094458 1.813058 1.815272 0.000000 15 C 4.483592 5.371585 3.935797 4.937065 0.000000 16 H 5.421560 6.366661 4.874446 5.745096 1.094314 17 H 3.653674 4.624056 3.081395 3.989328 1.094699 18 H 4.737077 5.485639 4.045912 5.366603 1.097399 19 C 4.202676 4.705786 4.736571 4.490133 4.373133 20 H 4.061325 4.628062 4.721930 4.084115 4.759853 21 C 5.295927 5.851537 5.635755 5.660497 4.240642 22 H 6.271464 6.860310 6.620937 6.541746 4.905668 16 17 18 19 20 16 H 0.000000 17 H 1.815295 0.000000 18 H 1.812679 1.808988 0.000000 19 C 5.010422 4.319218 4.978194 0.000000 20 H 5.331192 4.498725 5.497322 1.076747 0.000000 21 C 4.697575 4.518909 4.815376 1.387588 2.240188 22 H 5.163749 5.256775 5.548824 2.233678 2.811887 21 22 21 C 0.000000 22 H 1.075671 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.456858 1.455750 0.153987 2 6 0 -1.627844 1.237761 0.391438 3 1 0 0.369559 2.183714 0.971439 4 1 0 -2.222293 1.731586 1.169123 5 6 0 -1.492362 -0.219036 0.635720 6 6 0 1.599536 0.531376 0.363352 7 8 0 -1.270987 -0.780336 1.684648 8 8 0 2.394929 0.532376 1.273407 9 8 0 1.670955 -0.383303 -0.666386 10 8 0 -1.754332 -0.906637 -0.528139 11 6 0 2.747727 -1.358123 -0.610026 12 1 0 3.554493 -1.027755 0.056716 13 1 0 2.306046 -2.293702 -0.252666 14 1 0 3.087983 -1.434417 -1.647448 15 6 0 -1.622223 -2.353785 -0.488430 16 1 0 -2.482487 -2.712362 -1.061921 17 1 0 -0.673360 -2.585565 -0.982699 18 1 0 -1.636808 -2.732995 0.541265 19 6 0 -0.094760 1.691847 -1.139589 20 1 0 0.429613 1.635987 -2.078364 21 6 0 -1.445696 1.865542 -0.874636 22 1 0 -2.184679 2.430715 -1.414592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1870647 0.7955579 0.6424539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2134708158 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.002868 -0.004719 0.020192 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148137165872 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9963 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 0.000372350 -0.000806394 -0.002552350 2 6 -0.001203996 0.000739936 0.000961069 3 1 -0.000257310 -0.000211183 -0.000548694 4 1 -0.000267125 -0.000159810 -0.000151779 5 6 -0.000394446 -0.000428663 -0.000255308 6 6 0.000535819 0.000622345 -0.000395768 7 8 -0.000117084 -0.000001815 -0.000079131 8 8 -0.000141189 -0.000078775 0.000289731 9 8 -0.000430332 -0.000279859 0.000313729 10 8 0.000179834 0.000037787 0.000044709 11 6 0.000116782 0.000214898 -0.000253942 12 1 0.000023390 -0.000014758 0.000067438 13 1 -0.000027878 -0.000267042 0.000125218 14 1 0.000192020 -0.000038562 -0.000021240 15 6 -0.000051069 0.000078932 0.000099837 16 1 -0.000056995 -0.000029286 -0.000035011 17 1 0.000018537 0.000131687 0.000037547 18 1 0.000035751 -0.000147450 -0.000064074 19 6 0.001759759 0.000796688 0.003187370 20 1 0.000129412 -0.000055491 0.000176527 21 6 -0.000601252 -0.000150452 -0.001123563 22 1 0.000185022 0.000047267 0.000177685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187370 RMS 0.000657154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520021 RMS 0.000365535 Search for a saddle point. Step number 44 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06350 0.00010 0.00122 0.00150 0.00345 Eigenvalues --- 0.00998 0.01187 0.01414 0.01438 0.01650 Eigenvalues --- 0.02102 0.02616 0.03012 0.03615 0.03682 Eigenvalues --- 0.03821 0.04290 0.04726 0.05793 0.06003 Eigenvalues --- 0.06018 0.06043 0.06053 0.08216 0.08326 Eigenvalues --- 0.08455 0.11273 0.11403 0.12522 0.13233 Eigenvalues --- 0.13637 0.14428 0.14549 0.15037 0.15402 Eigenvalues --- 0.16197 0.17069 0.21406 0.21689 0.24063 Eigenvalues --- 0.24360 0.25909 0.26060 0.26192 0.26370 Eigenvalues --- 0.26411 0.27261 0.27689 0.27708 0.29636 Eigenvalues --- 0.33366 0.35918 0.37001 0.38281 0.40163 Eigenvalues --- 0.50281 0.50732 0.61077 0.92007 0.92367 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64508 0.27108 0.24879 0.23939 0.21562 D30 A7 A2 D31 A3 1 0.15995 0.15538 0.14223 0.13765 -0.13432 RFO step: Lambda0=1.513260582D-05 Lambda=-1.29116006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02704898 RMS(Int)= 0.00070478 Iteration 2 RMS(Cart)= 0.00078543 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98633 -0.00144 0.00000 0.00373 0.00372 3.99005 R2 2.07507 -0.00042 0.00000 -0.00079 -0.00079 2.07428 R3 2.80547 0.00002 0.00000 0.00059 0.00059 2.80606 R4 2.69467 -0.00252 0.00000 -0.00859 -0.00859 2.68609 R5 2.07184 -0.00021 0.00000 -0.00061 -0.00061 2.07123 R6 2.80310 -0.00038 0.00000 -0.00129 -0.00129 2.80181 R7 2.69260 -0.00030 0.00000 -0.00166 -0.00166 2.69094 R8 2.28674 -0.00009 0.00000 -0.00020 -0.00020 2.28653 R9 2.60206 -0.00008 0.00000 0.00079 0.00079 2.60285 R10 2.28403 0.00028 0.00000 0.00010 0.00010 2.28413 R11 2.60625 -0.00034 0.00000 -0.00109 -0.00109 2.60516 R12 2.74687 -0.00026 0.00000 -0.00078 -0.00078 2.74608 R13 2.74711 0.00002 0.00000 0.00029 0.00029 2.74740 R14 2.07402 0.00005 0.00000 0.00076 0.00076 2.07478 R15 2.06845 -0.00024 0.00000 -0.00062 -0.00062 2.06783 R16 2.06823 -0.00012 0.00000 -0.00065 -0.00065 2.06757 R17 2.06795 0.00000 0.00000 0.00013 0.00013 2.06808 R18 2.06868 0.00002 0.00000 -0.00007 -0.00007 2.06861 R19 2.07378 -0.00010 0.00000 -0.00094 -0.00094 2.07284 R20 2.03476 -0.00021 0.00000 0.00065 0.00065 2.03541 R21 2.62216 -0.00070 0.00000 0.00084 0.00084 2.62300 R22 2.03272 -0.00008 0.00000 -0.00054 -0.00054 2.03218 A1 1.47680 0.00002 0.00000 -0.00255 -0.00256 1.47424 A2 2.31915 -0.00026 0.00000 -0.00177 -0.00175 2.31740 A3 1.30459 -0.00005 0.00000 -0.00298 -0.00298 1.30161 A4 1.94871 0.00012 0.00000 0.00137 0.00136 1.95008 A5 2.13508 -0.00030 0.00000 -0.00398 -0.00399 2.13108 A6 2.12795 0.00023 0.00000 0.00478 0.00478 2.13273 A7 2.17624 0.00008 0.00000 0.00523 0.00524 2.18149 A8 1.60056 -0.00026 0.00000 -0.00436 -0.00436 1.59621 A9 1.29545 0.00010 0.00000 0.00059 0.00058 1.29603 A10 1.95527 0.00026 0.00000 0.00135 0.00135 1.95662 A11 2.09571 -0.00016 0.00000 -0.00235 -0.00235 2.09336 A12 2.17410 -0.00008 0.00000 0.00064 0.00064 2.17474 A13 2.23320 -0.00011 0.00000 0.00162 0.00162 2.23482 A14 1.91119 0.00033 0.00000 0.00065 0.00065 1.91184 A15 2.13631 -0.00023 0.00000 -0.00226 -0.00226 2.13405 A16 2.22962 -0.00001 0.00000 -0.00001 -0.00001 2.22961 A17 1.92571 -0.00022 0.00000 -0.00152 -0.00153 1.92418 A18 2.12781 0.00023 0.00000 0.00150 0.00150 2.12930 A19 2.04225 0.00026 0.00000 0.00252 0.00252 2.04477 A20 2.04512 -0.00029 0.00000 -0.00341 -0.00341 2.04170 A21 1.94573 0.00000 0.00000 0.00197 0.00197 1.94770 A22 1.86185 -0.00021 0.00000 -0.00028 -0.00028 1.86157 A23 1.81347 -0.00011 0.00000 -0.00346 -0.00346 1.81001 A24 1.93432 0.00002 0.00000 -0.00143 -0.00143 1.93289 A25 1.94797 0.00016 0.00000 0.00156 0.00156 1.94953 A26 1.95555 0.00011 0.00000 0.00154 0.00154 1.95709 A27 1.81361 -0.00005 0.00000 -0.00190 -0.00190 1.81171 A28 1.85169 0.00024 0.00000 0.00676 0.00676 1.85845 A29 1.94810 -0.00019 0.00000 -0.00491 -0.00491 1.94319 A30 1.95562 -0.00002 0.00000 -0.00016 -0.00016 1.95546 A31 1.94771 0.00003 0.00000 0.00122 0.00122 1.94893 A32 1.94122 0.00000 0.00000 -0.00093 -0.00092 1.94030 A33 2.20674 -0.00049 0.00000 -0.00127 -0.00127 2.20547 A34 1.79685 0.00092 0.00000 0.00596 0.00597 1.80281 A35 2.27458 -0.00044 0.00000 -0.00466 -0.00466 2.26991 A36 1.81210 -0.00090 0.00000 -0.00437 -0.00437 1.80773 A37 2.20149 0.00021 0.00000 -0.00004 -0.00005 2.20144 A38 2.26370 0.00066 0.00000 0.00420 0.00419 2.26789 D1 -0.07463 -0.00010 0.00000 -0.00157 -0.00157 -0.07620 D2 -2.14262 -0.00026 0.00000 -0.00194 -0.00194 -2.14456 D3 1.94929 -0.00024 0.00000 -0.00394 -0.00394 1.94536 D4 1.92765 0.00000 0.00000 -0.00272 -0.00272 1.92493 D5 -0.14034 -0.00015 0.00000 -0.00309 -0.00309 -0.14343 D6 -2.33161 -0.00013 0.00000 -0.00509 -0.00509 -2.33670 D7 -2.26722 0.00021 0.00000 0.00079 0.00079 -2.26644 D8 1.94797 0.00006 0.00000 0.00042 0.00042 1.94839 D9 -0.24330 0.00008 0.00000 -0.00158 -0.00158 -0.24488 D10 -1.83109 -0.00003 0.00000 0.00516 0.00515 -1.82594 D11 1.32114 0.00000 0.00000 0.00851 0.00851 1.32965 D12 -0.02737 -0.00004 0.00000 0.00165 0.00164 -0.02573 D13 3.12486 0.00000 0.00000 0.00501 0.00500 3.12986 D14 2.72516 0.00002 0.00000 0.00624 0.00625 2.73141 D15 -0.40580 0.00005 0.00000 0.00960 0.00961 -0.39619 D16 -2.79610 0.00007 0.00000 0.00168 0.00168 -2.79442 D17 0.24677 0.00002 0.00000 0.00176 0.00176 0.24853 D18 2.20813 -0.00006 0.00000 0.00526 0.00525 2.21338 D19 -1.03218 -0.00011 0.00000 0.00533 0.00533 -1.02685 D20 -0.50306 -0.00023 0.00000 -0.00129 -0.00130 -0.50435 D21 2.53981 -0.00028 0.00000 -0.00122 -0.00121 2.53860 D22 1.50275 0.00003 0.00000 -0.02203 -0.02203 1.48072 D23 -1.71408 0.00004 0.00000 -0.02190 -0.02189 -1.73597 D24 -0.74481 -0.00001 0.00000 -0.02611 -0.02612 -0.77092 D25 2.32155 -0.00001 0.00000 -0.02598 -0.02598 2.29556 D26 2.75856 -0.00002 0.00000 -0.02455 -0.02455 2.73401 D27 -0.45827 -0.00001 0.00000 -0.02442 -0.02442 -0.48269 D28 0.24853 -0.00031 0.00000 0.00025 0.00024 0.24877 D29 -2.78557 -0.00013 0.00000 0.00201 0.00200 -2.78357 D30 2.36595 -0.00017 0.00000 0.00654 0.00654 2.37249 D31 -0.66815 0.00001 0.00000 0.00830 0.00829 -0.65985 D32 -1.16452 -0.00008 0.00000 0.00563 0.00563 -1.15889 D33 2.08457 0.00010 0.00000 0.00739 0.00739 2.09196 D34 3.10473 0.00018 0.00000 0.01688 0.01688 3.12161 D35 -0.10711 0.00019 0.00000 0.01719 0.01719 -0.08992 D36 3.13582 0.00020 0.00000 0.01962 0.01962 -3.12775 D37 0.00414 0.00024 0.00000 0.02275 0.02276 0.02689 D38 -0.34030 -0.00005 0.00000 -0.04275 -0.04275 -0.38305 D39 1.77358 -0.00016 0.00000 -0.04352 -0.04352 1.73006 D40 -2.44066 -0.00018 0.00000 -0.04355 -0.04355 -2.48421 D41 2.41660 0.00009 0.00000 0.07743 0.07743 2.49403 D42 -1.80198 0.00015 0.00000 0.07933 0.07933 -1.72265 D43 0.31522 0.00019 0.00000 0.07967 0.07966 0.39489 D44 -0.36753 0.00016 0.00000 -0.00256 -0.00257 -0.37010 D45 2.66120 -0.00007 0.00000 -0.00480 -0.00482 2.65638 D46 2.66987 0.00010 0.00000 -0.00216 -0.00217 2.66770 D47 -0.58459 -0.00013 0.00000 -0.00441 -0.00442 -0.58900 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.144979 0.001800 NO RMS Displacement 0.027066 0.001200 NO Predicted change in Energy=-5.893170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969889 -0.717156 0.194580 2 6 0 1.007384 -0.981656 -0.497252 3 1 0 -0.621187 -1.266856 1.078379 4 1 0 1.818700 -1.441071 0.078965 5 6 0 1.190222 0.481819 -0.649178 6 6 0 -1.754480 0.486383 0.569880 7 8 0 1.521372 1.283499 0.194447 8 8 0 -2.040555 0.866319 1.681091 9 8 0 -2.163753 1.160761 -0.560703 10 8 0 1.015629 0.833297 -1.969453 11 6 0 -2.932145 2.378518 -0.364924 12 1 0 -3.409687 2.400488 0.623465 13 1 0 -2.232274 3.212331 -0.475890 14 1 0 -3.671535 2.350903 -1.170916 15 6 0 1.134526 2.244648 -2.297588 16 1 0 1.628018 2.244946 -3.274387 17 1 0 0.114347 2.637696 -2.352658 18 1 0 1.725591 2.780930 -1.545102 19 6 0 -1.094608 -1.335705 -1.079103 20 1 0 -1.971975 -1.339858 -1.703874 21 6 0 0.191479 -1.786703 -1.342197 22 1 0 0.523288 -2.615787 -1.941342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111445 0.000000 3 H 1.097664 2.283899 0.000000 4 H 2.883340 1.096048 2.642391 0.000000 5 C 2.610661 1.482657 3.053444 2.150042 0.000000 6 C 1.484904 3.304815 2.148668 4.089461 3.187067 7 O 3.195153 2.423543 3.446187 2.743177 1.209981 8 O 2.421454 4.177335 2.632168 4.773333 4.001989 9 O 2.349965 3.827543 3.310502 4.799858 3.423147 10 O 3.321027 2.336985 4.047109 3.164440 1.377369 11 C 3.707653 5.179592 4.551088 6.112023 4.546667 12 H 3.981992 5.674982 4.629480 6.510767 5.143936 13 H 4.181389 5.299563 5.007441 6.194546 4.381690 14 H 4.310041 5.783775 5.239478 6.788516 5.234727 15 C 4.405876 3.696811 5.177871 4.438538 2.414109 16 H 5.249466 4.302165 6.028122 4.986787 3.192492 17 H 4.349600 4.164104 5.249624 5.045191 2.950790 18 H 4.746442 3.971255 5.364196 4.524550 2.524918 19 C 1.421416 2.209586 2.209886 3.136812 2.951047 20 H 2.235187 3.234320 3.093686 4.190224 3.798734 21 C 2.203268 1.423985 2.605736 2.187924 2.573705 22 H 3.224367 2.233860 3.499737 2.672020 3.421937 6 7 8 9 10 6 C 0.000000 7 O 3.392279 0.000000 8 O 1.208711 3.882200 0.000000 9 O 1.378589 3.763703 2.264402 0.000000 10 O 3.773866 2.267360 4.761074 3.492889 0.000000 11 C 2.416801 4.620150 2.695896 1.453165 4.532896 12 H 2.531082 5.074156 2.312308 2.119323 5.363090 13 H 2.958498 4.273126 3.192663 2.054465 4.294113 14 H 3.190909 5.474473 3.605278 2.015491 4.991022 15 C 4.433985 2.698833 5.273596 3.882038 1.453864 16 H 5.414077 3.601189 6.317896 4.787177 2.017579 17 H 4.081898 3.209566 4.904336 3.253025 2.053050 18 H 4.674291 2.304352 5.315818 4.326775 2.115986 19 C 2.544520 3.914781 3.655462 2.764806 3.154424 20 H 2.924452 4.763308 4.041029 2.756214 3.703905 21 C 3.551017 3.681852 4.600085 3.852973 2.817281 22 H 4.595425 4.556556 5.640956 4.836183 3.484160 11 12 13 14 15 11 C 0.000000 12 H 1.097926 0.000000 13 H 1.094247 1.803877 0.000000 14 H 1.094112 1.814064 1.815651 0.000000 15 C 4.504545 5.404323 3.948460 4.937499 0.000000 16 H 5.410906 6.371492 4.865107 5.702726 1.094381 17 H 3.646830 4.618700 3.059263 3.976388 1.094662 18 H 4.821749 5.587352 4.122380 5.427146 1.096901 19 C 4.205002 4.713540 4.726814 4.498895 4.390065 20 H 4.067067 4.633974 4.722089 4.098081 4.780327 21 C 5.297279 5.862149 5.622758 5.663215 4.248988 22 H 6.274408 6.870920 6.611175 6.546610 4.911654 16 17 18 19 20 16 H 0.000000 17 H 1.815224 0.000000 18 H 1.813071 1.807974 0.000000 19 C 5.005300 4.344126 5.011722 0.000000 20 H 5.317638 4.538127 5.538781 1.077093 0.000000 21 C 4.695870 4.538975 4.822649 1.388034 2.238530 22 H 5.159861 5.285405 5.543203 2.235991 2.812601 21 22 21 C 0.000000 22 H 1.075385 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.470560 1.454558 0.152922 2 6 0 -1.616125 1.246200 0.398954 3 1 0 0.387578 2.180507 0.972053 4 1 0 -2.209216 1.737601 1.178754 5 6 0 -1.480778 -0.211112 0.636007 6 6 0 1.608196 0.522430 0.357526 7 8 0 -1.234021 -0.777645 1.676299 8 8 0 2.403910 0.514519 1.267338 9 8 0 1.674895 -0.383765 -0.679233 10 8 0 -1.776701 -0.895661 -0.521994 11 6 0 2.728909 -1.382411 -0.620489 12 1 0 3.555839 -1.059623 0.025604 13 1 0 2.271515 -2.299034 -0.235820 14 1 0 3.046294 -1.485948 -1.662424 15 6 0 -1.669286 -2.344863 -0.477319 16 1 0 -2.500114 -2.687643 -1.101736 17 1 0 -0.697054 -2.597760 -0.912169 18 1 0 -1.753324 -2.719806 0.550080 19 6 0 -0.087674 1.697819 -1.131455 20 1 0 0.430485 1.641730 -2.074054 21 6 0 -1.437340 1.880175 -0.863521 22 1 0 -2.175448 2.453618 -1.395322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1874699 0.7959919 0.6412653 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2083545243 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000721 -0.002738 0.004117 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148206659717 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9963 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 -0.000145746 -0.000041389 -0.000263613 2 6 0.000201632 -0.000102939 0.000080809 3 1 0.000051628 0.000051655 0.000038983 4 1 -0.000011273 -0.000034622 0.000042379 5 6 -0.000432249 -0.000003523 -0.000102754 6 6 -0.000111452 0.000149640 0.000100711 7 8 0.000231733 0.000076928 0.000116979 8 8 0.000043980 0.000063919 -0.000106690 9 8 -0.000108743 -0.000237725 0.000111186 10 8 0.000410285 -0.000153301 -0.000270923 11 6 0.000096003 0.000143583 0.000201569 12 1 0.000212590 -0.000338318 -0.000219636 13 1 -0.000053273 0.000110310 0.000055161 14 1 -0.000017005 0.000066523 -0.000089704 15 6 -0.000351207 0.000086331 0.000233545 16 1 -0.000122217 -0.000293958 0.000047046 17 1 0.000063604 0.000137042 -0.000012168 18 1 0.000113260 0.000186204 -0.000010056 19 6 -0.000295260 -0.000141227 0.000172996 20 1 0.000009716 0.000082175 -0.000038369 21 6 0.000252518 0.000262361 -0.000241246 22 1 -0.000038521 -0.000069669 0.000153795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432249 RMS 0.000168506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638485 RMS 0.000138029 Search for a saddle point. Step number 45 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06345 -0.00039 0.00018 0.00134 0.00449 Eigenvalues --- 0.00997 0.01227 0.01422 0.01484 0.01645 Eigenvalues --- 0.02100 0.02618 0.03014 0.03620 0.03686 Eigenvalues --- 0.03825 0.04290 0.04724 0.05784 0.06006 Eigenvalues --- 0.06018 0.06043 0.06054 0.08215 0.08324 Eigenvalues --- 0.08455 0.11274 0.11404 0.12524 0.13231 Eigenvalues --- 0.13635 0.14434 0.14559 0.14931 0.15364 Eigenvalues --- 0.16201 0.17070 0.21422 0.21690 0.24064 Eigenvalues --- 0.24360 0.25890 0.26054 0.26188 0.26370 Eigenvalues --- 0.26401 0.27261 0.27689 0.27708 0.29635 Eigenvalues --- 0.33365 0.35919 0.37001 0.38281 0.40159 Eigenvalues --- 0.50287 0.50733 0.61058 0.92006 0.92366 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64473 0.27111 0.24829 0.23946 0.21512 D30 A7 A2 D31 A3 1 0.16023 0.15562 0.14240 0.13741 -0.13466 RFO step: Lambda0=1.043114211D-07 Lambda=-5.58959052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08808492 RMS(Int)= 0.02879623 Iteration 2 RMS(Cart)= 0.05578332 RMS(Int)= 0.00329161 Iteration 3 RMS(Cart)= 0.00341552 RMS(Int)= 0.00002880 Iteration 4 RMS(Cart)= 0.00000841 RMS(Int)= 0.00002816 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99005 0.00008 0.00000 0.00342 0.00340 3.99345 R2 2.07428 0.00002 0.00000 0.00105 0.00105 2.07533 R3 2.80606 -0.00005 0.00000 -0.00165 -0.00165 2.80441 R4 2.68609 -0.00008 0.00000 0.00824 0.00826 2.69435 R5 2.07123 0.00003 0.00000 0.00023 0.00023 2.07146 R6 2.80181 0.00002 0.00000 0.00397 0.00397 2.80579 R7 2.69094 -0.00004 0.00000 -0.00074 -0.00074 2.69020 R8 2.28653 0.00020 0.00000 -0.00045 -0.00045 2.28608 R9 2.60285 -0.00001 0.00000 0.00027 0.00027 2.60312 R10 2.28413 -0.00009 0.00000 0.00009 0.00009 2.28422 R11 2.60516 -0.00021 0.00000 0.00143 0.00143 2.60659 R12 2.74608 -0.00015 0.00000 0.00046 0.00046 2.74654 R13 2.74740 0.00003 0.00000 -0.00100 -0.00100 2.74641 R14 2.07478 -0.00030 0.00000 -0.00169 -0.00169 2.07309 R15 2.06783 0.00004 0.00000 0.00103 0.00103 2.06886 R16 2.06757 0.00008 0.00000 0.00009 0.00009 2.06766 R17 2.06808 -0.00010 0.00000 0.00131 0.00131 2.06939 R18 2.06861 -0.00001 0.00000 -0.00121 -0.00121 2.06741 R19 2.07284 0.00015 0.00000 -0.00069 -0.00069 2.07215 R20 2.03541 0.00001 0.00000 -0.00081 -0.00081 2.03460 R21 2.62300 0.00017 0.00000 0.00041 0.00043 2.62343 R22 2.03218 -0.00004 0.00000 0.00079 0.00079 2.03297 A1 1.47424 -0.00002 0.00000 0.00474 0.00471 1.47896 A2 2.31740 -0.00005 0.00000 -0.00766 -0.00766 2.30974 A3 1.30161 0.00006 0.00000 0.00415 0.00412 1.30573 A4 1.95008 -0.00001 0.00000 -0.00412 -0.00411 1.94596 A5 2.13108 0.00003 0.00000 0.00895 0.00893 2.14001 A6 2.13273 -0.00001 0.00000 -0.00363 -0.00363 2.12910 A7 2.18149 0.00003 0.00000 -0.00632 -0.00629 2.17519 A8 1.59621 -0.00004 0.00000 0.00964 0.00965 1.60586 A9 1.29603 -0.00003 0.00000 -0.00446 -0.00445 1.29158 A10 1.95662 0.00006 0.00000 -0.00089 -0.00088 1.95574 A11 2.09336 0.00001 0.00000 0.00670 0.00669 2.10005 A12 2.17474 -0.00007 0.00000 -0.00649 -0.00648 2.16825 A13 2.23482 0.00002 0.00000 0.00403 0.00403 2.23885 A14 1.91184 -0.00012 0.00000 -0.00489 -0.00489 1.90694 A15 2.13405 0.00009 0.00000 0.00074 0.00074 2.13479 A16 2.22961 0.00007 0.00000 0.00044 0.00044 2.23005 A17 1.92418 0.00002 0.00000 0.00340 0.00340 1.92758 A18 2.12930 -0.00009 0.00000 -0.00378 -0.00379 2.12552 A19 2.04477 -0.00064 0.00000 -0.00858 -0.00858 2.03619 A20 2.04170 0.00016 0.00000 -0.00113 -0.00113 2.04058 A21 1.94770 -0.00061 0.00000 -0.00323 -0.00325 1.94444 A22 1.86157 0.00029 0.00000 0.01756 0.01757 1.87914 A23 1.81001 0.00012 0.00000 -0.01621 -0.01621 1.79380 A24 1.93289 0.00010 0.00000 -0.00129 -0.00131 1.93158 A25 1.94953 0.00011 0.00000 0.00287 0.00282 1.95235 A26 1.95709 -0.00003 0.00000 0.00011 0.00016 1.95725 A27 1.81171 -0.00057 0.00000 -0.02149 -0.02149 1.79022 A28 1.85845 0.00027 0.00000 0.02664 0.02667 1.88511 A29 1.94319 0.00030 0.00000 -0.00587 -0.00592 1.93727 A30 1.95546 0.00000 0.00000 -0.00242 -0.00233 1.95313 A31 1.94893 0.00007 0.00000 0.00686 0.00678 1.95571 A32 1.94030 -0.00007 0.00000 -0.00391 -0.00393 1.93637 A33 2.20547 0.00003 0.00000 0.00198 0.00197 2.20744 A34 1.80281 -0.00006 0.00000 -0.00941 -0.00939 1.79342 A35 2.26991 0.00003 0.00000 0.00717 0.00715 2.27707 A36 1.80773 0.00005 0.00000 0.00999 0.00999 1.81772 A37 2.20144 -0.00002 0.00000 -0.00054 -0.00054 2.20090 A38 2.26789 -0.00003 0.00000 -0.00907 -0.00908 2.25881 D1 -0.07620 0.00004 0.00000 0.00193 0.00194 -0.07426 D2 -2.14456 -0.00003 0.00000 -0.00214 -0.00213 -2.14669 D3 1.94536 0.00003 0.00000 0.00709 0.00712 1.95247 D4 1.92493 -0.00002 0.00000 -0.00165 -0.00166 1.92327 D5 -0.14343 -0.00008 0.00000 -0.00573 -0.00573 -0.14916 D6 -2.33670 -0.00002 0.00000 0.00351 0.00352 -2.33318 D7 -2.26644 0.00001 0.00000 -0.00452 -0.00454 -2.27098 D8 1.94839 -0.00005 0.00000 -0.00860 -0.00861 1.93978 D9 -0.24488 0.00001 0.00000 0.00063 0.00064 -0.24424 D10 -1.82594 0.00005 0.00000 0.01328 0.01329 -1.81265 D11 1.32965 -0.00003 0.00000 0.00826 0.00826 1.33791 D12 -0.02573 -0.00002 0.00000 0.01130 0.01131 -0.01442 D13 3.12986 -0.00010 0.00000 0.00628 0.00629 3.13614 D14 2.73141 0.00000 0.00000 0.01652 0.01651 2.74792 D15 -0.39619 -0.00008 0.00000 0.01150 0.01149 -0.38470 D16 -2.79442 0.00002 0.00000 0.00066 0.00065 -2.79377 D17 0.24853 -0.00004 0.00000 -0.00164 -0.00163 0.24690 D18 2.21338 0.00001 0.00000 -0.00416 -0.00417 2.20921 D19 -1.02685 -0.00005 0.00000 -0.00646 -0.00646 -1.03331 D20 -0.50435 0.00000 0.00000 -0.00670 -0.00672 -0.51107 D21 2.53860 -0.00006 0.00000 -0.00900 -0.00900 2.52960 D22 1.48072 0.00011 0.00000 -0.02133 -0.02129 1.45944 D23 -1.73597 0.00010 0.00000 -0.02321 -0.02316 -1.75914 D24 -0.77092 0.00008 0.00000 -0.01905 -0.01906 -0.78999 D25 2.29556 0.00006 0.00000 -0.02093 -0.02094 2.27462 D26 2.73401 0.00005 0.00000 -0.01861 -0.01864 2.71537 D27 -0.48269 0.00004 0.00000 -0.02048 -0.02052 -0.50320 D28 0.24877 -0.00003 0.00000 0.00100 0.00100 0.24977 D29 -2.78357 0.00003 0.00000 -0.00186 -0.00187 -2.78544 D30 2.37249 -0.00001 0.00000 -0.00838 -0.00839 2.36410 D31 -0.65985 0.00005 0.00000 -0.01123 -0.01126 -0.67111 D32 -1.15889 0.00002 0.00000 -0.01059 -0.01059 -1.16948 D33 2.09196 0.00008 0.00000 -0.01345 -0.01347 2.07849 D34 3.12161 -0.00009 0.00000 -0.01703 -0.01703 3.10458 D35 -0.08992 -0.00010 0.00000 -0.01859 -0.01859 -0.10851 D36 -3.12775 -0.00002 0.00000 -0.01637 -0.01637 3.13906 D37 0.02689 -0.00010 0.00000 -0.02109 -0.02108 0.00581 D38 -0.38305 -0.00014 0.00000 -0.29577 -0.29574 -0.67879 D39 1.73006 -0.00019 0.00000 -0.28796 -0.28791 1.44215 D40 -2.48421 -0.00003 0.00000 -0.28777 -0.28785 -2.77206 D41 2.49403 0.00014 0.00000 0.32795 0.32810 2.82214 D42 -1.72265 -0.00002 0.00000 0.32683 0.32674 -1.39591 D43 0.39489 0.00024 0.00000 0.33560 0.33555 0.73044 D44 -0.37010 0.00003 0.00000 0.00068 0.00067 -0.36943 D45 2.65638 -0.00003 0.00000 0.00453 0.00450 2.66088 D46 2.66770 -0.00003 0.00000 -0.00221 -0.00223 2.66547 D47 -0.58900 -0.00009 0.00000 0.00163 0.00160 -0.58740 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.588034 0.001800 NO RMS Displacement 0.138919 0.001200 NO Predicted change in Energy=-3.553367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973110 -0.714558 0.202896 2 6 0 1.010641 -0.967825 -0.480026 3 1 0 -0.628539 -1.257161 1.093364 4 1 0 1.818296 -1.420881 0.106505 5 6 0 1.195749 0.495944 -0.646232 6 6 0 -1.757602 0.490471 0.570080 7 8 0 1.504051 1.312230 0.191686 8 8 0 -2.037284 0.882378 1.678810 9 8 0 -2.173123 1.158495 -0.562919 10 8 0 1.055653 0.823462 -1.976886 11 6 0 -2.959263 2.363663 -0.358103 12 1 0 -3.661528 2.246641 0.476531 13 1 0 -2.262707 3.185848 -0.164716 14 1 0 -3.478467 2.479304 -1.314261 15 6 0 1.158759 2.231387 -2.322285 16 1 0 1.354386 2.198903 -3.399254 17 1 0 0.199582 2.706336 -2.095809 18 1 0 1.974620 2.712733 -1.769956 19 6 0 -1.094407 -1.334178 -1.075474 20 1 0 -1.969414 -1.341520 -1.702779 21 6 0 0.198236 -1.773574 -1.327010 22 1 0 0.533938 -2.600352 -1.927921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113243 0.000000 3 H 1.098217 2.290455 0.000000 4 H 2.880994 1.096168 2.643425 0.000000 5 C 2.624935 1.484759 3.070439 2.151371 0.000000 6 C 1.484031 3.300382 2.145420 4.081080 3.194014 7 O 3.200675 2.427613 3.458718 2.752436 1.209744 8 O 2.420949 4.168174 2.627724 4.758428 4.000957 9 O 2.352623 3.829421 3.311255 4.799243 3.434416 10 O 3.351542 2.334807 4.073319 3.155823 1.377511 11 C 3.706073 5.183997 4.544161 6.112586 4.564594 12 H 4.008886 5.751257 4.675054 6.604249 5.283813 13 H 4.124484 5.297852 4.898326 6.160366 4.407762 14 H 4.333513 5.721079 5.280144 6.729466 5.121355 15 C 4.427188 3.694701 5.199140 4.435434 2.412941 16 H 5.184687 4.320673 6.004997 5.060474 3.241044 17 H 4.285064 4.094879 5.154214 4.950187 2.824793 18 H 4.932300 4.017422 5.543924 4.542280 2.604525 19 C 1.425787 2.218108 2.219645 3.144588 2.962838 20 H 2.239933 3.242762 3.102174 4.198399 3.809307 21 C 2.198676 1.423592 2.609300 2.191792 2.570837 22 H 3.219906 2.233559 3.504808 2.679481 3.415811 6 7 8 9 10 6 C 0.000000 7 O 3.384796 0.000000 8 O 1.208758 3.864888 0.000000 9 O 1.379347 3.756949 2.262751 0.000000 10 O 3.809504 2.267744 4.788929 3.540698 0.000000 11 C 2.411299 4.618327 2.682026 1.453409 4.594805 12 H 2.591875 5.257134 2.438208 2.116569 5.504225 13 H 2.839033 4.222077 2.958949 2.068030 4.458290 14 H 3.235363 5.334362 3.685873 2.003241 4.872282 15 C 4.461134 2.698912 5.295590 3.917640 1.453335 16 H 5.325300 3.701816 6.246871 4.644412 2.001052 17 H 3.980903 2.979565 4.751646 3.221070 2.071767 18 H 4.933933 2.455786 5.598174 4.590900 2.111082 19 C 2.544999 3.919330 3.658991 2.764011 3.176588 20 H 2.926934 4.764068 4.047897 2.755151 3.730055 21 C 3.542619 3.678828 4.592013 3.847624 2.811067 22 H 4.587413 4.554355 5.634634 4.829114 3.463680 11 12 13 14 15 11 C 0.000000 12 H 1.097034 0.000000 13 H 1.094795 1.802777 0.000000 14 H 1.094159 1.815098 1.816241 0.000000 15 C 4.564385 5.573936 4.156024 4.751993 0.000000 16 H 5.280465 6.339036 4.951733 5.270890 1.095074 17 H 3.621512 4.662233 3.165742 3.767015 1.094024 18 H 5.143771 6.085237 4.555829 5.477071 1.096536 19 C 4.203134 4.671305 4.756578 4.503710 4.398243 20 H 4.064030 4.526316 4.790482 4.126364 4.789041 21 C 5.293894 5.857701 5.657123 5.621857 4.237085 22 H 6.269628 6.846653 6.664100 6.502221 4.887905 16 17 18 19 20 16 H 0.000000 17 H 1.813844 0.000000 18 H 1.817506 1.804711 0.000000 19 C 4.886635 4.363628 5.126278 0.000000 20 H 5.143954 4.609139 5.656579 1.076663 0.000000 21 C 4.627251 4.545399 4.845482 1.388260 2.242003 22 H 5.086334 5.319861 5.507213 2.231899 2.811071 21 22 21 C 0.000000 22 H 1.075803 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.498467 1.451996 0.152972 2 6 0 -1.590655 1.265356 0.410909 3 1 0 0.433282 2.177297 0.975024 4 1 0 -2.168318 1.764982 1.197206 5 6 0 -1.484149 -0.197525 0.641441 6 6 0 1.619418 0.500633 0.354777 7 8 0 -1.225109 -0.776963 1.671310 8 8 0 2.410353 0.471404 1.268376 9 8 0 1.676979 -0.403643 -0.685210 10 8 0 -1.829200 -0.865696 -0.512691 11 6 0 2.732996 -1.400445 -0.625126 12 1 0 3.667381 -0.971358 -0.242642 13 1 0 2.386978 -2.212414 0.022602 14 1 0 2.826913 -1.716658 -1.668378 15 6 0 -1.736496 -2.315829 -0.486120 16 1 0 -2.357259 -2.610027 -1.338931 17 1 0 -0.687430 -2.590401 -0.630895 18 1 0 -2.119687 -2.716781 0.459816 19 6 0 -0.060440 1.698380 -1.135355 20 1 0 0.453720 1.633885 -2.079116 21 6 0 -1.405939 1.892313 -0.853773 22 1 0 -2.138984 2.471391 -1.387313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1918647 0.7889707 0.6381523 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8183823774 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000781 -0.000829 0.007286 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148277138666 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9963 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 0.000723911 -0.000175316 -0.002525937 2 6 -0.001610540 0.001876872 0.001395564 3 1 -0.000067521 -0.000471605 -0.000998842 4 1 -0.000324401 -0.000230866 -0.000347445 5 6 -0.000371822 -0.000325431 0.000482032 6 6 -0.000052910 0.000974154 0.000458522 7 8 -0.000105170 -0.000370151 -0.000657833 8 8 -0.000240851 -0.000139021 -0.000237093 9 8 -0.000883135 -0.000696803 0.000523940 10 8 -0.000160296 -0.000017641 0.000033095 11 6 0.000637190 0.000548208 -0.000210531 12 1 0.000945052 -0.000761552 -0.000377921 13 1 -0.000377504 0.000293425 0.000219080 14 1 -0.000178541 0.000199755 -0.000169527 15 6 0.000259260 0.000120023 0.000176904 16 1 0.000134612 0.000165111 0.000063220 17 1 -0.000201561 0.000148397 0.000129642 18 1 -0.000332420 -0.000705180 -0.000077657 19 6 0.002943172 0.001193453 0.003855556 20 1 0.000243746 -0.000133868 0.000188783 21 6 -0.001316354 -0.001359743 -0.002172886 22 1 0.000336082 -0.000132220 0.000249336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855556 RMS 0.000934062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002662713 RMS 0.000607157 Search for a saddle point. Step number 46 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06160 -0.00006 0.00022 0.00117 0.00355 Eigenvalues --- 0.00952 0.01212 0.01421 0.01476 0.01610 Eigenvalues --- 0.02083 0.02611 0.02934 0.03630 0.03696 Eigenvalues --- 0.03818 0.04305 0.04723 0.05731 0.06006 Eigenvalues --- 0.06019 0.06043 0.06054 0.08213 0.08325 Eigenvalues --- 0.08446 0.11275 0.11405 0.12519 0.13234 Eigenvalues --- 0.13644 0.14424 0.14559 0.14922 0.15358 Eigenvalues --- 0.16210 0.17064 0.21422 0.21690 0.24063 Eigenvalues --- 0.24363 0.25893 0.26045 0.26185 0.26372 Eigenvalues --- 0.26403 0.27285 0.27689 0.27708 0.29647 Eigenvalues --- 0.33457 0.35932 0.37072 0.38305 0.40628 Eigenvalues --- 0.50287 0.50735 0.61098 0.92009 0.92367 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 -0.64365 -0.27460 -0.24849 -0.24010 -0.21493 D30 A7 A2 D22 A3 1 -0.15702 -0.15442 -0.14326 -0.13697 0.13395 RFO step: Lambda0=1.704650504D-05 Lambda=-3.57671849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08171097 RMS(Int)= 0.01013103 Iteration 2 RMS(Cart)= 0.01605660 RMS(Int)= 0.00032574 Iteration 3 RMS(Cart)= 0.00041258 RMS(Int)= 0.00002611 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99345 -0.00203 0.00000 -0.00903 -0.00907 3.98438 R2 2.07533 -0.00060 0.00000 -0.00095 -0.00095 2.07438 R3 2.80441 0.00047 0.00000 0.00106 0.00106 2.80547 R4 2.69435 -0.00266 0.00000 -0.01289 -0.01285 2.68149 R5 2.07146 -0.00033 0.00000 -0.00050 -0.00050 2.07096 R6 2.80579 -0.00108 0.00000 -0.00534 -0.00534 2.80045 R7 2.69020 0.00031 0.00000 0.00396 0.00396 2.69416 R8 2.28608 -0.00073 0.00000 0.00005 0.00005 2.28614 R9 2.60312 -0.00035 0.00000 0.00161 0.00161 2.60473 R10 2.28422 -0.00021 0.00000 -0.00033 -0.00033 2.28389 R11 2.60659 -0.00023 0.00000 -0.00054 -0.00054 2.60605 R12 2.74654 -0.00040 0.00000 0.00000 0.00000 2.74654 R13 2.74641 -0.00034 0.00000 0.00110 0.00110 2.74751 R14 2.07309 -0.00081 0.00000 -0.00263 -0.00263 2.07046 R15 2.06886 0.00002 0.00000 -0.00084 -0.00084 2.06802 R16 2.06766 0.00025 0.00000 0.00055 0.00055 2.06821 R17 2.06939 -0.00004 0.00000 -0.00026 -0.00026 2.06913 R18 2.06741 0.00027 0.00000 0.00086 0.00086 2.06827 R19 2.07215 -0.00060 0.00000 -0.00322 -0.00322 2.06894 R20 2.03460 -0.00031 0.00000 0.00083 0.00083 2.03543 R21 2.62343 -0.00113 0.00000 0.00245 0.00249 2.62592 R22 2.03297 0.00007 0.00000 -0.00176 -0.00176 2.03121 A1 1.47896 -0.00006 0.00000 -0.00768 -0.00770 1.47125 A2 2.30974 -0.00013 0.00000 0.00869 0.00867 2.31841 A3 1.30573 -0.00031 0.00000 -0.00418 -0.00424 1.30149 A4 1.94596 0.00031 0.00000 0.00490 0.00492 1.95088 A5 2.14001 -0.00068 0.00000 -0.01464 -0.01465 2.12536 A6 2.12910 0.00042 0.00000 0.00821 0.00820 2.13730 A7 2.17519 0.00019 0.00000 0.00641 0.00647 2.18167 A8 1.60586 -0.00078 0.00000 -0.01122 -0.01123 1.59463 A9 1.29158 0.00047 0.00000 0.00679 0.00681 1.29839 A10 1.95574 0.00042 0.00000 0.00255 0.00257 1.95831 A11 2.10005 -0.00042 0.00000 -0.00873 -0.00875 2.09130 A12 2.16825 0.00003 0.00000 0.00638 0.00640 2.17465 A13 2.23885 -0.00007 0.00000 -0.00317 -0.00317 2.23567 A14 1.90694 0.00057 0.00000 0.00907 0.00907 1.91602 A15 2.13479 -0.00049 0.00000 -0.00578 -0.00578 2.12901 A16 2.23005 0.00028 0.00000 0.00247 0.00247 2.23252 A17 1.92758 -0.00031 0.00000 -0.00223 -0.00223 1.92535 A18 2.12552 0.00004 0.00000 -0.00028 -0.00028 2.12524 A19 2.03619 -0.00059 0.00000 -0.00610 -0.00610 2.03009 A20 2.04058 -0.00173 0.00000 -0.01371 -0.01371 2.02687 A21 1.94444 -0.00186 0.00000 -0.01857 -0.01856 1.92588 A22 1.87914 0.00102 0.00000 0.00937 0.00935 1.88849 A23 1.79380 0.00053 0.00000 0.00601 0.00599 1.79979 A24 1.93158 0.00002 0.00000 -0.00028 -0.00027 1.93131 A25 1.95235 0.00033 0.00000 0.00301 0.00301 1.95535 A26 1.95725 -0.00004 0.00000 0.00057 0.00053 1.95778 A27 1.79022 0.00043 0.00000 -0.00507 -0.00510 1.78512 A28 1.88511 0.00017 0.00000 0.01680 0.01682 1.90193 A29 1.93727 -0.00095 0.00000 -0.01530 -0.01531 1.92197 A30 1.95313 0.00012 0.00000 0.00163 0.00162 1.95476 A31 1.95571 0.00005 0.00000 0.00329 0.00323 1.95894 A32 1.93637 0.00017 0.00000 -0.00139 -0.00135 1.93502 A33 2.20744 -0.00076 0.00000 -0.00202 -0.00203 2.20541 A34 1.79342 0.00161 0.00000 0.01181 0.01184 1.80525 A35 2.27707 -0.00085 0.00000 -0.00959 -0.00961 2.26746 A36 1.81772 -0.00169 0.00000 -0.01688 -0.01688 1.80085 A37 2.20090 0.00044 0.00000 0.00300 0.00300 2.20390 A38 2.25881 0.00122 0.00000 0.01297 0.01294 2.27175 D1 -0.07426 -0.00027 0.00000 -0.00977 -0.00977 -0.08403 D2 -2.14669 -0.00027 0.00000 -0.00669 -0.00667 -2.15336 D3 1.95247 -0.00048 0.00000 -0.01598 -0.01595 1.93653 D4 1.92327 0.00006 0.00000 -0.00761 -0.00763 1.91563 D5 -0.14916 0.00006 0.00000 -0.00453 -0.00454 -0.15369 D6 -2.33318 -0.00015 0.00000 -0.01383 -0.01381 -2.34699 D7 -2.27098 0.00034 0.00000 0.00168 0.00166 -2.26932 D8 1.93978 0.00034 0.00000 0.00476 0.00475 1.94454 D9 -0.24424 0.00013 0.00000 -0.00453 -0.00452 -0.24876 D10 -1.81265 -0.00018 0.00000 -0.03928 -0.03927 -1.85192 D11 1.33791 -0.00017 0.00000 -0.03489 -0.03488 1.30303 D12 -0.01442 -0.00002 0.00000 -0.04031 -0.04030 -0.05472 D13 3.13614 -0.00001 0.00000 -0.03593 -0.03591 3.10023 D14 2.74792 -0.00003 0.00000 -0.04782 -0.04784 2.70008 D15 -0.38470 -0.00002 0.00000 -0.04344 -0.04346 -0.42816 D16 -2.79377 0.00010 0.00000 0.00449 0.00448 -2.78929 D17 0.24690 0.00013 0.00000 0.00588 0.00591 0.25282 D18 2.20921 0.00008 0.00000 0.01049 0.01045 2.21966 D19 -1.03331 0.00012 0.00000 0.01188 0.01189 -1.02142 D20 -0.51107 -0.00015 0.00000 0.01387 0.01385 -0.49723 D21 2.52960 -0.00012 0.00000 0.01527 0.01528 2.54488 D22 1.45944 0.00007 0.00000 0.02397 0.02403 1.48346 D23 -1.75914 0.00016 0.00000 0.02553 0.02558 -1.73356 D24 -0.78999 0.00012 0.00000 0.02186 0.02184 -0.76814 D25 2.27462 0.00021 0.00000 0.02342 0.02340 2.29802 D26 2.71537 0.00009 0.00000 0.02321 0.02317 2.73854 D27 -0.50320 0.00018 0.00000 0.02476 0.02472 -0.47848 D28 0.24977 -0.00040 0.00000 0.00180 0.00179 0.25156 D29 -2.78544 -0.00022 0.00000 0.00949 0.00944 -2.77600 D30 2.36410 0.00005 0.00000 0.01254 0.01251 2.37661 D31 -0.67111 0.00024 0.00000 0.02023 0.02017 -0.65094 D32 -1.16948 0.00025 0.00000 0.01361 0.01360 -1.15588 D33 2.07849 0.00044 0.00000 0.02130 0.02126 2.09975 D34 3.10458 0.00006 0.00000 0.01523 0.01523 3.11981 D35 -0.10851 0.00016 0.00000 0.01676 0.01676 -0.09176 D36 3.13906 0.00029 0.00000 0.03397 0.03397 -3.11015 D37 0.00581 0.00030 0.00000 0.03803 0.03803 0.04384 D38 -0.67879 0.00004 0.00000 -0.00274 -0.00273 -0.68153 D39 1.44215 -0.00040 0.00000 -0.00835 -0.00840 1.43375 D40 -2.77206 0.00025 0.00000 -0.00074 -0.00070 -2.77276 D41 2.82214 -0.00022 0.00000 0.22806 0.22810 3.05024 D42 -1.39591 0.00020 0.00000 0.23464 0.23467 -1.16124 D43 0.73044 -0.00007 0.00000 0.23440 0.23433 0.96476 D44 -0.36943 0.00023 0.00000 -0.00551 -0.00553 -0.37496 D45 2.66088 -0.00004 0.00000 -0.01450 -0.01458 2.64631 D46 2.66547 0.00029 0.00000 -0.00331 -0.00332 2.66216 D47 -0.58740 0.00001 0.00000 -0.01231 -0.01236 -0.59976 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.577527 0.001800 NO RMS Displacement 0.093301 0.001200 NO Predicted change in Energy=-2.033974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973575 -0.718298 0.191624 2 6 0 1.013660 -0.965881 -0.468017 3 1 0 -0.628718 -1.256676 1.083924 4 1 0 1.823185 -1.404660 0.126250 5 6 0 1.175782 0.496902 -0.641520 6 6 0 -1.777578 0.478167 0.546677 7 8 0 1.485382 1.317569 0.191667 8 8 0 -2.107054 0.851454 1.647939 9 8 0 -2.149950 1.160110 -0.592670 10 8 0 1.011447 0.830232 -1.968836 11 6 0 -2.911488 2.381736 -0.392473 12 1 0 -3.628044 2.254035 0.426474 13 1 0 -2.208547 3.189840 -0.167878 14 1 0 -3.410414 2.524207 -1.356108 15 6 0 1.114908 2.244103 -2.291554 16 1 0 1.048772 2.238959 -3.384478 17 1 0 0.275816 2.776188 -1.832539 18 1 0 2.070714 2.642574 -1.936141 19 6 0 -1.072035 -1.354076 -1.073133 20 1 0 -1.938972 -1.374122 -1.712014 21 6 0 0.222570 -1.798525 -1.312684 22 1 0 0.572611 -2.636093 -1.888268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108441 0.000000 3 H 1.097714 2.278264 0.000000 4 H 2.880491 1.095906 2.636450 0.000000 5 C 2.605873 1.481932 3.050970 2.150475 0.000000 6 C 1.484592 3.302407 2.148999 4.085008 3.183473 7 O 3.192369 2.423190 3.448518 2.743888 1.209772 8 O 2.422757 4.185551 2.635869 4.780415 4.018002 9 O 2.351040 3.813634 3.311490 4.783376 3.391566 10 O 3.317506 2.340617 4.045327 3.169077 1.378362 11 C 3.702282 5.159364 4.541897 6.084653 4.507815 12 H 3.992008 5.719562 4.664042 6.572068 5.225406 13 H 4.114358 5.267136 4.882046 6.119707 4.350855 14 H 4.341370 5.704546 5.290242 6.709988 5.064957 15 C 4.393604 3.693175 5.166192 4.434062 2.403961 16 H 5.061992 4.333357 5.916084 5.118680 3.251878 17 H 4.227250 4.050854 5.058451 4.869363 2.724630 18 H 5.009046 4.036546 5.622444 4.549157 2.660987 19 C 1.418985 2.206125 2.204294 3.134227 2.943653 20 H 2.232921 3.229896 3.089956 4.187359 3.787925 21 C 2.204675 1.425687 2.600388 2.188065 2.574502 22 H 3.224063 2.236347 3.489973 2.671825 3.425472 6 7 8 9 10 6 C 0.000000 7 O 3.387851 0.000000 8 O 1.208584 3.904303 0.000000 9 O 1.379064 3.722313 2.262175 0.000000 10 O 3.772323 2.264925 4.775622 3.463680 0.000000 11 C 2.406518 4.561374 2.674352 1.453406 4.503499 12 H 2.567562 5.203770 2.402628 2.102401 5.411987 13 H 2.837163 4.156896 2.962354 2.074533 4.379448 14 H 3.236204 5.274504 3.677111 2.008076 4.774708 15 C 4.420471 2.676211 5.276373 3.836736 1.453920 16 H 5.151953 3.718656 6.099970 4.380631 1.997485 17 H 3.893327 2.772729 4.636420 3.167542 2.084820 18 H 5.065412 2.574067 5.788565 4.670826 2.099452 19 C 2.545328 3.908681 3.652378 2.777387 3.148711 20 H 2.925527 4.753462 4.033699 2.778448 3.691897 21 C 3.555439 3.683451 4.605956 3.860154 2.821919 22 H 4.599018 4.559685 5.643435 4.847893 3.494922 11 12 13 14 15 11 C 0.000000 12 H 1.095643 0.000000 13 H 1.094350 1.801099 0.000000 14 H 1.094448 1.816026 1.816437 0.000000 15 C 4.453910 5.466568 4.055832 4.629477 0.000000 16 H 4.965495 6.032925 4.675556 4.907137 1.094936 17 H 3.519700 4.540474 3.018984 3.725422 1.094479 18 H 5.222383 6.181323 4.662439 5.513004 1.094835 19 C 4.219381 4.669097 4.770569 4.537529 4.383397 20 H 4.097980 4.537578 4.825638 4.181958 4.770073 21 C 5.305063 5.854497 5.666101 5.646810 4.254092 22 H 6.289273 6.849590 6.681024 6.540365 4.926768 16 17 18 19 20 16 H 0.000000 17 H 1.815101 0.000000 18 H 1.817953 1.802844 0.000000 19 C 4.769700 4.410497 5.157021 0.000000 20 H 4.977760 4.705835 5.679935 1.077103 0.000000 21 C 4.612615 4.604464 4.850536 1.389576 2.238715 22 H 5.121670 5.420699 5.487343 2.238945 2.816325 21 22 21 C 0.000000 22 H 1.074871 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.460259 1.459527 0.148935 2 6 0 -1.618580 1.234315 0.419552 3 1 0 0.378414 2.181947 0.971362 4 1 0 -2.204832 1.713143 1.212044 5 6 0 -1.468071 -0.223759 0.637469 6 6 0 1.608464 0.537605 0.337872 7 8 0 -1.205258 -0.801284 1.667489 8 8 0 2.431409 0.548016 1.222931 9 8 0 1.651613 -0.388801 -0.682778 10 8 0 -1.770055 -0.902530 -0.523547 11 6 0 2.706772 -1.385232 -0.604330 12 1 0 3.634449 -0.929841 -0.240371 13 1 0 2.376372 -2.180577 0.070849 14 1 0 2.797936 -1.732467 -1.638222 15 6 0 -1.639449 -2.349643 -0.471707 16 1 0 -2.018532 -2.652989 -1.453115 17 1 0 -0.583588 -2.607229 -0.342515 18 1 0 -2.242463 -2.753087 0.348214 19 6 0 -0.115306 1.708143 -1.124028 20 1 0 0.390002 1.658810 -2.073965 21 6 0 -1.463927 1.884876 -0.839589 22 1 0 -2.210398 2.464089 -1.352074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1892324 0.8042700 0.6419235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6657457199 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.001649 -0.001161 -0.010244 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148323207283 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9963 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 0.000061766 -0.000018020 0.001281251 2 6 0.000156038 -0.001707355 -0.001099339 3 1 -0.000041565 0.000223785 0.000570306 4 1 0.000035700 0.000053563 0.000141599 5 6 0.000242859 0.000171280 -0.000379481 6 6 0.000017201 -0.000268438 -0.000247945 7 8 0.000093429 0.000194632 0.000279224 8 8 0.000314402 -0.000166776 0.000148619 9 8 0.000513795 0.000443993 -0.000163710 10 8 0.000054899 0.000046998 0.000386627 11 6 -0.000361857 -0.000177229 -0.000187109 12 1 -0.000692198 0.000540595 0.000251739 13 1 0.000108180 -0.000174163 -0.000041624 14 1 0.000176007 -0.000081779 0.000033247 15 6 -0.000205446 -0.000100962 -0.000309506 16 1 0.000126136 0.000215623 -0.000044925 17 1 -0.000075155 0.000082570 -0.000049862 18 1 -0.000057970 -0.000196968 0.000011155 19 6 -0.000360781 -0.001305714 -0.002022517 20 1 -0.000059975 -0.000001783 -0.000125122 21 6 0.000065387 0.002113512 0.001542829 22 1 -0.000110853 0.000112635 0.000024544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113512 RMS 0.000573183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384017 RMS 0.000364237 Search for a saddle point. Step number 47 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06126 -0.00230 0.00024 0.00132 0.00403 Eigenvalues --- 0.00934 0.01195 0.01389 0.01508 0.01588 Eigenvalues --- 0.02079 0.02610 0.02830 0.03619 0.03691 Eigenvalues --- 0.03812 0.04307 0.04716 0.05725 0.06007 Eigenvalues --- 0.06019 0.06043 0.06054 0.08187 0.08320 Eigenvalues --- 0.08416 0.11274 0.11406 0.12524 0.13247 Eigenvalues --- 0.13710 0.14424 0.14562 0.14944 0.15359 Eigenvalues --- 0.16213 0.17069 0.21431 0.21697 0.24048 Eigenvalues --- 0.24364 0.25909 0.26048 0.26200 0.26388 Eigenvalues --- 0.26414 0.27286 0.27690 0.27708 0.29686 Eigenvalues --- 0.33433 0.35957 0.37080 0.38322 0.40637 Eigenvalues --- 0.50308 0.50737 0.61024 0.92010 0.92370 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64488 0.27456 0.24785 0.23920 0.21262 D30 A7 A2 D22 A3 1 0.15629 0.15460 0.14344 0.13870 -0.13316 RFO step: Lambda0=1.332074764D-06 Lambda=-2.30064200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11394878 RMS(Int)= 0.01170293 Iteration 2 RMS(Cart)= 0.02908479 RMS(Int)= 0.00037925 Iteration 3 RMS(Cart)= 0.00066337 RMS(Int)= 0.00004802 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98438 0.00046 0.00000 0.03011 0.03009 4.01447 R2 2.07438 0.00034 0.00000 -0.00243 -0.00243 2.07195 R3 2.80547 0.00000 0.00000 0.00368 0.00368 2.80915 R4 2.68149 0.00138 0.00000 0.00690 0.00692 2.68842 R5 2.07096 0.00008 0.00000 -0.00248 -0.00248 2.06848 R6 2.80045 0.00044 0.00000 0.00385 0.00385 2.80430 R7 2.69416 -0.00120 0.00000 -0.01377 -0.01378 2.68038 R8 2.28614 0.00035 0.00000 -0.00039 -0.00039 2.28574 R9 2.60473 0.00004 0.00000 -0.00059 -0.00059 2.60413 R10 2.28389 0.00000 0.00000 0.00002 0.00002 2.28392 R11 2.60605 0.00043 0.00000 -0.00373 -0.00373 2.60232 R12 2.74654 0.00050 0.00000 0.00072 0.00072 2.74726 R13 2.74751 0.00007 0.00000 -0.00041 -0.00041 2.74710 R14 2.07046 0.00058 0.00000 0.00190 0.00190 2.07236 R15 2.06802 -0.00007 0.00000 0.00097 0.00097 2.06899 R16 2.06821 -0.00012 0.00000 -0.00103 -0.00103 2.06718 R17 2.06913 0.00004 0.00000 -0.00013 -0.00013 2.06900 R18 2.06827 0.00008 0.00000 0.00091 0.00091 2.06917 R19 2.06894 -0.00012 0.00000 -0.00105 -0.00105 2.06789 R20 2.03543 0.00012 0.00000 -0.00074 -0.00074 2.03469 R21 2.62592 -0.00051 0.00000 -0.00120 -0.00119 2.62473 R22 2.03121 -0.00014 0.00000 0.00166 0.00166 2.03287 A1 1.47125 0.00016 0.00000 0.01051 0.01051 1.48177 A2 2.31841 0.00011 0.00000 -0.02181 -0.02191 2.29650 A3 1.30149 -0.00016 0.00000 -0.00029 -0.00043 1.30106 A4 1.95088 -0.00024 0.00000 -0.00266 -0.00263 1.94826 A5 2.12536 0.00024 0.00000 0.01831 0.01829 2.14365 A6 2.13730 0.00002 0.00000 -0.00743 -0.00768 2.12961 A7 2.18167 -0.00007 0.00000 0.00714 0.00717 2.18884 A8 1.59463 0.00020 0.00000 0.00156 0.00145 1.59608 A9 1.29839 -0.00018 0.00000 -0.01255 -0.01254 1.28585 A10 1.95831 -0.00003 0.00000 -0.00222 -0.00220 1.95611 A11 2.09130 0.00024 0.00000 0.02015 0.02013 2.11143 A12 2.17465 -0.00021 0.00000 -0.01873 -0.01872 2.15594 A13 2.23567 0.00009 0.00000 0.01154 0.01153 2.24721 A14 1.91602 -0.00030 0.00000 -0.01361 -0.01362 1.90240 A15 2.12901 0.00021 0.00000 0.00165 0.00165 2.13066 A16 2.23252 -0.00044 0.00000 -0.00533 -0.00536 2.22716 A17 1.92535 0.00009 0.00000 -0.00199 -0.00203 1.92332 A18 2.12524 0.00034 0.00000 0.00750 0.00746 2.13270 A19 2.03009 0.00138 0.00000 0.00986 0.00986 2.03996 A20 2.02687 0.00057 0.00000 0.00515 0.00515 2.03203 A21 1.92588 0.00128 0.00000 0.01441 0.01440 1.94028 A22 1.88849 -0.00049 0.00000 -0.01827 -0.01825 1.87024 A23 1.79979 -0.00039 0.00000 0.00511 0.00508 1.80487 A24 1.93131 -0.00014 0.00000 0.00364 0.00367 1.93498 A25 1.95535 -0.00022 0.00000 -0.00416 -0.00421 1.95114 A26 1.95778 -0.00002 0.00000 -0.00087 -0.00088 1.95690 A27 1.78512 0.00038 0.00000 0.00916 0.00916 1.79428 A28 1.90193 0.00013 0.00000 0.00353 0.00352 1.90545 A29 1.92197 -0.00036 0.00000 -0.01192 -0.01192 1.91005 A30 1.95476 -0.00008 0.00000 -0.00070 -0.00072 1.95404 A31 1.95894 -0.00011 0.00000 -0.00162 -0.00161 1.95733 A32 1.93502 0.00005 0.00000 0.00176 0.00176 1.93678 A33 2.20541 0.00044 0.00000 0.00710 0.00705 2.21246 A34 1.80525 -0.00076 0.00000 -0.01063 -0.01052 1.79473 A35 2.26746 0.00030 0.00000 0.00330 0.00324 2.27070 A36 1.80085 0.00112 0.00000 0.02263 0.02265 1.82350 A37 2.20390 -0.00048 0.00000 -0.01345 -0.01352 2.19038 A38 2.27175 -0.00063 0.00000 -0.01111 -0.01119 2.26056 D1 -0.08403 0.00015 0.00000 -0.00219 -0.00217 -0.08620 D2 -2.15336 0.00006 0.00000 -0.00352 -0.00348 -2.15684 D3 1.93653 0.00031 0.00000 0.01455 0.01459 1.95111 D4 1.91563 0.00000 0.00000 -0.00252 -0.00258 1.91305 D5 -0.15369 -0.00009 0.00000 -0.00385 -0.00389 -0.15758 D6 -2.34699 0.00016 0.00000 0.01422 0.01417 -2.33282 D7 -2.26932 -0.00010 0.00000 -0.01786 -0.01785 -2.28717 D8 1.94454 -0.00019 0.00000 -0.01919 -0.01916 1.92538 D9 -0.24876 0.00007 0.00000 -0.00112 -0.00109 -0.24985 D10 -1.85192 -0.00006 0.00000 -0.23731 -0.23727 -2.08919 D11 1.30303 -0.00013 0.00000 -0.25363 -0.25356 1.04947 D12 -0.05472 0.00000 0.00000 -0.23792 -0.23787 -0.29260 D13 3.10023 -0.00008 0.00000 -0.25424 -0.25416 2.84607 D14 2.70008 0.00008 0.00000 -0.21179 -0.21191 2.48816 D15 -0.42816 0.00001 0.00000 -0.22811 -0.22820 -0.65636 D16 -2.78929 -0.00006 0.00000 0.00063 0.00059 -2.78870 D17 0.25282 -0.00020 0.00000 -0.00163 -0.00166 0.25116 D18 2.21966 -0.00003 0.00000 -0.00375 -0.00373 2.21593 D19 -1.02142 -0.00017 0.00000 -0.00601 -0.00597 -1.02739 D20 -0.49723 -0.00002 0.00000 -0.02715 -0.02720 -0.52443 D21 2.54488 -0.00016 0.00000 -0.02941 -0.02945 2.51543 D22 1.48346 0.00001 0.00000 -0.14962 -0.14961 1.33385 D23 -1.73356 0.00005 0.00000 -0.15607 -0.15608 -1.88963 D24 -0.76814 -0.00001 0.00000 -0.15780 -0.15778 -0.92592 D25 2.29802 0.00003 0.00000 -0.16425 -0.16424 2.13379 D26 2.73854 -0.00004 0.00000 -0.16020 -0.16021 2.57833 D27 -0.47848 0.00001 0.00000 -0.16665 -0.16667 -0.64515 D28 0.25156 0.00017 0.00000 0.00325 0.00331 0.25486 D29 -2.77600 0.00010 0.00000 0.01998 0.02001 -2.75599 D30 2.37661 0.00000 0.00000 0.00572 0.00574 2.38235 D31 -0.65094 -0.00007 0.00000 0.02246 0.02244 -0.62850 D32 -1.15588 -0.00003 0.00000 0.00318 0.00313 -1.15274 D33 2.09975 -0.00010 0.00000 0.01991 0.01983 2.11959 D34 3.11981 -0.00010 0.00000 -0.02079 -0.02081 3.09900 D35 -0.09176 -0.00006 0.00000 -0.02621 -0.02619 -0.11794 D36 -3.11015 -0.00027 0.00000 0.01006 0.01011 -3.10004 D37 0.04384 -0.00033 0.00000 -0.00498 -0.00503 0.03881 D38 -0.68153 -0.00019 0.00000 0.12287 0.12294 -0.55859 D39 1.43375 0.00011 0.00000 0.12455 0.12451 1.55826 D40 -2.77276 -0.00033 0.00000 0.11794 0.11791 -2.65485 D41 3.05024 -0.00019 0.00000 0.08268 0.08265 3.13288 D42 -1.16124 -0.00003 0.00000 0.08810 0.08812 -1.07312 D43 0.96476 -0.00011 0.00000 0.08503 0.08504 1.04980 D44 -0.37496 -0.00001 0.00000 -0.00456 -0.00463 -0.37958 D45 2.64631 0.00009 0.00000 -0.02229 -0.02232 2.62398 D46 2.66216 -0.00015 0.00000 -0.00667 -0.00672 2.65544 D47 -0.59976 -0.00005 0.00000 -0.02440 -0.02441 -0.62418 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.543337 0.001800 NO RMS Displacement 0.135917 0.001200 NO Predicted change in Energy=-7.558156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010014 -0.785376 0.214981 2 6 0 0.998996 -0.919021 -0.462472 3 1 0 -0.638458 -1.295236 1.111724 4 1 0 1.841568 -1.300904 0.122651 5 6 0 1.072456 0.550927 -0.652265 6 6 0 -1.858342 0.384967 0.562016 7 8 0 1.197860 1.416892 0.182852 8 8 0 -2.376002 0.631017 1.626062 9 8 0 -1.995971 1.212876 -0.529773 10 8 0 1.079602 0.829231 -2.001899 11 6 0 -2.757952 2.435649 -0.335563 12 1 0 -3.552769 2.293356 0.406499 13 1 0 -2.053003 3.207052 -0.008905 14 1 0 -3.163362 2.642663 -1.330257 15 6 0 1.093370 2.234812 -2.372574 16 1 0 1.106125 2.197103 -3.466720 17 1 0 0.187522 2.716511 -1.990028 18 1 0 1.991220 2.709944 -1.965685 19 6 0 -1.080359 -1.416995 -1.057827 20 1 0 -1.943837 -1.483065 -1.697633 21 6 0 0.239196 -1.779498 -1.295616 22 1 0 0.630625 -2.605160 -1.863329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124365 0.000000 3 H 1.096430 2.302365 0.000000 4 H 2.899278 1.094591 2.669986 0.000000 5 C 2.621927 1.483969 3.073630 2.149722 0.000000 6 C 1.486539 3.303686 2.147877 4.089564 3.176727 7 O 3.118610 2.431559 3.404483 2.793635 1.209563 8 O 2.421414 4.260892 2.644627 4.876521 4.133890 9 O 2.349422 3.676866 3.290590 4.633730 3.141405 10 O 3.447899 2.330819 4.142431 3.103511 1.378048 11 C 3.705858 5.038311 4.528398 5.943683 4.280713 12 H 3.997609 5.638532 4.676381 6.488309 5.054676 13 H 4.132485 5.152174 4.850499 5.958746 4.151795 14 H 4.333142 5.546519 5.276879 6.535440 4.772545 15 C 4.499023 3.688369 5.253646 4.391724 2.407358 16 H 5.189234 4.329805 6.016822 5.065621 3.260704 17 H 4.308059 4.026042 5.137822 4.831036 2.694898 18 H 5.097056 4.051364 5.694482 4.524428 2.688970 19 C 1.422649 2.219491 2.217442 3.153515 2.944793 20 H 2.239841 3.240993 3.103511 4.204272 3.785227 21 C 2.197887 1.418395 2.607694 2.192744 2.557167 22 H 3.212893 2.222872 3.489615 2.666754 3.409219 6 7 8 9 10 6 C 0.000000 7 O 3.247923 0.000000 8 O 1.208597 3.933566 0.000000 9 O 1.377091 3.278722 2.265085 0.000000 10 O 3.924608 2.265495 5.014239 3.431252 0.000000 11 C 2.412517 4.117654 2.692685 1.453790 4.481526 12 H 2.556798 4.835979 2.373918 2.113685 5.422445 13 H 2.885828 3.716121 3.068127 2.061866 4.408998 14 H 3.221950 4.776219 3.661486 2.011931 4.662873 15 C 4.554816 2.685166 5.531527 3.739558 1.453701 16 H 5.320020 3.733165 6.365081 4.383761 2.004365 17 H 4.016788 2.726023 4.898678 3.026698 2.087528 18 H 5.158868 2.630137 6.024551 4.494525 2.090321 19 C 2.544841 3.841937 3.616117 2.834327 3.256107 20 H 2.933065 4.670786 3.962709 2.938489 3.818439 21 C 3.540533 3.649906 4.602830 3.812715 2.830298 22 H 4.584552 4.548133 5.629254 4.822321 3.466385 11 12 13 14 15 11 C 0.000000 12 H 1.096648 0.000000 13 H 1.094861 1.804633 0.000000 14 H 1.093905 1.813828 1.815875 0.000000 15 C 4.361471 5.414175 4.053621 4.401424 0.000000 16 H 4.979170 6.059404 4.791301 4.794947 1.094869 17 H 3.389978 4.462306 3.030746 3.416017 1.094960 18 H 5.028636 6.044553 4.520160 5.194036 1.094278 19 C 4.263666 4.692949 4.840256 4.570989 4.448522 20 H 4.227805 4.612743 4.986072 4.317851 4.847967 21 C 5.260424 5.819308 5.636974 5.579795 4.243128 22 H 6.263088 6.829961 6.665024 6.497550 4.888639 16 17 18 19 20 16 H 0.000000 17 H 1.815003 0.000000 18 H 1.816454 1.803875 0.000000 19 C 4.862631 4.422939 5.224025 0.000000 20 H 5.096624 4.718541 5.756549 1.076714 0.000000 21 C 4.612875 4.549613 4.865560 1.388948 2.239448 22 H 5.085145 5.341590 5.487443 2.233391 2.813256 21 22 21 C 0.000000 22 H 1.075747 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.599134 1.475279 0.118598 2 6 0 -1.482901 1.321307 0.511473 3 1 0 0.606746 2.176952 0.961068 4 1 0 -2.007138 1.793975 1.348068 5 6 0 -1.381207 -0.149927 0.676682 6 6 0 1.699135 0.480931 0.223793 7 8 0 -0.951097 -0.778413 1.616390 8 8 0 2.686845 0.544368 0.917414 9 8 0 1.452563 -0.590400 -0.605564 10 8 0 -1.968537 -0.764820 -0.407738 11 6 0 2.415455 -1.679214 -0.576770 12 1 0 3.426451 -1.308449 -0.369264 13 1 0 2.089343 -2.378297 0.200182 14 1 0 2.339239 -2.111885 -1.578576 15 6 0 -1.910498 -2.217050 -0.437871 16 1 0 -2.438172 -2.461791 -1.365449 17 1 0 -0.862988 -2.534582 -0.466710 18 1 0 -2.417754 -2.620145 0.443974 19 6 0 -0.042321 1.762426 -1.118338 20 1 0 0.397184 1.709183 -2.099823 21 6 0 -1.360709 1.979520 -0.738994 22 1 0 -2.107623 2.609527 -1.188929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033393 0.8310977 0.6323456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.6474000731 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998677 0.005826 -0.032047 0.039780 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147787728164 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9963 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 -0.001533528 0.000979697 -0.003590967 2 6 -0.000165530 0.002521955 0.000637233 3 1 0.000594184 -0.000464663 -0.000717756 4 1 0.000072457 -0.000803205 -0.000401102 5 6 0.000710249 0.001553508 0.001074967 6 6 -0.000286281 -0.000332344 0.000810582 7 8 0.000860813 -0.000176867 0.000032337 8 8 -0.000396553 0.000222119 -0.000179924 9 8 -0.001478389 -0.000709126 -0.000612129 10 8 -0.001331565 -0.000696005 -0.000801189 11 6 0.000469789 0.000243465 0.000232381 12 1 0.000212038 -0.000133941 0.000026609 13 1 -0.000198307 0.000271696 0.000229079 14 1 0.000129081 -0.000208085 -0.000163351 15 6 0.000442239 0.000196418 0.000705735 16 1 0.000061395 -0.000539259 0.000280504 17 1 -0.000052858 0.000014559 -0.000014227 18 1 0.000039039 0.000458535 -0.000041222 19 6 0.000185716 0.002684905 0.004219636 20 1 0.000349791 0.000192653 0.000288421 21 6 0.001497786 -0.004855887 -0.001317396 22 1 -0.000181566 -0.000420129 -0.000698221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855887 RMS 0.001182653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003353137 RMS 0.000707511 Search for a saddle point. Step number 48 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06125 -0.00047 0.00022 0.00168 0.00271 Eigenvalues --- 0.00936 0.01196 0.01395 0.01520 0.01595 Eigenvalues --- 0.02079 0.02615 0.02946 0.03620 0.03693 Eigenvalues --- 0.03817 0.04308 0.04722 0.05757 0.06008 Eigenvalues --- 0.06019 0.06043 0.06054 0.08210 0.08294 Eigenvalues --- 0.08410 0.11272 0.11406 0.12517 0.13255 Eigenvalues --- 0.13734 0.14425 0.14564 0.14946 0.15359 Eigenvalues --- 0.16213 0.17068 0.21431 0.21703 0.24042 Eigenvalues --- 0.24364 0.25914 0.26050 0.26208 0.26395 Eigenvalues --- 0.26411 0.27284 0.27690 0.27708 0.29752 Eigenvalues --- 0.33410 0.35957 0.37077 0.38323 0.40638 Eigenvalues --- 0.50308 0.50737 0.60988 0.92009 0.92370 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 -0.64585 -0.27463 -0.24920 -0.23995 -0.21360 D30 A7 A2 D22 A3 1 -0.15551 -0.15420 -0.14188 -0.13448 0.13247 RFO step: Lambda0=6.515758365D-05 Lambda=-1.07732716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10793788 RMS(Int)= 0.02110794 Iteration 2 RMS(Cart)= 0.03428898 RMS(Int)= 0.00088252 Iteration 3 RMS(Cart)= 0.00100917 RMS(Int)= 0.00002555 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01447 0.00124 0.00000 -0.01561 -0.01562 3.99885 R2 2.07195 -0.00017 0.00000 0.00184 0.00184 2.07380 R3 2.80915 0.00046 0.00000 -0.00298 -0.00298 2.80617 R4 2.68842 -0.00335 0.00000 -0.00397 -0.00398 2.68444 R5 2.06848 0.00012 0.00000 0.00266 0.00266 2.07114 R6 2.80430 0.00068 0.00000 -0.00090 -0.00090 2.80339 R7 2.68038 0.00182 0.00000 0.00523 0.00524 2.68562 R8 2.28574 -0.00002 0.00000 -0.00029 -0.00029 2.28545 R9 2.60413 -0.00025 0.00000 0.00067 0.00067 2.60480 R10 2.28392 0.00006 0.00000 -0.00030 -0.00030 2.28362 R11 2.60232 -0.00001 0.00000 0.00351 0.00351 2.60584 R12 2.74726 -0.00013 0.00000 -0.00076 -0.00076 2.74651 R13 2.74710 -0.00011 0.00000 -0.00004 -0.00004 2.74705 R14 2.07236 -0.00012 0.00000 -0.00200 -0.00200 2.07036 R15 2.06899 0.00013 0.00000 -0.00040 -0.00040 2.06859 R16 2.06718 0.00006 0.00000 0.00102 0.00102 2.06820 R17 2.06900 -0.00026 0.00000 -0.00001 -0.00001 2.06899 R18 2.06917 0.00005 0.00000 -0.00093 -0.00093 2.06824 R19 2.06789 0.00022 0.00000 0.00166 0.00166 2.06955 R20 2.03469 -0.00046 0.00000 0.00094 0.00094 2.03563 R21 2.62473 0.00132 0.00000 -0.00119 -0.00119 2.62355 R22 2.03287 0.00062 0.00000 -0.00021 -0.00021 2.03266 A1 1.48177 -0.00071 0.00000 -0.00321 -0.00322 1.47855 A2 2.29650 0.00109 0.00000 0.01164 0.01162 2.30812 A3 1.30106 -0.00002 0.00000 -0.00028 -0.00031 1.30075 A4 1.94826 0.00052 0.00000 0.00147 0.00145 1.94971 A5 2.14365 -0.00070 0.00000 -0.00843 -0.00845 2.13520 A6 2.12961 -0.00008 0.00000 0.00243 0.00238 2.13199 A7 2.18884 0.00046 0.00000 -0.00140 -0.00138 2.18746 A8 1.59608 0.00031 0.00000 0.00316 0.00310 1.59918 A9 1.28585 -0.00012 0.00000 0.00636 0.00635 1.29220 A10 1.95611 -0.00065 0.00000 -0.00137 -0.00135 1.95476 A11 2.11143 -0.00072 0.00000 -0.01345 -0.01345 2.09798 A12 2.15594 0.00136 0.00000 0.01358 0.01357 2.16950 A13 2.24721 -0.00011 0.00000 -0.00495 -0.00495 2.24226 A14 1.90240 -0.00017 0.00000 0.00601 0.00600 1.90841 A15 2.13066 0.00028 0.00000 -0.00084 -0.00084 2.12982 A16 2.22716 0.00048 0.00000 0.00253 0.00251 2.22966 A17 1.92332 -0.00003 0.00000 0.00326 0.00324 1.92657 A18 2.13270 -0.00045 0.00000 -0.00576 -0.00578 2.12692 A19 2.03996 -0.00043 0.00000 -0.00780 -0.00780 2.03216 A20 2.03203 -0.00102 0.00000 0.00041 0.00041 2.03244 A21 1.94028 -0.00038 0.00000 -0.01178 -0.01180 1.92848 A22 1.87024 0.00065 0.00000 0.02714 0.02718 1.89742 A23 1.80487 -0.00043 0.00000 -0.01487 -0.01489 1.78998 A24 1.93498 -0.00017 0.00000 -0.00522 -0.00519 1.92979 A25 1.95114 0.00023 0.00000 0.00532 0.00522 1.95637 A26 1.95690 0.00010 0.00000 -0.00037 -0.00032 1.95658 A27 1.79428 -0.00101 0.00000 -0.00264 -0.00266 1.79162 A28 1.90545 0.00002 0.00000 -0.00988 -0.00988 1.89556 A29 1.91005 0.00081 0.00000 0.01378 0.01378 1.92383 A30 1.95404 0.00019 0.00000 0.00094 0.00092 1.95495 A31 1.95733 0.00007 0.00000 -0.00090 -0.00091 1.95643 A32 1.93678 -0.00011 0.00000 -0.00123 -0.00121 1.93557 A33 2.21246 -0.00104 0.00000 -0.00516 -0.00517 2.20730 A34 1.79473 0.00180 0.00000 0.00576 0.00578 1.80051 A35 2.27070 -0.00069 0.00000 -0.00057 -0.00058 2.27012 A36 1.82350 -0.00175 0.00000 -0.01092 -0.01092 1.81258 A37 2.19038 0.00135 0.00000 0.00814 0.00809 2.19847 A38 2.26056 0.00040 0.00000 0.00474 0.00468 2.26524 D1 -0.08620 0.00023 0.00000 0.00607 0.00607 -0.08014 D2 -2.15684 0.00063 0.00000 0.00582 0.00584 -2.15100 D3 1.95111 -0.00072 0.00000 -0.00635 -0.00636 1.94476 D4 1.91305 0.00062 0.00000 0.00866 0.00865 1.92170 D5 -0.15758 0.00101 0.00000 0.00841 0.00842 -0.14916 D6 -2.33282 -0.00033 0.00000 -0.00376 -0.00377 -2.33659 D7 -2.28717 0.00070 0.00000 0.01381 0.01381 -2.27336 D8 1.92538 0.00109 0.00000 0.01356 0.01359 1.93897 D9 -0.24985 -0.00025 0.00000 0.00139 0.00139 -0.24846 D10 -2.08919 0.00021 0.00000 0.22720 0.22720 -1.86199 D11 1.04947 0.00078 0.00000 0.23914 0.23916 1.28863 D12 -0.29260 0.00035 0.00000 0.23107 0.23108 -0.06151 D13 2.84607 0.00092 0.00000 0.24301 0.24303 3.08910 D14 2.48816 -0.00051 0.00000 0.21651 0.21648 2.70464 D15 -0.65636 0.00006 0.00000 0.22845 0.22843 -0.42793 D16 -2.78870 -0.00028 0.00000 -0.00039 -0.00041 -2.78911 D17 0.25116 0.00040 0.00000 0.00003 0.00003 0.25119 D18 2.21593 0.00031 0.00000 -0.00013 -0.00013 2.21581 D19 -1.02739 0.00098 0.00000 0.00029 0.00031 -1.02708 D20 -0.52443 0.00100 0.00000 0.01368 0.01366 -0.51077 D21 2.51543 0.00167 0.00000 0.01411 0.01410 2.52953 D22 1.33385 0.00079 0.00000 0.06551 0.06550 1.39935 D23 -1.88963 0.00071 0.00000 0.06871 0.06870 -1.82093 D24 -0.92592 0.00034 0.00000 0.06588 0.06588 -0.86004 D25 2.13379 0.00026 0.00000 0.06908 0.06908 2.20286 D26 2.57833 0.00059 0.00000 0.07274 0.07276 2.65109 D27 -0.64515 0.00051 0.00000 0.07594 0.07596 -0.56920 D28 0.25486 -0.00031 0.00000 -0.00244 -0.00242 0.25244 D29 -2.75599 -0.00028 0.00000 -0.01710 -0.01711 -2.77310 D30 2.38235 0.00014 0.00000 -0.00112 -0.00112 2.38124 D31 -0.62850 0.00017 0.00000 -0.01578 -0.01580 -0.64430 D32 -1.15274 -0.00007 0.00000 -0.00551 -0.00552 -1.15826 D33 2.11959 -0.00004 0.00000 -0.02017 -0.02020 2.09939 D34 3.09900 0.00027 0.00000 0.02618 0.02617 3.12517 D35 -0.11794 0.00017 0.00000 0.02886 0.02886 -0.08908 D36 -3.10004 0.00003 0.00000 -0.01777 -0.01775 -3.11779 D37 0.03881 0.00056 0.00000 -0.00658 -0.00661 0.03220 D38 -0.55859 -0.00011 0.00000 -0.31104 -0.31093 -0.86952 D39 1.55826 -0.00013 0.00000 -0.30708 -0.30706 1.25120 D40 -2.65485 0.00005 0.00000 -0.30272 -0.30284 -2.95769 D41 3.13288 -0.00003 0.00000 -0.17450 -0.17451 2.95837 D42 -1.07312 -0.00033 0.00000 -0.17928 -0.17924 -1.25236 D43 1.04980 0.00006 0.00000 -0.17838 -0.17840 0.87140 D44 -0.37958 -0.00029 0.00000 0.00343 0.00341 -0.37618 D45 2.62398 -0.00024 0.00000 0.01919 0.01916 2.64314 D46 2.65544 0.00040 0.00000 0.00352 0.00351 2.65895 D47 -0.62418 0.00045 0.00000 0.01927 0.01926 -0.60492 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.537358 0.001800 NO RMS Displacement 0.127836 0.001200 NO Predicted change in Energy=-7.497475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977655 -0.725331 0.217536 2 6 0 1.005377 -0.948696 -0.486425 3 1 0 -0.614195 -1.256858 1.106172 4 1 0 1.836258 -1.377956 0.085050 5 6 0 1.152068 0.516718 -0.664734 6 6 0 -1.778839 0.470592 0.582205 7 8 0 1.394034 1.355976 0.171786 8 8 0 -2.091644 0.842274 1.688701 9 8 0 -2.164561 1.154273 -0.551506 10 8 0 1.067876 0.824178 -2.005766 11 6 0 -2.933269 2.370107 -0.343724 12 1 0 -3.767707 2.183968 0.341389 13 1 0 -2.269008 3.140966 0.059747 14 1 0 -3.276562 2.610314 -1.354795 15 6 0 1.171449 2.231435 -2.355164 16 1 0 1.272735 2.201141 -3.444913 17 1 0 0.252713 2.737432 -2.042515 18 1 0 2.047123 2.678005 -1.872320 19 6 0 -1.094283 -1.355637 -1.050163 20 1 0 -1.972436 -1.382560 -1.673462 21 6 0 0.201371 -1.779582 -1.312814 22 1 0 0.547625 -2.613016 -1.898045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116098 0.000000 3 H 1.097405 2.292235 0.000000 4 H 2.891639 1.095998 2.657456 0.000000 5 C 2.618549 1.483492 3.066164 2.149438 0.000000 6 C 1.484961 3.302758 2.148260 4.090626 3.185466 7 O 3.155763 2.428129 3.425341 2.770826 1.209408 8 O 2.421298 4.186919 2.632214 4.788479 4.020735 9 O 2.352250 3.804632 3.311357 4.777441 3.379249 10 O 3.395327 2.335676 4.104172 3.132303 1.378401 11 C 3.704210 5.152451 4.542596 6.081136 4.497563 12 H 4.032833 5.768985 4.729567 6.645106 5.291142 13 H 4.079307 5.267375 4.813966 6.105286 4.372106 14 H 4.345541 5.635213 5.300903 6.642318 4.946927 15 C 4.469888 3.692289 5.228533 4.407304 2.407942 16 H 5.200194 4.329619 6.019188 5.058472 3.252881 17 H 4.314204 4.071296 5.159468 4.895975 2.763818 18 H 5.009937 4.019812 5.606886 4.508501 2.632593 19 C 1.420545 2.211781 2.211339 3.142814 2.949637 20 H 2.235489 3.234914 3.096285 4.195061 3.793061 21 C 2.200800 1.421167 2.605740 2.188192 2.568429 22 H 3.219552 2.229836 3.494897 2.668073 3.417842 6 7 8 9 10 6 C 0.000000 7 O 3.319559 0.000000 8 O 1.208441 3.835997 0.000000 9 O 1.378949 3.636954 2.263004 0.000000 10 O 3.863470 2.265154 4.861274 3.559843 0.000000 11 C 2.407947 4.474345 2.678312 1.453388 4.600157 12 H 2.636142 5.230478 2.534675 2.104188 5.544459 13 H 2.764801 4.076349 2.822930 2.081223 4.557263 14 H 3.251700 5.071319 3.713874 2.000469 4.742171 15 C 4.520277 2.683551 5.378698 3.942388 1.453678 16 H 5.340841 3.716117 6.286458 4.613322 2.002283 17 H 4.019318 2.848536 4.796833 3.251571 2.079996 18 H 5.053251 2.520447 5.760223 4.669538 2.100811 19 C 2.543296 3.877851 3.650605 2.773770 3.215540 20 H 2.925694 4.715680 4.033390 2.780507 3.771420 21 C 3.546211 3.668543 4.597950 3.845092 2.830296 22 H 4.590502 4.555602 5.636445 4.833383 3.478012 11 12 13 14 15 11 C 0.000000 12 H 1.095588 0.000000 13 H 1.094648 1.800352 0.000000 14 H 1.094447 1.816600 1.815953 0.000000 15 C 4.573165 5.627514 4.300673 4.574832 0.000000 16 H 5.228422 6.304160 5.070488 5.023158 1.094864 17 H 3.629229 4.706708 3.307782 3.597902 1.094467 18 H 5.218785 6.241540 4.751442 5.349209 1.095157 19 C 4.214510 4.648915 4.778213 4.536949 4.438880 20 H 4.095597 4.472442 4.853273 4.212522 4.838356 21 C 5.290088 5.848050 5.674372 5.600801 4.256266 22 H 6.274078 6.829949 6.698857 6.496361 4.905795 16 17 18 19 20 16 H 0.000000 17 H 1.815151 0.000000 18 H 1.816624 1.803442 0.000000 19 C 4.897782 4.421806 5.178285 0.000000 20 H 5.148989 4.697001 5.717043 1.077209 0.000000 21 C 4.641101 4.575862 4.856946 1.388321 2.239002 22 H 5.108297 5.360517 5.499460 2.235121 2.813390 21 22 21 C 0.000000 22 H 1.075639 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.536494 1.452415 0.148996 2 6 0 -1.553671 1.288268 0.435590 3 1 0 0.491198 2.171386 0.976840 4 1 0 -2.124655 1.778748 1.232220 5 6 0 -1.452441 -0.176788 0.645624 6 6 0 1.647370 0.482628 0.323859 7 8 0 -1.126574 -0.772690 1.646312 8 8 0 2.478543 0.459991 1.200768 9 8 0 1.637960 -0.447208 -0.694382 10 8 0 -1.894799 -0.831586 -0.483778 11 6 0 2.656613 -1.482169 -0.634895 12 1 0 3.645806 -1.038179 -0.477790 13 1 0 2.410424 -2.170870 0.179561 14 1 0 2.570181 -1.957853 -1.616765 15 6 0 -1.842024 -2.283972 -0.452642 16 1 0 -2.408971 -2.563765 -1.346518 17 1 0 -0.795161 -2.596840 -0.516280 18 1 0 -2.307146 -2.660190 0.464685 19 6 0 -0.042159 1.718236 -1.120826 20 1 0 0.452253 1.654494 -2.075747 21 6 0 -1.380641 1.931241 -0.819943 22 1 0 -2.112206 2.535864 -1.326146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958872 0.7950375 0.6341470 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0255680568 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 -0.005733 0.022594 -0.017980 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148322699882 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9963 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 -0.000864989 0.000599402 -0.000677734 2 6 0.000983665 0.000840716 0.000350561 3 1 0.000421320 0.000005622 -0.000284902 4 1 -0.000159708 -0.000194622 0.000000372 5 6 -0.000103846 0.000502909 0.000226808 6 6 -0.000339941 -0.000161881 0.000611710 7 8 0.000401312 0.000040371 0.000088644 8 8 -0.000121316 0.000180330 -0.000146885 9 8 -0.000062363 -0.000009728 0.000067049 10 8 -0.000485393 -0.000493199 -0.000096777 11 6 0.000007198 0.000091659 -0.000162359 12 1 0.000324377 -0.000315946 -0.000144524 13 1 0.000062827 0.000069359 0.000139501 14 1 -0.000148251 0.000085602 -0.000016290 15 6 0.000000792 0.000092800 0.000321711 16 1 0.000000581 -0.000191858 0.000112449 17 1 -0.000021037 0.000082376 -0.000056159 18 1 -0.000017879 0.000052399 -0.000000951 19 6 -0.000606096 0.000523834 0.000773564 20 1 0.000135181 0.000085924 0.000056140 21 6 0.000687721 -0.001708189 -0.001116102 22 1 -0.000094155 -0.000177881 -0.000045824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708189 RMS 0.000420948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040771 RMS 0.000259346 Search for a saddle point. Step number 49 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06071 -0.00033 0.00010 0.00096 0.00297 Eigenvalues --- 0.00901 0.01183 0.01387 0.01538 0.01580 Eigenvalues --- 0.02074 0.02610 0.02921 0.03608 0.03691 Eigenvalues --- 0.03816 0.04318 0.04729 0.05759 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08211 0.08325 Eigenvalues --- 0.08405 0.11274 0.11407 0.12520 0.13263 Eigenvalues --- 0.13811 0.14433 0.14567 0.14937 0.15360 Eigenvalues --- 0.16223 0.17074 0.21431 0.21705 0.24054 Eigenvalues --- 0.24367 0.25917 0.26052 0.26229 0.26396 Eigenvalues --- 0.26450 0.27272 0.27689 0.27708 0.29869 Eigenvalues --- 0.33347 0.35985 0.37068 0.38333 0.40540 Eigenvalues --- 0.50317 0.50736 0.60960 0.92010 0.92371 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64550 0.27465 0.24984 0.23989 0.21414 D30 A7 A2 D22 A3 1 0.15616 0.15404 0.13998 0.13621 -0.13228 RFO step: Lambda0=8.357712163D-06 Lambda=-3.88682313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14802371 RMS(Int)= 0.02799215 Iteration 2 RMS(Cart)= 0.05130892 RMS(Int)= 0.00247658 Iteration 3 RMS(Cart)= 0.00288053 RMS(Int)= 0.00005054 Iteration 4 RMS(Cart)= 0.00000887 RMS(Int)= 0.00005026 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99885 0.00051 0.00000 -0.02392 -0.02388 3.97497 R2 2.07380 -0.00009 0.00000 0.00340 0.00340 2.07719 R3 2.80617 0.00019 0.00000 -0.00004 -0.00004 2.80613 R4 2.68444 -0.00029 0.00000 -0.00187 -0.00187 2.68257 R5 2.07114 -0.00004 0.00000 0.00178 0.00178 2.07292 R6 2.80339 -0.00001 0.00000 0.00142 0.00142 2.80482 R7 2.68562 0.00104 0.00000 0.00849 0.00848 2.69410 R8 2.28545 0.00017 0.00000 0.00127 0.00127 2.28672 R9 2.60480 -0.00034 0.00000 -0.00295 -0.00295 2.60185 R10 2.28362 -0.00005 0.00000 0.00049 0.00049 2.28411 R11 2.60584 0.00001 0.00000 -0.00027 -0.00027 2.60557 R12 2.74651 -0.00021 0.00000 0.00064 0.00064 2.74715 R13 2.74705 -0.00006 0.00000 0.00030 0.00030 2.74735 R14 2.07036 -0.00028 0.00000 -0.00128 -0.00128 2.06908 R15 2.06859 0.00014 0.00000 0.00098 0.00098 2.06956 R16 2.06820 0.00008 0.00000 0.00035 0.00035 2.06855 R17 2.06899 -0.00011 0.00000 0.00031 0.00031 2.06930 R18 2.06824 0.00004 0.00000 0.00012 0.00012 2.06836 R19 2.06955 0.00001 0.00000 -0.00213 -0.00213 2.06741 R20 2.03563 -0.00014 0.00000 -0.00166 -0.00166 2.03397 R21 2.62355 0.00094 0.00000 0.00177 0.00171 2.62526 R22 2.03266 0.00013 0.00000 -0.00028 -0.00028 2.03238 A1 1.47855 -0.00027 0.00000 -0.00800 -0.00799 1.47056 A2 2.30812 0.00013 0.00000 0.02541 0.02542 2.33355 A3 1.30075 0.00008 0.00000 0.00502 0.00498 1.30574 A4 1.94971 0.00017 0.00000 -0.00243 -0.00243 1.94728 A5 2.13520 -0.00019 0.00000 -0.00577 -0.00579 2.12941 A6 2.13199 0.00000 0.00000 -0.00141 -0.00176 2.13023 A7 2.18746 0.00014 0.00000 -0.01659 -0.01662 2.17084 A8 1.59918 -0.00037 0.00000 0.01556 0.01549 1.61467 A9 1.29220 0.00016 0.00000 0.00588 0.00585 1.29805 A10 1.95476 0.00013 0.00000 -0.00062 -0.00051 1.95425 A11 2.09798 -0.00023 0.00000 -0.00971 -0.00977 2.08821 A12 2.16950 0.00015 0.00000 0.00915 0.00906 2.17857 A13 2.24226 0.00016 0.00000 -0.00793 -0.00794 2.23432 A14 1.90841 -0.00042 0.00000 0.00535 0.00534 1.91374 A15 2.12982 0.00027 0.00000 0.00318 0.00317 2.13299 A16 2.22966 0.00043 0.00000 0.00117 0.00116 2.23083 A17 1.92657 -0.00028 0.00000 0.00103 0.00102 1.92759 A18 2.12692 -0.00015 0.00000 -0.00225 -0.00225 2.12467 A19 2.03216 -0.00041 0.00000 -0.00392 -0.00392 2.02824 A20 2.03244 -0.00048 0.00000 -0.00612 -0.00612 2.02632 A21 1.92848 -0.00071 0.00000 -0.00959 -0.00960 1.91888 A22 1.89742 0.00009 0.00000 0.01768 0.01769 1.91511 A23 1.78998 0.00034 0.00000 -0.00879 -0.00881 1.78117 A24 1.92979 0.00011 0.00000 -0.00286 -0.00285 1.92695 A25 1.95637 0.00006 0.00000 0.00164 0.00159 1.95795 A26 1.95658 0.00009 0.00000 0.00200 0.00201 1.95860 A27 1.79162 -0.00036 0.00000 -0.00388 -0.00391 1.78771 A28 1.89556 0.00017 0.00000 0.01631 0.01632 1.91189 A29 1.92383 0.00011 0.00000 -0.01432 -0.01433 1.90950 A30 1.95495 0.00003 0.00000 -0.00018 -0.00019 1.95477 A31 1.95643 0.00005 0.00000 0.00238 0.00234 1.95877 A32 1.93557 -0.00002 0.00000 -0.00039 -0.00036 1.93521 A33 2.20730 -0.00024 0.00000 -0.00004 -0.00005 2.20725 A34 1.80051 0.00042 0.00000 -0.00050 -0.00046 1.80005 A35 2.27012 -0.00017 0.00000 0.00069 0.00067 2.27078 A36 1.81258 -0.00065 0.00000 -0.00928 -0.00926 1.80332 A37 2.19847 0.00044 0.00000 0.01266 0.01264 2.21111 A38 2.26524 0.00021 0.00000 -0.00266 -0.00269 2.26254 D1 -0.08014 0.00003 0.00000 0.00556 0.00552 -0.07461 D2 -2.15100 0.00011 0.00000 0.00051 0.00060 -2.15039 D3 1.94476 -0.00014 0.00000 -0.00299 -0.00303 1.94173 D4 1.92170 0.00006 0.00000 0.00255 0.00243 1.92413 D5 -0.14916 0.00013 0.00000 -0.00249 -0.00249 -0.15165 D6 -2.33659 -0.00012 0.00000 -0.00600 -0.00612 -2.34271 D7 -2.27336 0.00016 0.00000 0.01012 0.01012 -2.26323 D8 1.93897 0.00023 0.00000 0.00508 0.00521 1.94417 D9 -0.24846 -0.00002 0.00000 0.00157 0.00158 -0.24688 D10 -1.86199 0.00009 0.00000 -0.11724 -0.11721 -1.97920 D11 1.28863 0.00005 0.00000 -0.11085 -0.11082 1.17780 D12 -0.06151 -0.00005 0.00000 -0.11584 -0.11585 -0.17737 D13 3.08910 -0.00008 0.00000 -0.10946 -0.10946 2.97964 D14 2.70464 -0.00014 0.00000 -0.14315 -0.14317 2.56146 D15 -0.42793 -0.00017 0.00000 -0.13676 -0.13678 -0.56471 D16 -2.78911 -0.00001 0.00000 -0.00209 -0.00211 -2.79122 D17 0.25119 0.00006 0.00000 -0.00055 -0.00056 0.25063 D18 2.21581 0.00018 0.00000 0.00162 0.00161 2.21742 D19 -1.02708 0.00025 0.00000 0.00316 0.00316 -1.02392 D20 -0.51077 0.00020 0.00000 0.03096 0.03092 -0.47985 D21 2.52953 0.00027 0.00000 0.03251 0.03247 2.56199 D22 1.39935 0.00026 0.00000 0.11046 0.11043 1.50978 D23 -1.82093 0.00038 0.00000 0.11940 0.11936 -1.70157 D24 -0.86004 0.00025 0.00000 0.12109 0.12108 -0.73896 D25 2.20286 0.00037 0.00000 0.13004 0.13001 2.33287 D26 2.65109 0.00017 0.00000 0.12692 0.12698 2.77807 D27 -0.56920 0.00029 0.00000 0.13586 0.13591 -0.43329 D28 0.25244 -0.00014 0.00000 -0.00218 -0.00217 0.25027 D29 -2.77310 -0.00011 0.00000 -0.00761 -0.00764 -2.78074 D30 2.38124 0.00010 0.00000 -0.01865 -0.01862 2.36262 D31 -0.64430 0.00013 0.00000 -0.02408 -0.02409 -0.66839 D32 -1.15826 0.00028 0.00000 -0.02270 -0.02272 -1.18098 D33 2.09939 0.00031 0.00000 -0.02813 -0.02819 2.07120 D34 3.12517 -0.00011 0.00000 0.00377 0.00374 3.12892 D35 -0.08908 -0.00001 0.00000 0.01142 0.01145 -0.07763 D36 -3.11779 -0.00006 0.00000 -0.00442 -0.00442 -3.12221 D37 0.03220 -0.00009 0.00000 0.00151 0.00150 0.03370 D38 -0.86952 0.00005 0.00000 -0.25891 -0.25885 -1.12837 D39 1.25120 -0.00020 0.00000 -0.25704 -0.25705 0.99415 D40 -2.95769 0.00012 0.00000 -0.25143 -0.25148 3.07401 D41 2.95837 -0.00006 0.00000 0.26588 0.26591 -3.05890 D42 -1.25236 -0.00013 0.00000 0.27090 0.27093 -0.98143 D43 0.87140 0.00002 0.00000 0.27194 0.27188 1.14328 D44 -0.37618 0.00006 0.00000 0.00481 0.00479 -0.37139 D45 2.64314 0.00005 0.00000 0.01194 0.01189 2.65503 D46 2.65895 0.00013 0.00000 0.00637 0.00635 2.66530 D47 -0.60492 0.00011 0.00000 0.01349 0.01346 -0.59146 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.921215 0.001800 NO RMS Displacement 0.187750 0.001200 NO Predicted change in Energy=-2.683698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962354 -0.718223 0.214935 2 6 0 1.019374 -0.940080 -0.454458 3 1 0 -0.598845 -1.232413 1.115888 4 1 0 1.833430 -1.360765 0.148550 5 6 0 1.181141 0.520349 -0.664137 6 6 0 -1.803813 0.456054 0.558546 7 8 0 1.520268 1.356054 0.142639 8 8 0 -2.237126 0.765177 1.643738 9 8 0 -2.075034 1.200817 -0.569672 10 8 0 0.968135 0.824110 -1.990050 11 6 0 -2.873487 2.399322 -0.371218 12 1 0 -3.876976 2.126994 -0.028178 13 1 0 -2.384444 3.052575 0.359183 14 1 0 -2.884133 2.835712 -1.375044 15 6 0 1.076280 2.228571 -2.349818 16 1 0 0.785249 2.224527 -3.405454 17 1 0 0.387032 2.817698 -1.736740 18 1 0 2.108274 2.562165 -2.206284 19 6 0 -1.064677 -1.377585 -1.038027 20 1 0 -1.937215 -1.425302 -1.666429 21 6 0 0.236680 -1.799300 -1.280063 22 1 0 0.590713 -2.638712 -1.851664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103463 0.000000 3 H 1.099203 2.273781 0.000000 4 H 2.869438 1.096942 2.620721 0.000000 5 C 2.627052 1.484245 3.067412 2.150472 0.000000 6 C 1.484941 3.308437 2.147906 4.086376 3.226304 7 O 3.235934 2.424798 3.483965 2.734814 1.210082 8 O 2.422189 4.232626 2.636846 4.829560 4.131681 9 O 2.352952 3.764582 3.307697 4.727964 3.327858 10 O 3.311727 2.339452 4.041233 3.177424 1.376840 11 C 3.703390 5.129611 4.535965 6.046775 4.478433 12 H 4.080366 5.793350 4.831215 6.693611 5.345120 13 H 4.032626 5.309358 4.703412 6.108388 4.491409 14 H 4.341857 5.508307 5.289321 6.495164 4.732098 15 C 4.406539 3.692692 5.176444 4.438294 2.402195 16 H 4.982079 4.333350 5.857361 5.155962 3.252041 17 H 4.258241 4.020571 5.051023 4.806864 2.656859 18 H 5.104117 4.064520 5.723998 4.583685 2.721545 19 C 1.419557 2.207993 2.208490 3.131657 2.964059 20 H 2.233795 3.231986 3.093498 4.185221 3.809763 21 C 2.200324 1.425655 2.600008 2.186975 2.579175 22 H 3.220423 2.240823 3.492720 2.679244 3.426148 6 7 8 9 10 6 C 0.000000 7 O 3.468789 0.000000 8 O 1.208701 4.089065 0.000000 9 O 1.378807 3.668472 2.261690 0.000000 10 O 3.783451 2.266314 4.845781 3.379388 0.000000 11 C 2.405193 4.545058 2.671224 1.453728 4.456453 12 H 2.726589 5.454702 2.709050 2.097144 5.387165 13 H 2.668108 4.262846 2.627542 2.094639 4.660981 14 H 3.250943 4.887893 3.717362 1.994027 4.389162 15 C 4.460418 2.677826 5.391537 3.762443 1.453836 16 H 5.054110 3.726052 6.062903 4.155822 1.999495 17 H 3.955439 2.636796 4.746228 3.168299 2.091946 18 H 5.233012 2.705161 6.077363 4.693808 2.089859 19 C 2.541181 3.943184 3.627386 2.808618 3.144222 20 H 2.916815 4.791957 3.980622 2.849276 3.688582 21 C 3.553972 3.691603 4.609216 3.853490 2.814496 22 H 4.595699 4.560644 5.639235 4.846823 3.486077 11 12 13 14 15 11 C 0.000000 12 H 1.094911 0.000000 13 H 1.095166 1.798445 0.000000 14 H 1.094630 1.817159 1.817763 0.000000 15 C 4.420936 5.471296 4.471496 4.123551 0.000000 16 H 4.756416 5.757765 4.990502 4.237980 1.095027 17 H 3.559589 4.645215 3.482691 3.291150 1.094531 18 H 5.311490 6.384101 5.196791 5.068522 1.094028 19 C 4.240455 4.605529 4.829110 4.601725 4.394184 20 H 4.145109 4.366388 4.935028 4.374677 4.785286 21 C 5.303543 5.822814 5.753096 5.588545 4.251241 22 H 6.290802 6.782131 6.791918 6.501618 4.916745 16 17 18 19 20 16 H 0.000000 17 H 1.815224 0.000000 18 H 1.817251 1.802344 0.000000 19 C 4.690644 4.494002 5.191732 0.000000 20 H 4.874143 4.838400 5.705902 1.076331 0.000000 21 C 4.583601 4.641964 4.835611 1.389228 2.239413 22 H 5.109129 5.461419 5.429353 2.234449 2.810177 21 22 21 C 0.000000 22 H 1.075491 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.504228 1.451881 0.141652 2 6 0 -1.571288 1.271394 0.431848 3 1 0 0.446135 2.171183 0.970795 4 1 0 -2.130328 1.769805 1.233311 5 6 0 -1.479698 -0.194289 0.647184 6 6 0 1.648171 0.519593 0.306822 7 8 0 -1.258234 -0.783319 1.680767 8 8 0 2.550897 0.588712 1.107614 9 8 0 1.580898 -0.494987 -0.624420 10 8 0 -1.777883 -0.853843 -0.524039 11 6 0 2.631723 -1.497382 -0.558855 12 1 0 3.599676 -1.039205 -0.786826 13 1 0 2.648953 -1.950222 0.438154 14 1 0 2.318622 -2.207604 -1.330715 15 6 0 -1.713925 -2.305435 -0.474752 16 1 0 -1.898396 -2.584999 -1.517296 17 1 0 -0.720717 -2.616884 -0.136320 18 1 0 -2.490612 -2.680885 0.198072 19 6 0 -0.073276 1.718384 -1.127445 20 1 0 0.423573 1.663337 -2.080649 21 6 0 -1.414643 1.920542 -0.827740 22 1 0 -2.150087 2.514852 -1.340182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1904064 0.8057323 0.6341296 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3802137608 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.008174 0.004654 -0.007376 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148192553952 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9963 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 0.001503181 0.000163870 0.002190666 2 6 0.000224291 0.000245691 0.000406719 3 1 -0.000551052 0.000114162 -0.000090818 4 1 -0.000242610 0.000191131 -0.000068705 5 6 -0.001041467 -0.001821126 0.000419832 6 6 -0.000650329 0.000396674 -0.000673605 7 8 -0.000241537 -0.000333225 -0.000129252 8 8 0.000631665 0.000224364 0.000113238 9 8 -0.000139006 -0.000074205 0.001318433 10 8 0.000380071 0.000384840 -0.000343247 11 6 0.000059084 0.000176108 -0.000693965 12 1 0.000610343 -0.000626146 -0.000252728 13 1 0.000175870 0.000056697 0.000011330 14 1 -0.000484931 0.000570255 0.000047707 15 6 -0.000134033 0.000023310 -0.000282209 16 1 0.000121607 -0.000011424 0.000059024 17 1 -0.000183747 0.000312028 -0.000010753 18 1 0.000049069 0.000006225 0.000009419 19 6 0.001367290 -0.001197289 -0.001704482 20 1 -0.000129532 -0.000285323 -0.000156469 21 6 -0.001820760 0.001103987 -0.000629573 22 1 0.000496533 0.000379397 0.000459439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190666 RMS 0.000677275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034242 RMS 0.000461931 Search for a saddle point. Step number 50 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06076 0.00000 0.00025 0.00118 0.00341 Eigenvalues --- 0.00900 0.01183 0.01389 0.01539 0.01581 Eigenvalues --- 0.02075 0.02609 0.02925 0.03610 0.03691 Eigenvalues --- 0.03813 0.04329 0.04733 0.05770 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08221 0.08340 Eigenvalues --- 0.08417 0.11274 0.11406 0.12521 0.13266 Eigenvalues --- 0.13813 0.14443 0.14572 0.14937 0.15361 Eigenvalues --- 0.16227 0.17077 0.21432 0.21710 0.24058 Eigenvalues --- 0.24368 0.25917 0.26054 0.26234 0.26397 Eigenvalues --- 0.26450 0.27272 0.27689 0.27708 0.29884 Eigenvalues --- 0.33351 0.35986 0.37070 0.38333 0.40568 Eigenvalues --- 0.50317 0.50741 0.60974 0.92010 0.92371 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64618 0.27582 0.25115 0.23906 0.21357 D30 A7 A2 D22 A3 1 0.15687 0.15451 0.13871 0.13254 -0.13247 RFO step: Lambda0=2.195195879D-05 Lambda=-3.49714627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08108302 RMS(Int)= 0.00568651 Iteration 2 RMS(Cart)= 0.00647544 RMS(Int)= 0.00003197 Iteration 3 RMS(Cart)= 0.00003795 RMS(Int)= 0.00002159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97497 -0.00120 0.00000 0.01307 0.01309 3.98806 R2 2.07719 -0.00031 0.00000 -0.00306 -0.00306 2.07413 R3 2.80613 0.00043 0.00000 0.00026 0.00026 2.80639 R4 2.68257 0.00203 0.00000 0.00676 0.00676 2.68933 R5 2.07292 -0.00029 0.00000 -0.00199 -0.00199 2.07093 R6 2.80482 -0.00149 0.00000 -0.00309 -0.00309 2.80172 R7 2.69410 -0.00029 0.00000 -0.00118 -0.00118 2.69292 R8 2.28672 -0.00038 0.00000 -0.00047 -0.00047 2.28625 R9 2.60185 0.00067 0.00000 0.00231 0.00231 2.60416 R10 2.28411 -0.00007 0.00000 -0.00043 -0.00043 2.28368 R11 2.60557 -0.00034 0.00000 0.00012 0.00012 2.60569 R12 2.74715 -0.00017 0.00000 -0.00056 -0.00056 2.74659 R13 2.74735 0.00036 0.00000 0.00002 0.00002 2.74738 R14 2.06908 -0.00048 0.00000 -0.00087 -0.00087 2.06821 R15 2.06956 0.00012 0.00000 0.00015 0.00015 2.06971 R16 2.06855 0.00019 0.00000 -0.00026 -0.00026 2.06829 R17 2.06930 -0.00009 0.00000 -0.00033 -0.00033 2.06897 R18 2.06836 0.00028 0.00000 0.00030 0.00030 2.06866 R19 2.06741 0.00005 0.00000 0.00127 0.00127 2.06869 R20 2.03397 0.00021 0.00000 0.00103 0.00103 2.03500 R21 2.62526 -0.00118 0.00000 -0.00160 -0.00162 2.62364 R22 2.03238 -0.00038 0.00000 -0.00061 -0.00061 2.03177 A1 1.47056 0.00033 0.00000 0.00469 0.00470 1.47527 A2 2.33355 -0.00033 0.00000 -0.01621 -0.01619 2.31736 A3 1.30574 -0.00033 0.00000 -0.00345 -0.00346 1.30228 A4 1.94728 -0.00019 0.00000 0.00259 0.00260 1.94988 A5 2.12941 0.00000 0.00000 0.00114 0.00113 2.13054 A6 2.13023 0.00034 0.00000 0.00257 0.00243 2.13266 A7 2.17084 -0.00018 0.00000 0.00806 0.00805 2.17888 A8 1.61467 -0.00071 0.00000 -0.01618 -0.01621 1.59846 A9 1.29805 0.00055 0.00000 -0.00130 -0.00131 1.29674 A10 1.95425 0.00048 0.00000 0.00285 0.00289 1.95714 A11 2.08821 0.00007 0.00000 0.00553 0.00550 2.09371 A12 2.17857 -0.00051 0.00000 -0.00509 -0.00515 2.17342 A13 2.23432 -0.00048 0.00000 0.00191 0.00190 2.23622 A14 1.91374 0.00067 0.00000 0.00038 0.00037 1.91412 A15 2.13299 -0.00020 0.00000 -0.00268 -0.00268 2.13031 A16 2.23083 -0.00026 0.00000 -0.00025 -0.00026 2.23057 A17 1.92759 0.00019 0.00000 0.00002 0.00000 1.92759 A18 2.12467 0.00008 0.00000 0.00036 0.00035 2.12501 A19 2.02824 0.00038 0.00000 0.00038 0.00038 2.02862 A20 2.02632 0.00075 0.00000 0.00334 0.00334 2.02966 A21 1.91888 -0.00143 0.00000 -0.00568 -0.00568 1.91320 A22 1.91511 -0.00006 0.00000 -0.00249 -0.00249 1.91262 A23 1.78117 0.00137 0.00000 0.00758 0.00758 1.78875 A24 1.92695 0.00038 0.00000 0.00268 0.00267 1.92962 A25 1.95795 -0.00010 0.00000 -0.00109 -0.00108 1.95688 A26 1.95860 -0.00017 0.00000 -0.00107 -0.00107 1.95752 A27 1.78771 -0.00007 0.00000 0.00058 0.00057 1.78829 A28 1.91189 0.00038 0.00000 -0.00694 -0.00693 1.90495 A29 1.90950 -0.00008 0.00000 0.00762 0.00762 1.91713 A30 1.95477 -0.00008 0.00000 0.00011 0.00010 1.95487 A31 1.95877 -0.00008 0.00000 -0.00141 -0.00142 1.95735 A32 1.93521 -0.00005 0.00000 0.00011 0.00011 1.93532 A33 2.20725 0.00029 0.00000 -0.00074 -0.00074 2.20651 A34 1.80005 -0.00022 0.00000 0.00148 0.00149 1.80154 A35 2.27078 -0.00010 0.00000 -0.00087 -0.00088 2.26991 A36 1.80332 0.00012 0.00000 0.00398 0.00399 1.80731 A37 2.21111 -0.00077 0.00000 -0.01049 -0.01049 2.20062 A38 2.26254 0.00065 0.00000 0.00594 0.00592 2.26847 D1 -0.07461 -0.00016 0.00000 -0.00405 -0.00407 -0.07869 D2 -2.15039 -0.00013 0.00000 0.00188 0.00192 -2.14847 D3 1.94173 0.00026 0.00000 0.00197 0.00195 1.94368 D4 1.92413 -0.00021 0.00000 -0.00092 -0.00098 1.92315 D5 -0.15165 -0.00018 0.00000 0.00501 0.00502 -0.14663 D6 -2.34271 0.00021 0.00000 0.00510 0.00505 -2.33766 D7 -2.26323 -0.00013 0.00000 -0.00448 -0.00448 -2.26771 D8 1.94417 -0.00010 0.00000 0.00145 0.00151 1.94569 D9 -0.24688 0.00030 0.00000 0.00154 0.00154 -0.24534 D10 -1.97920 0.00010 0.00000 0.09160 0.09160 -1.88760 D11 1.17780 -0.00020 0.00000 0.08188 0.08189 1.25969 D12 -0.17737 0.00019 0.00000 0.09129 0.09128 -0.08609 D13 2.97964 -0.00011 0.00000 0.08158 0.08157 3.06121 D14 2.56146 0.00054 0.00000 0.10734 0.10734 2.66880 D15 -0.56471 0.00023 0.00000 0.09762 0.09763 -0.46709 D16 -2.79122 0.00013 0.00000 -0.00024 -0.00024 -2.79146 D17 0.25063 -0.00019 0.00000 -0.00153 -0.00152 0.24910 D18 2.21742 -0.00005 0.00000 -0.00312 -0.00313 2.21428 D19 -1.02392 -0.00037 0.00000 -0.00441 -0.00442 -1.02834 D20 -0.47985 -0.00040 0.00000 -0.02120 -0.02121 -0.50106 D21 2.56199 -0.00071 0.00000 -0.02249 -0.02249 2.53950 D22 1.50978 -0.00037 0.00000 -0.04107 -0.04108 1.46870 D23 -1.70157 -0.00050 0.00000 -0.04760 -0.04761 -1.74918 D24 -0.73896 0.00005 0.00000 -0.04242 -0.04244 -0.78139 D25 2.33287 -0.00008 0.00000 -0.04895 -0.04896 2.28391 D26 2.77807 -0.00011 0.00000 -0.05337 -0.05334 2.72473 D27 -0.43329 -0.00025 0.00000 -0.05989 -0.05987 -0.49315 D28 0.25027 -0.00001 0.00000 -0.00076 -0.00076 0.24950 D29 -2.78074 -0.00001 0.00000 0.00366 0.00363 -2.77710 D30 2.36262 0.00006 0.00000 0.00795 0.00796 2.37058 D31 -0.66839 0.00006 0.00000 0.01237 0.01236 -0.65603 D32 -1.18098 0.00030 0.00000 0.01891 0.01891 -1.16208 D33 2.07120 0.00030 0.00000 0.02333 0.02330 2.09450 D34 3.12892 -0.00002 0.00000 -0.00521 -0.00522 3.12370 D35 -0.07763 -0.00016 0.00000 -0.01107 -0.01107 -0.08870 D36 -3.12221 -0.00011 0.00000 -0.01231 -0.01231 -3.13452 D37 0.03370 -0.00039 0.00000 -0.02133 -0.02133 0.01237 D38 -1.12837 0.00023 0.00000 0.04304 0.04302 -1.08535 D39 0.99415 -0.00025 0.00000 0.04110 0.04110 1.03526 D40 3.07401 0.00026 0.00000 0.04277 0.04278 3.11679 D41 -3.05890 -0.00020 0.00000 -0.13811 -0.13811 3.08618 D42 -0.98143 -0.00017 0.00000 -0.14079 -0.14079 -1.12221 D43 1.14328 -0.00003 0.00000 -0.14022 -0.14023 1.00305 D44 -0.37139 0.00038 0.00000 0.00087 0.00087 -0.37052 D45 2.65503 0.00025 0.00000 -0.00521 -0.00524 2.64979 D46 2.66530 0.00008 0.00000 -0.00046 -0.00046 2.66484 D47 -0.59146 -0.00005 0.00000 -0.00654 -0.00657 -0.59803 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.404595 0.001800 NO RMS Displacement 0.082771 0.001200 NO Predicted change in Energy=-1.872387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961689 -0.713709 0.217884 2 6 0 1.017635 -0.954858 -0.473392 3 1 0 -0.601321 -1.237219 1.112734 4 1 0 1.837709 -1.384269 0.113170 5 6 0 1.172946 0.507232 -0.663918 6 6 0 -1.768762 0.482558 0.568657 7 8 0 1.480322 1.339225 0.158885 8 8 0 -2.109031 0.850050 1.668464 9 8 0 -2.120919 1.176603 -0.569577 10 8 0 1.005471 0.821944 -1.995067 11 6 0 -2.909296 2.381123 -0.369430 12 1 0 -3.866080 2.121272 0.094101 13 1 0 -2.353894 3.082692 0.262148 14 1 0 -3.034042 2.754730 -1.390592 15 6 0 1.105949 2.230366 -2.341371 16 1 0 0.999351 2.213946 -3.430896 17 1 0 0.290821 2.778052 -1.857690 18 1 0 2.079052 2.621634 -2.027759 19 6 0 -1.078556 -1.364234 -1.042461 20 1 0 -1.956172 -1.398067 -1.665601 21 6 0 0.215907 -1.796208 -1.298060 22 1 0 0.563065 -2.635119 -1.873988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110389 0.000000 3 H 1.097581 2.283975 0.000000 4 H 2.880495 1.095888 2.640004 0.000000 5 C 2.612458 1.482608 3.057388 2.150244 0.000000 6 C 1.485079 3.303942 2.148621 4.086459 3.189591 7 O 3.190836 2.424184 3.446901 2.747223 1.209833 8 O 2.421965 4.197771 2.634144 4.794568 4.040904 9 O 2.353123 3.795115 3.311478 4.763921 3.362515 10 O 3.335431 2.339373 4.059600 3.163014 1.378060 11 C 3.703524 5.153674 4.540480 6.078251 4.501432 12 H 4.060532 5.799594 4.793300 6.694953 5.345232 13 H 4.043866 5.311312 4.738843 6.127436 4.464213 14 H 4.348782 5.569415 5.302870 6.567082 4.824733 15 C 4.415030 3.693616 5.183604 4.430105 2.405728 16 H 5.072518 4.334569 5.925982 5.119609 3.255638 17 H 4.250787 4.047117 5.073632 4.858196 2.712907 18 H 5.041184 4.041529 5.651357 4.548525 2.674282 19 C 1.423134 2.210304 2.211052 3.136955 2.952108 20 H 2.237155 3.234397 3.095261 4.190197 3.798014 21 C 2.203776 1.425032 2.606196 2.188951 2.573693 22 H 3.223760 2.234185 3.497204 2.671730 3.422075 6 7 8 9 10 6 C 0.000000 7 O 3.385016 0.000000 8 O 1.208474 3.924484 0.000000 9 O 1.378872 3.677776 2.261770 0.000000 10 O 3.792655 2.265517 4.808573 3.454290 0.000000 11 C 2.405280 4.542401 2.671632 1.453432 4.516540 12 H 2.703578 5.403684 2.679896 2.092476 5.457553 13 H 2.682727 4.213259 2.649976 2.092658 4.635875 14 H 3.256126 4.978354 3.720386 1.999586 4.518707 15 C 4.448265 2.680590 5.321667 3.829145 1.453849 16 H 5.163001 3.725989 6.125824 4.358820 1.999829 17 H 3.924071 2.748037 4.680838 3.168654 2.087093 18 H 5.111036 2.604700 5.860086 4.674844 2.095836 19 C 2.546120 3.911493 3.648842 2.786753 3.167018 20 H 2.926394 4.757205 4.024101 2.803094 3.715956 21 C 3.551946 3.681355 4.605245 3.850850 2.822047 22 H 4.596068 4.557340 5.642293 4.840918 3.487359 11 12 13 14 15 11 C 0.000000 12 H 1.094449 0.000000 13 H 1.095245 1.799798 0.000000 14 H 1.094493 1.816004 1.817061 0.000000 15 C 4.475877 5.537554 4.413081 4.280008 0.000000 16 H 4.967700 6.008878 5.063353 4.552312 1.094851 17 H 3.551510 4.639038 3.403092 3.357594 1.094688 18 H 5.262273 6.332239 5.010715 5.154360 1.094702 19 C 4.222828 4.605520 4.806625 4.572853 4.402315 20 H 4.107406 4.373791 4.894037 4.299204 4.795704 21 C 5.298994 5.826438 5.730776 5.593010 4.253701 22 H 6.283603 6.790726 6.764990 6.497948 4.917938 16 17 18 19 20 16 H 0.000000 17 H 1.815271 0.000000 18 H 1.816799 1.803097 0.000000 19 C 4.777624 4.438280 5.179618 0.000000 20 H 4.989792 4.746140 5.707205 1.076874 0.000000 21 C 4.609134 4.608976 4.849855 1.388368 2.238644 22 H 5.111530 5.420038 5.473145 2.236405 2.814299 21 22 21 C 0.000000 22 H 1.075167 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.485797 1.458807 0.148600 2 6 0 -1.596510 1.254070 0.423953 3 1 0 0.418144 2.178513 0.974511 4 1 0 -2.173743 1.740156 1.218618 5 6 0 -1.465615 -0.206555 0.642058 6 6 0 1.623811 0.521696 0.328065 7 8 0 -1.195464 -0.787264 1.668455 8 8 0 2.467662 0.538249 1.192964 9 8 0 1.623305 -0.432721 -0.667112 10 8 0 -1.798482 -0.879774 -0.513374 11 6 0 2.684128 -1.424420 -0.606673 12 1 0 3.655356 -0.930244 -0.708287 13 1 0 2.626026 -1.966750 0.343097 14 1 0 2.456835 -2.066624 -1.463311 15 6 0 -1.697067 -2.329309 -0.466037 16 1 0 -2.061213 -2.624054 -1.455593 17 1 0 -0.650360 -2.611189 -0.313430 18 1 0 -2.327770 -2.719845 0.338990 19 6 0 -0.090792 1.715885 -1.126848 20 1 0 0.411902 1.664834 -2.077822 21 6 0 -1.435773 1.900213 -0.835959 22 1 0 -2.179206 2.484965 -1.347190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1903926 0.8032764 0.6390601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4700578244 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.004591 0.000376 -0.006954 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148381621083 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9963 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 0.000370283 -0.000529625 -0.001502830 2 6 -0.000881879 -0.000242268 -0.000012375 3 1 -0.000102297 -0.000085990 -0.000000972 4 1 -0.000051284 -0.000067321 0.000037463 5 6 0.000232328 0.000199640 -0.000185342 6 6 0.000195284 -0.000179915 -0.000027060 7 8 0.000019660 0.000017411 0.000023011 8 8 0.000024629 0.000039617 0.000075807 9 8 -0.000012728 -0.000056299 0.000087496 10 8 -0.000213119 -0.000124045 -0.000059807 11 6 -0.000012587 0.000069309 -0.000191380 12 1 0.000023968 -0.000086802 -0.000017395 13 1 0.000074039 0.000001645 0.000029712 14 1 -0.000096860 0.000080196 -0.000000139 15 6 0.000047257 0.000025901 0.000169654 16 1 0.000034447 -0.000093663 0.000031983 17 1 -0.000020659 -0.000002311 -0.000051702 18 1 -0.000058309 0.000010134 0.000044336 19 6 0.000546765 0.000444378 0.001044683 20 1 0.000019478 -0.000061804 0.000116607 21 6 -0.000086954 0.000600181 0.000485037 22 1 -0.000051466 0.000041632 -0.000096788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502830 RMS 0.000305724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299758 RMS 0.000180475 Search for a saddle point. Step number 51 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06062 -0.00026 0.00006 0.00106 0.00368 Eigenvalues --- 0.00900 0.01183 0.01388 0.01541 0.01579 Eigenvalues --- 0.02079 0.02611 0.02929 0.03610 0.03691 Eigenvalues --- 0.03816 0.04319 0.04729 0.05762 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08210 0.08334 Eigenvalues --- 0.08412 0.11274 0.11406 0.12520 0.13266 Eigenvalues --- 0.13814 0.14440 0.14569 0.14936 0.15362 Eigenvalues --- 0.16226 0.17078 0.21431 0.21712 0.24066 Eigenvalues --- 0.24367 0.25917 0.26055 0.26237 0.26396 Eigenvalues --- 0.26452 0.27272 0.27689 0.27708 0.29900 Eigenvalues --- 0.33352 0.35985 0.37069 0.38334 0.40568 Eigenvalues --- 0.50317 0.50742 0.60984 0.92010 0.92371 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 -0.64570 -0.27471 -0.24992 -0.23980 -0.21431 D30 A7 A2 D22 A3 1 -0.15661 -0.15412 -0.13957 -0.13424 0.13210 RFO step: Lambda0=3.332436336D-06 Lambda=-4.02985310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08104305 RMS(Int)= 0.05352199 Iteration 2 RMS(Cart)= 0.06602939 RMS(Int)= 0.02064921 Iteration 3 RMS(Cart)= 0.03946445 RMS(Int)= 0.00216924 Iteration 4 RMS(Cart)= 0.00226782 RMS(Int)= 0.00006032 Iteration 5 RMS(Cart)= 0.00000521 RMS(Int)= 0.00006023 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98806 -0.00073 0.00000 0.00218 0.00212 3.99018 R2 2.07413 0.00001 0.00000 0.00352 0.00352 2.07764 R3 2.80639 -0.00022 0.00000 -0.00160 -0.00160 2.80479 R4 2.68933 -0.00130 0.00000 -0.03231 -0.03228 2.65705 R5 2.07093 0.00001 0.00000 -0.00011 -0.00011 2.07081 R6 2.80172 0.00004 0.00000 0.00205 0.00205 2.80378 R7 2.69292 -0.00063 0.00000 -0.02246 -0.02241 2.67051 R8 2.28625 0.00003 0.00000 0.00004 0.00004 2.28629 R9 2.60416 -0.00015 0.00000 -0.00176 -0.00176 2.60240 R10 2.28368 0.00007 0.00000 -0.00011 -0.00011 2.28357 R11 2.60569 0.00009 0.00000 0.00291 0.00291 2.60860 R12 2.74659 0.00003 0.00000 0.00032 0.00032 2.74691 R13 2.74738 -0.00010 0.00000 0.00015 0.00015 2.74752 R14 2.06821 -0.00001 0.00000 0.00169 0.00169 2.06990 R15 2.06971 0.00006 0.00000 -0.00031 -0.00031 2.06940 R16 2.06829 0.00004 0.00000 0.00009 0.00009 2.06838 R17 2.06897 -0.00003 0.00000 -0.00045 -0.00045 2.06852 R18 2.06866 -0.00001 0.00000 -0.00077 -0.00077 2.06789 R19 2.06869 -0.00004 0.00000 0.00333 0.00333 2.07202 R20 2.03500 -0.00008 0.00000 0.00146 0.00146 2.03646 R21 2.62364 -0.00045 0.00000 0.00254 0.00256 2.62619 R22 2.03177 0.00000 0.00000 0.00182 0.00182 2.03359 A1 1.47527 0.00000 0.00000 -0.00158 -0.00161 1.47365 A2 2.31736 -0.00008 0.00000 -0.01036 -0.01026 2.30709 A3 1.30228 0.00008 0.00000 -0.00437 -0.00439 1.29788 A4 1.94988 0.00005 0.00000 0.00116 0.00110 1.95098 A5 2.13054 0.00000 0.00000 -0.00177 -0.00180 2.12874 A6 2.13266 -0.00005 0.00000 0.00677 0.00672 2.13938 A7 2.17888 0.00007 0.00000 0.01011 0.01017 2.18906 A8 1.59846 0.00001 0.00000 -0.01216 -0.01223 1.58623 A9 1.29674 -0.00015 0.00000 -0.00251 -0.00254 1.29419 A10 1.95714 0.00004 0.00000 0.00256 0.00261 1.95975 A11 2.09371 0.00005 0.00000 0.00362 0.00360 2.09731 A12 2.17342 -0.00008 0.00000 -0.00482 -0.00486 2.16856 A13 2.23622 0.00006 0.00000 0.00089 0.00087 2.23709 A14 1.91412 -0.00012 0.00000 -0.00417 -0.00418 1.90993 A15 2.13031 0.00007 0.00000 0.00402 0.00400 2.13431 A16 2.23057 0.00006 0.00000 0.00526 0.00526 2.23582 A17 1.92759 -0.00015 0.00000 -0.00497 -0.00498 1.92262 A18 2.12501 0.00009 0.00000 -0.00030 -0.00030 2.12471 A19 2.02862 0.00015 0.00000 -0.00022 -0.00022 2.02840 A20 2.02966 -0.00028 0.00000 0.00500 0.00500 2.03466 A21 1.91320 -0.00017 0.00000 0.00360 0.00360 1.91680 A22 1.91262 -0.00008 0.00000 -0.00139 -0.00139 1.91123 A23 1.78875 0.00022 0.00000 -0.00165 -0.00165 1.78710 A24 1.92962 0.00006 0.00000 -0.00234 -0.00234 1.92728 A25 1.95688 -0.00003 0.00000 0.00042 0.00042 1.95730 A26 1.95752 0.00000 0.00000 0.00153 0.00153 1.95905 A27 1.78829 -0.00015 0.00000 0.01280 0.01267 1.80096 A28 1.90495 0.00004 0.00000 -0.04076 -0.04069 1.86426 A29 1.91713 0.00003 0.00000 0.02738 0.02735 1.94448 A30 1.95487 0.00003 0.00000 0.00094 0.00093 1.95580 A31 1.95735 0.00005 0.00000 -0.00359 -0.00383 1.95352 A32 1.93532 0.00000 0.00000 0.00315 0.00328 1.93861 A33 2.20651 -0.00009 0.00000 0.00091 0.00092 2.20743 A34 1.80154 0.00011 0.00000 0.00625 0.00624 1.80778 A35 2.26991 -0.00002 0.00000 -0.00650 -0.00652 2.26339 A36 1.80731 -0.00002 0.00000 -0.00361 -0.00359 1.80372 A37 2.20062 0.00008 0.00000 0.01061 0.01060 2.21122 A38 2.26847 -0.00006 0.00000 -0.00577 -0.00582 2.26264 D1 -0.07869 0.00002 0.00000 -0.01140 -0.01142 -0.09011 D2 -2.14847 -0.00007 0.00000 -0.00903 -0.00899 -2.15746 D3 1.94368 -0.00001 0.00000 -0.00834 -0.00837 1.93531 D4 1.92315 0.00006 0.00000 -0.01463 -0.01466 1.90849 D5 -0.14663 -0.00004 0.00000 -0.01226 -0.01223 -0.15886 D6 -2.33766 0.00002 0.00000 -0.01157 -0.01161 -2.34927 D7 -2.26771 0.00004 0.00000 -0.01149 -0.01152 -2.27923 D8 1.94569 -0.00005 0.00000 -0.00912 -0.00908 1.93660 D9 -0.24534 0.00001 0.00000 -0.00843 -0.00847 -0.25381 D10 -1.88760 0.00003 0.00000 0.07881 0.07879 -1.80881 D11 1.25969 0.00005 0.00000 0.08181 0.08179 1.34149 D12 -0.08609 0.00002 0.00000 0.07116 0.07114 -0.01494 D13 3.06121 0.00004 0.00000 0.07417 0.07415 3.13536 D14 2.66880 0.00002 0.00000 0.08678 0.08681 2.75562 D15 -0.46709 0.00004 0.00000 0.08978 0.08982 -0.37727 D16 -2.79146 -0.00002 0.00000 0.00039 0.00031 -2.79115 D17 0.24910 -0.00003 0.00000 0.00639 0.00635 0.25546 D18 2.21428 -0.00007 0.00000 0.00478 0.00474 2.21902 D19 -1.02834 -0.00008 0.00000 0.01078 0.01079 -1.01756 D20 -0.50106 -0.00008 0.00000 -0.01335 -0.01339 -0.51446 D21 2.53950 -0.00009 0.00000 -0.00735 -0.00735 2.53215 D22 1.46870 0.00008 0.00000 0.01494 0.01496 1.48367 D23 -1.74918 0.00017 0.00000 0.02613 0.02616 -1.72303 D24 -0.78139 -0.00002 0.00000 0.00911 0.00909 -0.77230 D25 2.28391 0.00007 0.00000 0.02031 0.02028 2.30419 D26 2.72473 -0.00008 0.00000 0.00410 0.00410 2.72883 D27 -0.49315 0.00001 0.00000 0.01529 0.01529 -0.47786 D28 0.24950 -0.00008 0.00000 0.00474 0.00465 0.25416 D29 -2.77710 -0.00007 0.00000 -0.00506 -0.00519 -2.78230 D30 2.37058 -0.00007 0.00000 0.01524 0.01522 2.38580 D31 -0.65603 -0.00006 0.00000 0.00544 0.00537 -0.65065 D32 -1.16208 -0.00001 0.00000 0.02022 0.02020 -1.14187 D33 2.09450 0.00000 0.00000 0.01042 0.01036 2.10486 D34 3.12370 -0.00014 0.00000 -0.02170 -0.02171 3.10199 D35 -0.08870 -0.00005 0.00000 -0.01145 -0.01144 -0.10013 D36 -3.13452 -0.00002 0.00000 0.02700 0.02700 -3.10752 D37 0.01237 0.00000 0.00000 0.02977 0.02976 0.04213 D38 -1.08535 0.00005 0.00000 0.02282 0.02282 -1.06252 D39 1.03526 -0.00003 0.00000 0.02133 0.02133 1.05659 D40 3.11679 0.00005 0.00000 0.02159 0.02159 3.13838 D41 3.08618 -0.00010 0.00000 -0.50320 -0.50301 2.58316 D42 -1.12221 -0.00013 0.00000 -0.51357 -0.51345 -1.63566 D43 1.00305 -0.00008 0.00000 -0.51844 -0.51876 0.48429 D44 -0.37052 0.00002 0.00000 -0.01240 -0.01245 -0.38297 D45 2.64979 0.00002 0.00000 -0.00053 -0.00066 2.64913 D46 2.66484 0.00000 0.00000 -0.00544 -0.00548 2.65936 D47 -0.59803 0.00000 0.00000 0.00643 0.00631 -0.59172 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.824402 0.001800 NO RMS Displacement 0.171568 0.001200 NO Predicted change in Energy=-3.341427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952235 -0.712887 0.209608 2 6 0 1.022351 -0.979877 -0.489114 3 1 0 -0.596820 -1.253697 1.098414 4 1 0 1.845534 -1.419100 0.085597 5 6 0 1.180798 0.484204 -0.669975 6 6 0 -1.724528 0.500633 0.575504 7 8 0 1.507416 1.308361 0.153329 8 8 0 -1.991213 0.909664 1.680873 9 8 0 -2.146903 1.156952 -0.563084 10 8 0 0.974582 0.807395 -1.992664 11 6 0 -2.881943 2.393807 -0.356051 12 1 0 -3.795796 2.192023 0.213097 13 1 0 -2.249159 3.110108 0.178455 14 1 0 -3.096179 2.714057 -1.380530 15 6 0 1.042763 2.218620 -2.335734 16 1 0 1.435606 2.208558 -3.357377 17 1 0 0.019743 2.604657 -2.292588 18 1 0 1.699981 2.766015 -1.649688 19 6 0 -1.074988 -1.339208 -1.043242 20 1 0 -1.951878 -1.352850 -1.669499 21 6 0 0.210039 -1.798806 -1.305544 22 1 0 0.531299 -2.640886 -1.893546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111513 0.000000 3 H 1.099441 2.284061 0.000000 4 H 2.888187 1.095828 2.649198 0.000000 5 C 2.599331 1.483695 3.050807 2.152982 0.000000 6 C 1.484233 3.297069 2.150077 4.082979 3.161077 7 O 3.184100 2.425706 3.447482 2.749173 1.209852 8 O 2.424205 4.166626 2.638886 4.763262 3.971039 9 O 2.349592 3.823046 3.312787 4.795454 3.396706 10 O 3.297557 2.336084 4.033878 3.167808 1.377129 11 C 3.700715 5.161682 4.543296 6.089528 4.500111 12 H 4.065016 5.811075 4.784372 6.699333 5.335068 13 H 4.037112 5.279811 4.755979 6.106460 4.402250 14 H 4.343844 5.603755 5.304246 6.607045 4.875415 15 C 4.364919 3.693347 5.151562 4.443005 2.408735 16 H 5.192302 4.308577 5.997669 5.018168 3.203194 17 H 4.267531 4.136016 5.173581 5.017957 2.911570 18 H 4.753314 3.979676 5.383813 4.532945 2.536937 19 C 1.406050 2.198865 2.196052 3.132109 2.924505 20 H 2.222584 3.221561 3.083400 4.183908 3.766627 21 C 2.196767 1.413172 2.593680 2.180434 2.560948 22 H 3.215790 2.229913 3.485509 2.671512 3.418357 6 7 8 9 10 6 C 0.000000 7 O 3.357993 0.000000 8 O 1.208415 3.838326 0.000000 9 O 1.380413 3.726959 2.262904 0.000000 10 O 3.738286 2.267193 4.722422 3.451023 0.000000 11 C 2.406556 4.550179 2.673039 1.453602 4.479732 12 H 2.698572 5.376661 2.656187 2.095871 5.434987 13 H 2.691142 4.166387 2.676891 2.091687 4.517604 14 H 3.256800 5.051910 3.721421 1.998479 4.536647 15 C 4.368602 2.690708 5.201106 3.800447 1.453926 16 H 5.326444 3.624991 6.230102 4.663509 2.009538 17 H 3.961736 3.142620 4.765012 3.127522 2.057139 18 H 4.670192 2.326522 5.306937 4.309097 2.116608 19 C 2.535203 3.887185 3.649342 2.758690 3.116095 20 H 2.920124 4.729847 4.042958 2.749781 3.651748 21 C 3.545181 3.669602 4.593474 3.852652 2.801597 22 H 4.588475 4.554014 5.634354 4.833888 3.478069 11 12 13 14 15 11 C 0.000000 12 H 1.095342 0.000000 13 H 1.095079 1.798934 0.000000 14 H 1.094538 1.817039 1.817892 0.000000 15 C 4.399222 5.468903 4.237056 4.276531 0.000000 16 H 5.261511 6.333729 5.185787 4.969963 1.094614 17 H 3.494913 4.583347 3.392558 3.248506 1.094283 18 H 4.775570 5.831209 4.365342 4.803988 1.096466 19 C 4.203894 4.631499 4.761054 4.541799 4.337459 20 H 4.077696 4.417050 4.839556 4.234698 4.708200 21 C 5.295271 5.854887 5.687472 5.594876 4.230181 22 H 6.273934 6.820462 6.715509 6.488236 4.906315 16 17 18 19 20 16 H 0.000000 17 H 1.815306 0.000000 18 H 1.815724 1.806255 0.000000 19 C 4.923916 4.279413 4.992103 0.000000 20 H 5.196885 4.465131 5.504682 1.077646 0.000000 21 C 4.665940 4.516741 4.814141 1.389722 2.237236 22 H 5.145647 5.285513 5.537135 2.235518 2.806315 21 22 21 C 0.000000 22 H 1.076129 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.417653 1.474994 0.133561 2 6 0 -1.657497 1.201602 0.411942 3 1 0 0.321535 2.208839 0.946583 4 1 0 -2.259830 1.669271 1.198911 5 6 0 -1.458428 -0.250305 0.643650 6 6 0 1.578337 0.573228 0.339906 7 8 0 -1.173487 -0.810400 1.677499 8 8 0 2.377388 0.581785 1.246388 9 8 0 1.662657 -0.337741 -0.693809 10 8 0 -1.730608 -0.940899 -0.516299 11 6 0 2.732471 -1.317435 -0.600777 12 1 0 3.702282 -0.808424 -0.588633 13 1 0 2.603085 -1.914965 0.307746 14 1 0 2.588591 -1.909450 -1.510079 15 6 0 -1.534461 -2.381004 -0.477219 16 1 0 -2.296806 -2.755693 -1.167593 17 1 0 -0.520474 -2.572362 -0.841454 18 1 0 -1.670359 -2.776103 0.536520 19 6 0 -0.164720 1.682515 -1.129275 20 1 0 0.336081 1.630563 -2.082070 21 6 0 -1.516553 1.833177 -0.844363 22 1 0 -2.272515 2.385726 -1.374707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1922136 0.8119960 0.6507384 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5249011343 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.000132 0.002063 -0.021037 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148106636979 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9963 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 -0.002089724 0.004431268 0.010834652 2 6 0.008473938 0.002524778 0.002012438 3 1 0.000638037 0.001070928 0.000228882 4 1 0.000676024 0.000171644 -0.000069626 5 6 -0.001100629 -0.000261061 0.001418733 6 6 -0.001887642 0.000025380 0.000395031 7 8 0.000719731 0.000067987 0.000041317 8 8 0.000440601 -0.000067674 -0.000526573 9 8 0.000289085 0.000796029 0.000835840 10 8 0.000791996 0.000458648 0.000142897 11 6 -0.000401293 -0.000327991 -0.000174906 12 1 0.000349184 -0.000224956 -0.000271306 13 1 0.000139553 -0.000023841 -0.000058269 14 1 -0.000186424 0.000203335 0.000121232 15 6 -0.000316103 -0.000140559 -0.000820521 16 1 0.000011316 0.000287048 0.000014800 17 1 -0.000172621 0.000261538 0.000013147 18 1 0.000218149 -0.000082810 -0.000023852 19 6 -0.005548196 -0.004489489 -0.009355583 20 1 -0.000166423 0.000527705 -0.000777236 21 6 -0.000994963 -0.004883236 -0.004726650 22 1 0.000116403 -0.000324670 0.000745553 ------------------------------------------------------------------- Cartesian Forces: Max 0.010834652 RMS 0.002537371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010802686 RMS 0.001482241 Search for a saddle point. Step number 52 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06074 0.00003 0.00011 0.00110 0.00368 Eigenvalues --- 0.00903 0.01186 0.01388 0.01553 0.01579 Eigenvalues --- 0.02082 0.02609 0.02931 0.03610 0.03690 Eigenvalues --- 0.03818 0.04310 0.04725 0.05754 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08213 0.08364 Eigenvalues --- 0.08422 0.11275 0.11405 0.12523 0.13266 Eigenvalues --- 0.13809 0.14440 0.14567 0.14936 0.15360 Eigenvalues --- 0.16226 0.17080 0.21431 0.21713 0.24098 Eigenvalues --- 0.24367 0.25917 0.26056 0.26247 0.26396 Eigenvalues --- 0.26471 0.27272 0.27689 0.27708 0.29986 Eigenvalues --- 0.33355 0.35994 0.37071 0.38345 0.40560 Eigenvalues --- 0.50317 0.50744 0.60948 0.92011 0.92371 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64351 0.27469 0.24882 0.23996 0.21329 D30 A7 A2 D22 A3 1 0.15671 0.15505 0.14005 0.13558 -0.13304 RFO step: Lambda0=1.701534250D-04 Lambda=-1.01104107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07442540 RMS(Int)= 0.00151779 Iteration 2 RMS(Cart)= 0.00258316 RMS(Int)= 0.00008806 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00008804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99018 0.00569 0.00000 -0.01292 -0.01307 3.97711 R2 2.07764 -0.00014 0.00000 -0.00323 -0.00323 2.07441 R3 2.80479 0.00104 0.00000 -0.00075 -0.00075 2.80404 R4 2.65705 0.01080 0.00000 0.04846 0.04855 2.70560 R5 2.07081 0.00040 0.00000 0.00020 0.00020 2.07101 R6 2.80378 0.00050 0.00000 -0.00088 -0.00088 2.80289 R7 2.67051 0.00736 0.00000 0.03412 0.03421 2.70472 R8 2.28629 0.00027 0.00000 0.00039 0.00039 2.28667 R9 2.60240 0.00075 0.00000 0.00011 0.00011 2.60250 R10 2.28357 -0.00060 0.00000 -0.00019 -0.00019 2.28338 R11 2.60860 -0.00023 0.00000 -0.00043 -0.00043 2.60818 R12 2.74691 -0.00032 0.00000 -0.00070 -0.00070 2.74621 R13 2.74752 0.00050 0.00000 -0.00024 -0.00024 2.74729 R14 2.06990 -0.00039 0.00000 -0.00156 -0.00156 2.06834 R15 2.06940 0.00004 0.00000 0.00050 0.00050 2.06990 R16 2.06838 -0.00002 0.00000 -0.00036 -0.00036 2.06801 R17 2.06852 -0.00001 0.00000 -0.00021 -0.00021 2.06831 R18 2.06789 0.00025 0.00000 0.00018 0.00018 2.06807 R19 2.07202 0.00007 0.00000 0.00060 0.00060 2.07262 R20 2.03646 0.00058 0.00000 -0.00230 -0.00230 2.03415 R21 2.62619 0.00325 0.00000 -0.00442 -0.00438 2.62181 R22 2.03359 -0.00012 0.00000 -0.00275 -0.00275 2.03084 A1 1.47365 -0.00024 0.00000 0.00261 0.00255 1.47621 A2 2.30709 0.00041 0.00000 0.00773 0.00794 2.31504 A3 1.29788 0.00033 0.00000 0.00886 0.00875 1.30664 A4 1.95098 -0.00027 0.00000 -0.00061 -0.00069 1.95029 A5 2.12874 0.00028 0.00000 -0.00037 -0.00044 2.12830 A6 2.13938 -0.00015 0.00000 -0.00667 -0.00675 2.13263 A7 2.18906 -0.00028 0.00000 -0.01862 -0.01845 2.17060 A8 1.58623 0.00025 0.00000 0.01130 0.01113 1.59736 A9 1.29419 0.00049 0.00000 0.00637 0.00627 1.30046 A10 1.95975 -0.00058 0.00000 -0.00066 -0.00059 1.95916 A11 2.09731 -0.00007 0.00000 -0.00672 -0.00676 2.09055 A12 2.16856 0.00058 0.00000 0.00832 0.00828 2.17685 A13 2.23709 -0.00019 0.00000 -0.00224 -0.00225 2.23484 A14 1.90993 0.00028 0.00000 0.00190 0.00189 1.91182 A15 2.13431 -0.00013 0.00000 -0.00027 -0.00029 2.13402 A16 2.23582 -0.00048 0.00000 -0.00456 -0.00456 2.23127 A17 1.92262 0.00084 0.00000 0.00614 0.00614 1.92876 A18 2.12471 -0.00035 0.00000 -0.00158 -0.00158 2.12313 A19 2.02840 0.00004 0.00000 -0.00046 -0.00046 2.02794 A20 2.03466 0.00141 0.00000 0.00494 0.00494 2.03960 A21 1.91680 -0.00051 0.00000 -0.00160 -0.00160 1.91520 A22 1.91123 -0.00015 0.00000 -0.00332 -0.00332 1.90791 A23 1.78710 0.00055 0.00000 0.00489 0.00490 1.79200 A24 1.92728 0.00023 0.00000 0.00273 0.00273 1.93001 A25 1.95730 -0.00008 0.00000 -0.00155 -0.00155 1.95574 A26 1.95905 -0.00006 0.00000 -0.00126 -0.00125 1.95780 A27 1.80096 0.00042 0.00000 0.00239 0.00239 1.80335 A28 1.86426 0.00031 0.00000 0.00230 0.00230 1.86657 A29 1.94448 -0.00031 0.00000 -0.00243 -0.00243 1.94204 A30 1.95580 -0.00013 0.00000 -0.00077 -0.00077 1.95502 A31 1.95352 -0.00023 0.00000 -0.00204 -0.00204 1.95148 A32 1.93861 -0.00001 0.00000 0.00077 0.00077 1.93938 A33 2.20743 0.00093 0.00000 -0.00314 -0.00310 2.20433 A34 1.80778 -0.00157 0.00000 -0.00990 -0.00995 1.79783 A35 2.26339 0.00064 0.00000 0.01192 0.01188 2.27527 A36 1.80372 0.00066 0.00000 0.00401 0.00403 1.80775 A37 2.21122 -0.00065 0.00000 -0.01167 -0.01165 2.19957 A38 2.26264 -0.00001 0.00000 0.00684 0.00677 2.26941 D1 -0.09011 0.00025 0.00000 0.01759 0.01758 -0.07253 D2 -2.15746 0.00090 0.00000 0.01672 0.01680 -2.14066 D3 1.93531 0.00047 0.00000 0.01292 0.01285 1.94816 D4 1.90849 -0.00023 0.00000 0.02160 0.02156 1.93005 D5 -0.15886 0.00042 0.00000 0.02072 0.02078 -0.13808 D6 -2.34927 -0.00001 0.00000 0.01692 0.01682 -2.33245 D7 -2.27923 -0.00005 0.00000 0.02190 0.02183 -2.25740 D8 1.93660 0.00060 0.00000 0.02102 0.02105 1.95766 D9 -0.25381 0.00017 0.00000 0.01722 0.01710 -0.23671 D10 -1.80881 0.00040 0.00000 0.05445 0.05441 -1.75440 D11 1.34149 0.00027 0.00000 0.05371 0.05367 1.39516 D12 -0.01494 0.00002 0.00000 0.06245 0.06243 0.04749 D13 3.13536 -0.00010 0.00000 0.06171 0.06170 -3.08613 D14 2.75562 -0.00029 0.00000 0.04134 0.04139 2.79700 D15 -0.37727 -0.00042 0.00000 0.04060 0.04065 -0.33662 D16 -2.79115 0.00021 0.00000 -0.00288 -0.00314 -2.79428 D17 0.25546 0.00017 0.00000 -0.01371 -0.01384 0.24162 D18 2.21902 0.00040 0.00000 -0.01293 -0.01302 2.20601 D19 -1.01756 0.00036 0.00000 -0.02376 -0.02372 -1.04127 D20 -0.51446 0.00088 0.00000 0.01054 0.01040 -0.50406 D21 2.53215 0.00083 0.00000 -0.00030 -0.00030 2.53184 D22 1.48367 -0.00002 0.00000 0.00208 0.00217 1.48583 D23 -1.72303 -0.00060 0.00000 -0.00852 -0.00844 -1.73146 D24 -0.77230 0.00037 0.00000 0.01738 0.01733 -0.75497 D25 2.30419 -0.00020 0.00000 0.00677 0.00673 2.31092 D26 2.72883 0.00064 0.00000 0.01620 0.01615 2.74498 D27 -0.47786 0.00006 0.00000 0.00559 0.00555 -0.47231 D28 0.25416 0.00063 0.00000 -0.01118 -0.01146 0.24270 D29 -2.78230 0.00065 0.00000 -0.00422 -0.00453 -2.78683 D30 2.38580 0.00055 0.00000 -0.02969 -0.02978 2.35602 D31 -0.65065 0.00057 0.00000 -0.02273 -0.02285 -0.67350 D32 -1.14187 0.00019 0.00000 -0.02693 -0.02702 -1.16890 D33 2.10486 0.00020 0.00000 -0.01997 -0.02009 2.08476 D34 3.10199 0.00032 0.00000 -0.00181 -0.00181 3.10018 D35 -0.10013 -0.00022 0.00000 -0.01177 -0.01178 -0.11191 D36 -3.10752 -0.00040 0.00000 -0.06087 -0.06087 3.11480 D37 0.04213 -0.00052 0.00000 -0.06153 -0.06153 -0.01940 D38 -1.06252 0.00007 0.00000 0.03867 0.03867 -1.02385 D39 1.05659 -0.00006 0.00000 0.03892 0.03892 1.09551 D40 3.13838 0.00010 0.00000 0.03857 0.03857 -3.10624 D41 2.58316 0.00002 0.00000 -0.01432 -0.01432 2.56884 D42 -1.63566 0.00020 0.00000 -0.01308 -0.01308 -1.64874 D43 0.48429 0.00020 0.00000 -0.01209 -0.01209 0.47220 D44 -0.38297 0.00018 0.00000 0.02622 0.02604 -0.35693 D45 2.64913 0.00011 0.00000 0.01739 0.01714 2.66627 D46 2.65936 0.00014 0.00000 0.01368 0.01348 2.67285 D47 -0.59172 0.00007 0.00000 0.00485 0.00458 -0.58714 Item Value Threshold Converged? Maximum Force 0.010803 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.361155 0.001800 NO RMS Displacement 0.074797 0.001200 NO Predicted change in Energy=-4.398982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941161 -0.679793 0.213762 2 6 0 1.015408 -0.982365 -0.500113 3 1 0 -0.588484 -1.218291 1.102946 4 1 0 1.820754 -1.446831 0.080196 5 6 0 1.219120 0.476225 -0.676127 6 6 0 -1.701098 0.541969 0.576481 7 8 0 1.579670 1.283879 0.149666 8 8 0 -1.907376 0.986005 1.681156 9 8 0 -2.192267 1.159887 -0.555706 10 8 0 1.025353 0.812202 -1.997571 11 6 0 -2.989060 2.355783 -0.339295 12 1 0 -3.851060 2.116415 0.291278 13 1 0 -2.367940 3.124383 0.133193 14 1 0 -3.287294 2.632680 -1.355158 15 6 0 1.134381 2.220896 -2.339961 16 1 0 1.542512 2.202827 -3.355362 17 1 0 0.121849 2.635224 -2.312136 18 1 0 1.796903 2.749452 -1.643812 19 6 0 -1.101329 -1.330088 -1.051681 20 1 0 -1.991172 -1.335289 -1.657361 21 6 0 0.176558 -1.794204 -1.328245 22 1 0 0.494203 -2.633224 -1.919910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104597 0.000000 3 H 1.097729 2.279896 0.000000 4 H 2.869559 1.095934 2.627295 0.000000 5 C 2.606740 1.483228 3.050232 2.152239 0.000000 6 C 1.483836 3.295763 2.147928 4.074932 3.178211 7 O 3.196045 2.424143 3.445357 2.742212 1.210056 8 O 2.421094 4.144282 2.633006 4.730826 3.948624 9 O 2.354096 3.857656 3.313454 4.827390 3.481301 10 O 3.314095 2.337296 4.042348 3.170649 1.377186 11 C 3.703307 5.215827 4.540576 6.145743 4.621144 12 H 4.036372 5.823337 4.735343 6.701549 5.415979 13 H 4.063735 5.358498 4.792255 6.200320 4.531528 14 H 4.351818 5.684443 5.306207 6.692893 5.041741 15 C 4.386727 3.695954 5.162352 4.447527 2.412344 16 H 5.216970 4.309958 6.010133 5.020009 3.203754 17 H 4.301103 4.143528 5.197782 5.027197 2.922637 18 H 4.765218 3.980608 5.383097 4.536691 2.537284 19 C 1.431742 2.214885 2.217640 3.135817 2.964506 20 H 2.243502 3.240880 3.098471 4.190744 3.814496 21 C 2.206580 1.431277 2.612978 2.192659 2.582061 22 H 3.229354 2.238932 3.508833 2.677255 3.426540 6 7 8 9 10 6 C 0.000000 7 O 3.390581 0.000000 8 O 1.208315 3.820167 0.000000 9 O 1.380187 3.839327 2.261625 0.000000 10 O 3.759296 2.267239 4.707880 3.543013 0.000000 11 C 2.405704 4.718193 2.669935 1.453231 4.609559 12 H 2.680029 5.495998 2.643387 2.093782 5.542491 13 H 2.703710 4.355611 2.679733 2.089184 4.626097 14 H 3.258576 5.269829 3.719532 2.001831 4.725014 15 C 4.400496 2.697133 5.191013 3.921211 1.453801 16 H 5.360862 3.623681 6.224860 4.782716 2.011190 17 H 4.006115 3.164149 4.773265 3.258343 2.058805 18 H 4.694539 2.326297 5.280799 4.429918 2.115035 19 C 2.552495 3.932406 3.671838 2.763352 3.163368 20 H 2.932284 4.782918 4.067078 2.734957 3.718452 21 C 3.551236 3.691549 4.596611 3.864557 2.821667 22 H 4.597083 4.561259 5.642169 4.844158 3.486992 11 12 13 14 15 11 C 0.000000 12 H 1.094516 0.000000 13 H 1.095345 1.800177 0.000000 14 H 1.094346 1.815245 1.817188 0.000000 15 C 4.585152 5.638170 4.381670 4.548694 0.000000 16 H 5.445658 6.511227 5.320800 5.245247 1.094503 17 H 3.694313 4.778174 3.523913 3.540914 1.094377 18 H 4.976162 6.003733 4.543593 5.093724 1.096782 19 C 4.201983 4.609007 4.780224 4.535865 4.389482 20 H 4.044391 4.378429 4.820448 4.185217 4.783459 21 C 5.312396 5.842731 5.727370 5.621058 4.249944 22 H 6.286626 6.806596 6.749603 6.507566 4.914138 16 17 18 19 20 16 H 0.000000 17 H 1.814819 0.000000 18 H 1.814639 1.807073 0.000000 19 C 4.977784 4.336890 5.039149 0.000000 20 H 5.280946 4.545169 5.570889 1.076427 0.000000 21 C 4.685220 4.537716 4.834243 1.387403 2.240084 22 H 5.152365 5.296134 5.544949 2.235556 2.816142 21 22 21 C 0.000000 22 H 1.074673 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.449631 1.441827 0.181572 2 6 0 -1.633270 1.228903 0.394914 3 1 0 0.356359 2.157865 1.008373 4 1 0 -2.228447 1.717633 1.174644 5 6 0 -1.500616 -0.230869 0.621707 6 6 0 1.582258 0.506128 0.389883 7 8 0 -1.273599 -0.806419 1.661630 8 8 0 2.323433 0.439690 1.341866 9 8 0 1.720221 -0.335336 -0.695392 10 8 0 -1.773516 -0.905333 -0.547594 11 6 0 2.819627 -1.283837 -0.635961 12 1 0 3.766643 -0.745641 -0.528865 13 1 0 2.665820 -1.964304 0.208485 14 1 0 2.745694 -1.797763 -1.599292 15 6 0 -1.637700 -2.352477 -0.518200 16 1 0 -2.408528 -2.692412 -1.216916 17 1 0 -0.629521 -2.585546 -0.874452 18 1 0 -1.800859 -2.746989 0.492082 19 6 0 -0.088634 1.710605 -1.117625 20 1 0 0.447447 1.670776 -2.050217 21 6 0 -1.442636 1.878716 -0.866019 22 1 0 -2.178888 2.451591 -1.399563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1904740 0.7858672 0.6416962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8288579232 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.011130 0.009805 0.010357 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148314785326 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9963 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 0.002758564 -0.003266229 -0.005540793 2 6 -0.005333676 -0.000373161 0.000495403 3 1 -0.000811370 -0.000465352 -0.000183193 4 1 -0.000303689 0.000037911 0.000059177 5 6 0.000249468 -0.000833254 -0.000863931 6 6 0.000925854 0.000454603 -0.000556934 7 8 -0.000096029 -0.000264816 -0.000060898 8 8 -0.000324759 -0.000141405 0.000181125 9 8 -0.000280591 -0.000558445 -0.000024702 10 8 -0.000315737 0.000215017 0.000010869 11 6 0.000344700 0.000274111 0.000095747 12 1 -0.000044326 0.000007222 0.000050560 13 1 -0.000099376 0.000029254 -0.000004789 14 1 0.000087776 -0.000072704 -0.000070059 15 6 0.000109228 -0.000034200 -0.000167044 16 1 -0.000022603 0.000086934 -0.000032739 17 1 -0.000043923 0.000013841 0.000072511 18 1 0.000097643 0.000054847 -0.000053963 19 6 0.004224636 0.001769599 0.004386365 20 1 -0.000059640 -0.000409917 0.000436843 21 6 -0.001199819 0.003229573 0.002028628 22 1 0.000137669 0.000246572 -0.000258182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540793 RMS 0.001453807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005489686 RMS 0.000840353 Search for a saddle point. Step number 53 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07201 -0.00204 0.00013 0.00056 0.00353 Eigenvalues --- 0.00931 0.01184 0.01421 0.01579 0.01685 Eigenvalues --- 0.02151 0.02685 0.03038 0.03609 0.03703 Eigenvalues --- 0.03846 0.04323 0.04730 0.05800 0.06009 Eigenvalues --- 0.06020 0.06043 0.06054 0.08269 0.08354 Eigenvalues --- 0.08455 0.11280 0.11406 0.12544 0.13268 Eigenvalues --- 0.13833 0.14447 0.14570 0.14941 0.15361 Eigenvalues --- 0.16231 0.17088 0.21432 0.21709 0.24354 Eigenvalues --- 0.24367 0.25920 0.26063 0.26289 0.26398 Eigenvalues --- 0.26792 0.27273 0.27689 0.27708 0.31125 Eigenvalues --- 0.33424 0.36127 0.37102 0.38521 0.40580 Eigenvalues --- 0.50320 0.50742 0.61723 0.92012 0.92372 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.63809 0.28172 0.24702 0.24403 0.20139 D30 A7 D31 D44 A3 1 0.17320 0.15599 0.13850 -0.13334 -0.13162 RFO step: Lambda0=1.199078030D-04 Lambda=-2.03647601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16042613 RMS(Int)= 0.02305792 Iteration 2 RMS(Cart)= 0.03895723 RMS(Int)= 0.00164765 Iteration 3 RMS(Cart)= 0.00208602 RMS(Int)= 0.00010098 Iteration 4 RMS(Cart)= 0.00000686 RMS(Int)= 0.00010089 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97711 -0.00407 0.00000 0.05696 0.05663 4.03375 R2 2.07441 -0.00018 0.00000 0.00016 0.00016 2.07457 R3 2.80404 -0.00040 0.00000 -0.00038 -0.00038 2.80366 R4 2.70560 -0.00549 0.00000 -0.05143 -0.05133 2.65427 R5 2.07101 -0.00021 0.00000 0.00204 0.00204 2.07305 R6 2.80289 -0.00062 0.00000 -0.00588 -0.00588 2.79702 R7 2.70472 -0.00341 0.00000 -0.03989 -0.03977 2.66495 R8 2.28667 -0.00025 0.00000 0.00003 0.00003 2.28671 R9 2.60250 0.00027 0.00000 0.00364 0.00364 2.60615 R10 2.28338 0.00017 0.00000 -0.00010 -0.00010 2.28329 R11 2.60818 -0.00018 0.00000 0.00044 0.00044 2.60862 R12 2.74621 0.00005 0.00000 -0.00077 -0.00077 2.74544 R13 2.74729 0.00017 0.00000 -0.00060 -0.00060 2.74668 R14 2.06834 0.00006 0.00000 0.00264 0.00264 2.07097 R15 2.06990 -0.00004 0.00000 -0.00216 -0.00216 2.06774 R16 2.06801 0.00002 0.00000 0.00105 0.00105 2.06906 R17 2.06831 0.00002 0.00000 0.00006 0.00006 2.06837 R18 2.06807 0.00005 0.00000 0.00028 0.00028 2.06835 R19 2.07262 0.00005 0.00000 -0.00002 -0.00002 2.07260 R20 2.03415 -0.00019 0.00000 0.00559 0.00559 2.03974 R21 2.62181 -0.00324 0.00000 0.00199 0.00228 2.62409 R22 2.03084 -0.00001 0.00000 0.00493 0.00493 2.03577 A1 1.47621 0.00033 0.00000 -0.00389 -0.00372 1.47248 A2 2.31504 -0.00044 0.00000 0.00219 0.00226 2.31729 A3 1.30664 -0.00003 0.00000 -0.01436 -0.01453 1.29210 A4 1.95029 0.00009 0.00000 -0.00250 -0.00264 1.94765 A5 2.12830 -0.00005 0.00000 0.01177 0.01151 2.13980 A6 2.13263 -0.00001 0.00000 0.00033 0.00043 2.13306 A7 2.17060 0.00012 0.00000 0.03300 0.03308 2.20368 A8 1.59736 0.00037 0.00000 -0.01549 -0.01549 1.58186 A9 1.30046 -0.00049 0.00000 -0.01723 -0.01739 1.28307 A10 1.95916 0.00013 0.00000 0.00227 0.00230 1.96146 A11 2.09055 0.00022 0.00000 0.00162 0.00191 2.09246 A12 2.17685 -0.00040 0.00000 -0.00348 -0.00381 2.17303 A13 2.23484 -0.00035 0.00000 -0.00788 -0.00788 2.22696 A14 1.91182 0.00035 0.00000 0.01182 0.01182 1.92363 A15 2.13402 0.00001 0.00000 -0.00393 -0.00393 2.13009 A16 2.23127 0.00020 0.00000 0.00113 0.00113 2.23240 A17 1.92876 -0.00042 0.00000 -0.00216 -0.00216 1.92660 A18 2.12313 0.00022 0.00000 0.00105 0.00105 2.12418 A19 2.02794 0.00012 0.00000 0.00696 0.00696 2.03490 A20 2.03960 0.00029 0.00000 -0.00016 -0.00016 2.03944 A21 1.91520 0.00004 0.00000 0.01501 0.01501 1.93021 A22 1.90791 0.00017 0.00000 -0.01249 -0.01248 1.89543 A23 1.79200 -0.00023 0.00000 0.00060 0.00058 1.79258 A24 1.93001 -0.00005 0.00000 -0.00033 -0.00031 1.92970 A25 1.95574 0.00006 0.00000 -0.00123 -0.00126 1.95448 A26 1.95780 0.00000 0.00000 -0.00136 -0.00138 1.95641 A27 1.80335 0.00013 0.00000 -0.00211 -0.00212 1.80123 A28 1.86657 -0.00006 0.00000 0.00462 0.00461 1.87118 A29 1.94204 0.00007 0.00000 0.00026 0.00026 1.94231 A30 1.95502 -0.00002 0.00000 -0.00008 -0.00008 1.95494 A31 1.95148 -0.00009 0.00000 -0.00203 -0.00203 1.94945 A32 1.93938 -0.00002 0.00000 -0.00043 -0.00043 1.93895 A33 2.20433 -0.00042 0.00000 -0.00494 -0.00498 2.19934 A34 1.79783 0.00067 0.00000 0.01509 0.01518 1.81301 A35 2.27527 -0.00025 0.00000 -0.01125 -0.01133 2.26393 A36 1.80775 -0.00013 0.00000 0.01122 0.01139 1.81913 A37 2.19957 0.00000 0.00000 -0.00106 -0.00112 2.19845 A38 2.26941 0.00012 0.00000 -0.01096 -0.01108 2.25833 D1 -0.07253 -0.00013 0.00000 0.01618 0.01626 -0.05627 D2 -2.14066 -0.00064 0.00000 0.01232 0.01246 -2.12820 D3 1.94816 -0.00017 0.00000 0.00811 0.00802 1.95618 D4 1.93005 0.00018 0.00000 0.00962 0.00967 1.93972 D5 -0.13808 -0.00033 0.00000 0.00575 0.00587 -0.13221 D6 -2.33245 0.00014 0.00000 0.00155 0.00143 -2.33102 D7 -2.25740 0.00004 0.00000 -0.00248 -0.00241 -2.25981 D8 1.95766 -0.00046 0.00000 -0.00635 -0.00621 1.95144 D9 -0.23671 0.00000 0.00000 -0.01055 -0.01065 -0.24736 D10 -1.75440 -0.00033 0.00000 0.19844 0.19837 -1.55603 D11 1.39516 -0.00028 0.00000 0.19454 0.19446 1.58963 D12 0.04749 -0.00001 0.00000 0.19139 0.19145 0.23894 D13 -3.08613 0.00004 0.00000 0.18748 0.18755 -2.89858 D14 2.79700 0.00007 0.00000 0.21894 0.21895 3.01595 D15 -0.33662 0.00012 0.00000 0.21503 0.21504 -0.12158 D16 -2.79428 -0.00004 0.00000 0.01722 0.01703 -2.77725 D17 0.24162 0.00000 0.00000 0.00664 0.00652 0.24815 D18 2.20601 -0.00047 0.00000 0.03813 0.03822 2.24423 D19 -1.04127 -0.00043 0.00000 0.02755 0.02772 -1.01356 D20 -0.50406 -0.00058 0.00000 0.01128 0.01119 -0.49287 D21 2.53184 -0.00054 0.00000 0.00070 0.00068 2.53253 D22 1.48583 0.00027 0.00000 0.15815 0.15823 1.64406 D23 -1.73146 0.00040 0.00000 0.15830 0.15837 -1.57309 D24 -0.75497 -0.00011 0.00000 0.12819 0.12817 -0.62680 D25 2.31092 0.00002 0.00000 0.12834 0.12831 2.43923 D26 2.74498 0.00002 0.00000 0.12645 0.12639 2.87138 D27 -0.47231 0.00015 0.00000 0.12659 0.12654 -0.34577 D28 0.24270 -0.00021 0.00000 0.00564 0.00548 0.24818 D29 -2.78683 -0.00016 0.00000 0.01317 0.01301 -2.77382 D30 2.35602 -0.00031 0.00000 0.03507 0.03502 2.39104 D31 -0.67350 -0.00026 0.00000 0.04259 0.04254 -0.63096 D32 -1.16890 -0.00048 0.00000 0.03694 0.03686 -1.13203 D33 2.08476 -0.00043 0.00000 0.04447 0.04439 2.12915 D34 3.10018 0.00016 0.00000 0.03131 0.03131 3.13150 D35 -0.11191 0.00026 0.00000 0.03119 0.03119 -0.08072 D36 3.11480 0.00035 0.00000 -0.01300 -0.01300 3.10180 D37 -0.01940 0.00041 0.00000 -0.01662 -0.01662 -0.03602 D38 -1.02385 -0.00006 0.00000 0.25249 0.25253 -0.77132 D39 1.09551 0.00002 0.00000 0.25361 0.25357 1.34908 D40 -3.10624 -0.00002 0.00000 0.24669 0.24669 -2.85956 D41 2.56884 0.00013 0.00000 0.03651 0.03651 2.60535 D42 -1.64874 0.00014 0.00000 0.03742 0.03742 -1.61132 D43 0.47220 0.00012 0.00000 0.04002 0.04002 0.51222 D44 -0.35693 -0.00007 0.00000 -0.02045 -0.02071 -0.37764 D45 2.66627 -0.00013 0.00000 -0.02740 -0.02760 2.63867 D46 2.67285 -0.00004 0.00000 -0.03098 -0.03110 2.64175 D47 -0.58714 -0.00010 0.00000 -0.03793 -0.03799 -0.62513 Item Value Threshold Converged? Maximum Force 0.005490 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.889833 0.001800 NO RMS Displacement 0.185581 0.001200 NO Predicted change in Energy=-6.660992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945287 -0.646457 0.170391 2 6 0 1.043943 -1.037608 -0.497695 3 1 0 -0.635785 -1.195628 1.069175 4 1 0 1.832960 -1.541927 0.073751 5 6 0 1.296325 0.413076 -0.647914 6 6 0 -1.664505 0.604458 0.515517 7 8 0 1.798615 1.162427 0.158594 8 8 0 -1.725488 1.153333 1.590188 9 8 0 -2.307567 1.111629 -0.595702 10 8 0 0.959260 0.826253 -1.919773 11 6 0 -3.099253 2.313461 -0.396886 12 1 0 -3.699510 2.232915 0.516474 13 1 0 -2.422588 3.171305 -0.337686 14 1 0 -3.723172 2.342370 -1.296163 15 6 0 1.138947 2.236770 -2.221043 16 1 0 1.369811 2.236449 -3.290951 17 1 0 0.189518 2.737277 -2.006425 18 1 0 1.955523 2.669223 -1.630199 19 6 0 -1.073512 -1.261703 -1.085743 20 1 0 -1.934842 -1.207516 -1.734004 21 6 0 0.187676 -1.789733 -1.328274 22 1 0 0.467401 -2.652630 -1.909392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134567 0.000000 3 H 1.097813 2.302508 0.000000 4 H 2.920593 1.097012 2.684305 0.000000 5 C 2.610950 1.480117 3.044565 2.151933 0.000000 6 C 1.483635 3.325458 2.145952 4.127273 3.186960 7 O 3.286517 2.416691 3.509399 2.705903 1.210073 8 O 2.421525 4.102345 2.641312 4.714506 3.832550 9 O 2.352354 3.982643 3.300016 4.963214 3.671341 10 O 3.188253 2.345944 3.945375 3.216484 1.379113 11 C 3.704387 5.329718 4.531193 6.277917 4.795371 12 H 3.999537 5.850231 4.631069 6.712202 5.442976 13 H 4.125030 5.455034 4.923620 6.363453 4.640516 14 H 4.335955 5.898066 5.257776 6.916287 5.416433 15 C 4.286722 3.701419 5.075093 4.475074 2.413578 16 H 5.064752 4.316008 5.900193 5.080538 3.211812 17 H 4.180427 4.154042 5.060453 5.033848 2.910753 18 H 4.759261 3.981726 5.379459 4.544476 2.547475 19 C 1.404579 2.208990 2.199919 3.141741 2.934742 20 H 2.218271 3.229627 3.089580 4.192391 3.774434 21 C 2.199246 1.410230 2.603616 2.175785 2.558195 22 H 3.216507 2.221167 3.494530 2.651654 3.417162 6 7 8 9 10 6 C 0.000000 7 O 3.525893 0.000000 8 O 1.208264 3.803794 0.000000 9 O 1.380420 4.175197 2.262448 0.000000 10 O 3.586638 2.266526 4.431104 3.536490 0.000000 11 C 2.410741 5.061871 2.679849 1.452823 4.582848 12 H 2.606361 5.612789 2.493014 2.105166 5.442255 13 H 2.809155 4.701110 2.876605 2.078958 4.408987 14 H 3.246634 5.830841 3.706152 2.002325 4.961115 15 C 4.244119 2.692962 4.889203 3.973176 1.453482 16 H 5.134167 3.638236 5.880437 4.696030 2.009312 17 H 3.787679 3.123564 4.371699 3.296711 2.062044 18 H 4.687426 2.344107 5.120417 4.655129 2.114931 19 C 2.529004 3.959027 3.663070 2.719510 3.031060 20 H 2.901151 4.810120 4.082608 2.610189 3.542112 21 C 3.544332 3.677111 4.565004 3.896255 2.790805 22 H 4.586265 4.539091 5.616154 4.857559 3.513496 11 12 13 14 15 11 C 0.000000 12 H 1.095912 0.000000 13 H 1.094201 1.800193 0.000000 14 H 1.094901 1.816092 1.815855 0.000000 15 C 4.614733 5.559197 4.135809 4.950429 0.000000 16 H 5.324854 6.339914 4.896735 5.470728 1.094533 17 H 3.685953 4.663040 3.129883 3.996194 1.094524 18 H 5.215207 6.064484 4.592443 5.697893 1.096772 19 C 4.166526 4.655675 4.693736 4.478203 4.292224 20 H 3.942209 4.473842 4.621869 3.998939 4.642035 21 C 5.339250 5.890247 5.692684 5.689467 4.232574 22 H 6.298472 6.864148 6.688835 6.548815 4.945132 16 17 18 19 20 16 H 0.000000 17 H 1.814918 0.000000 18 H 1.813408 1.806917 0.000000 19 C 4.803107 4.293570 4.992361 0.000000 20 H 5.020529 4.488710 5.493162 1.079383 0.000000 21 C 4.632460 4.577523 4.806114 1.388609 2.238008 22 H 5.160053 5.397938 5.533044 2.233269 2.808895 21 22 21 C 0.000000 22 H 1.077281 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.362733 1.422085 0.240105 2 6 0 -1.753724 1.160541 0.332728 3 1 0 0.205612 2.111493 1.079880 4 1 0 -2.431671 1.611401 1.067949 5 6 0 -1.581251 -0.294381 0.542974 6 6 0 1.502961 0.506664 0.491222 7 8 0 -1.540764 -0.888376 1.596448 8 8 0 2.072304 0.299481 1.536605 9 8 0 1.877469 -0.126603 -0.676800 10 8 0 -1.561344 -0.951993 -0.669092 11 6 0 3.020399 -1.019722 -0.594688 12 1 0 3.826854 -0.561082 -0.011332 13 1 0 2.697774 -1.957880 -0.133116 14 1 0 3.298655 -1.152007 -1.645347 15 6 0 -1.384743 -2.394196 -0.630705 16 1 0 -1.935720 -2.737073 -1.512103 17 1 0 -0.311480 -2.591417 -0.715513 18 1 0 -1.792628 -2.820804 0.293711 19 6 0 -0.116013 1.684318 -1.054065 20 1 0 0.463343 1.649938 -1.964138 21 6 0 -1.485870 1.829860 -0.879300 22 1 0 -2.189008 2.416347 -1.446896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062141 0.7715766 0.6474830 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1102752881 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998729 -0.023218 0.035386 -0.027385 Ang= -5.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148289193352 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9963 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 -0.007888161 0.004645713 0.009378218 2 6 0.010016895 -0.000950764 -0.001623518 3 1 0.002628727 0.000927187 -0.000318086 4 1 0.000810564 0.000612981 -0.000386514 5 6 -0.000402915 0.001735931 0.002674071 6 6 -0.000601763 0.000454701 0.000578900 7 8 0.000124277 0.000194369 -0.000273796 8 8 -0.000571045 0.000013566 0.000093731 9 8 -0.001015652 -0.000171077 0.000209557 10 8 0.000707457 -0.000248282 -0.000339768 11 6 0.000197452 0.000194059 -0.000086389 12 1 0.000194174 -0.000117689 -0.000109342 13 1 0.000107794 -0.000075996 0.000071964 14 1 0.000073733 0.000072535 0.000044754 15 6 -0.000089676 0.000105668 0.000150284 16 1 -0.000125696 -0.000043993 -0.000103553 17 1 0.000111597 -0.000069496 0.000037642 18 1 -0.000045819 -0.000099474 0.000149955 19 6 -0.007615469 0.000541696 -0.006803419 20 1 0.000139435 0.000382947 -0.000761047 21 6 0.003551330 -0.007555840 -0.003208665 22 1 -0.000307240 -0.000548741 0.000625020 ------------------------------------------------------------------- Cartesian Forces: Max 0.010016895 RMS 0.002709621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008807833 RMS 0.001547509 Search for a saddle point. Step number 54 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07363 -0.00010 0.00030 0.00053 0.00371 Eigenvalues --- 0.00948 0.01186 0.01422 0.01584 0.01682 Eigenvalues --- 0.02151 0.02691 0.03048 0.03608 0.03699 Eigenvalues --- 0.03845 0.04306 0.04716 0.05793 0.06009 Eigenvalues --- 0.06020 0.06043 0.06054 0.08269 0.08337 Eigenvalues --- 0.08453 0.11280 0.11407 0.12544 0.13264 Eigenvalues --- 0.13812 0.14447 0.14571 0.14942 0.15362 Eigenvalues --- 0.16231 0.17089 0.21432 0.21710 0.24366 Eigenvalues --- 0.24373 0.25920 0.26064 0.26290 0.26398 Eigenvalues --- 0.26817 0.27272 0.27689 0.27708 0.31197 Eigenvalues --- 0.33426 0.36143 0.37104 0.38551 0.40575 Eigenvalues --- 0.50319 0.50742 0.61732 0.92012 0.92372 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.63774 0.28216 0.24864 0.24660 0.20490 D30 A7 D31 D44 A3 1 0.17497 0.15873 0.14145 -0.13731 -0.13374 RFO step: Lambda0=7.241423090D-04 Lambda=-7.84334600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13307999 RMS(Int)= 0.01878536 Iteration 2 RMS(Cart)= 0.03731693 RMS(Int)= 0.00091246 Iteration 3 RMS(Cart)= 0.00129378 RMS(Int)= 0.00007767 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00007767 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03375 0.00881 0.00000 -0.05763 -0.05784 3.97591 R2 2.07457 0.00002 0.00000 0.00046 0.00046 2.07503 R3 2.80366 0.00128 0.00000 0.00174 0.00174 2.80540 R4 2.65427 0.00812 0.00000 0.03628 0.03632 2.69059 R5 2.07305 0.00010 0.00000 -0.00139 -0.00139 2.07166 R6 2.79702 0.00136 0.00000 0.00510 0.00510 2.80212 R7 2.66495 0.00547 0.00000 0.02989 0.02996 2.69491 R8 2.28671 -0.00001 0.00000 -0.00027 -0.00027 2.28643 R9 2.60615 -0.00015 0.00000 -0.00329 -0.00329 2.60285 R10 2.28329 0.00012 0.00000 0.00043 0.00043 2.28372 R11 2.60862 0.00006 0.00000 -0.00187 -0.00187 2.60675 R12 2.74544 -0.00026 0.00000 0.00108 0.00108 2.74652 R13 2.74668 -0.00017 0.00000 0.00072 0.00072 2.74740 R14 2.07097 -0.00019 0.00000 -0.00071 -0.00071 2.07026 R15 2.06774 0.00001 0.00000 0.00113 0.00113 2.06887 R16 2.06906 -0.00008 0.00000 -0.00091 -0.00091 2.06816 R17 2.06837 0.00007 0.00000 0.00014 0.00014 2.06851 R18 2.06835 -0.00012 0.00000 0.00010 0.00010 2.06845 R19 2.07260 0.00001 0.00000 -0.00143 -0.00143 2.07117 R20 2.03974 0.00037 0.00000 -0.00506 -0.00506 2.03468 R21 2.62409 0.00735 0.00000 -0.00070 -0.00050 2.62359 R22 2.03577 0.00002 0.00000 -0.00425 -0.00425 2.03151 A1 1.47248 -0.00112 0.00000 0.00156 0.00169 1.47418 A2 2.31729 0.00093 0.00000 0.00245 0.00246 2.31975 A3 1.29210 -0.00001 0.00000 0.01273 0.01261 1.30471 A4 1.94765 0.00023 0.00000 0.00189 0.00176 1.94941 A5 2.13980 -0.00008 0.00000 -0.01009 -0.01029 2.12951 A6 2.13306 -0.00006 0.00000 -0.00068 -0.00066 2.13240 A7 2.20368 0.00002 0.00000 -0.02903 -0.02903 2.17466 A8 1.58186 -0.00046 0.00000 0.01751 0.01751 1.59938 A9 1.28307 0.00075 0.00000 0.01710 0.01698 1.30005 A10 1.96146 -0.00074 0.00000 -0.00495 -0.00488 1.95659 A11 2.09246 -0.00042 0.00000 -0.00312 -0.00288 2.08959 A12 2.17303 0.00127 0.00000 0.00603 0.00568 2.17872 A13 2.22696 0.00046 0.00000 0.00791 0.00791 2.23487 A14 1.92363 -0.00019 0.00000 -0.01107 -0.01107 1.91256 A15 2.13009 -0.00029 0.00000 0.00328 0.00328 2.13337 A16 2.23240 0.00011 0.00000 -0.00067 -0.00068 2.23171 A17 1.92660 0.00047 0.00000 -0.00019 -0.00020 1.92640 A18 2.12418 -0.00058 0.00000 0.00083 0.00081 2.12500 A19 2.03490 -0.00063 0.00000 -0.00302 -0.00302 2.03188 A20 2.03944 -0.00062 0.00000 -0.00328 -0.00328 2.03617 A21 1.93021 -0.00025 0.00000 -0.00548 -0.00548 1.92473 A22 1.89543 -0.00019 0.00000 0.00140 0.00140 1.89683 A23 1.79258 0.00018 0.00000 0.00144 0.00144 1.79402 A24 1.92970 0.00007 0.00000 0.00020 0.00019 1.92989 A25 1.95448 0.00012 0.00000 0.00102 0.00102 1.95550 A26 1.95641 0.00006 0.00000 0.00133 0.00132 1.95774 A27 1.80123 0.00000 0.00000 -0.00089 -0.00090 1.80034 A28 1.87118 -0.00005 0.00000 0.00741 0.00741 1.87859 A29 1.94231 -0.00021 0.00000 -0.00961 -0.00961 1.93270 A30 1.95494 0.00001 0.00000 -0.00015 -0.00015 1.95479 A31 1.94945 0.00022 0.00000 0.00351 0.00350 1.95295 A32 1.93895 0.00001 0.00000 -0.00040 -0.00039 1.93856 A33 2.19934 0.00075 0.00000 0.00674 0.00666 2.20601 A34 1.81301 -0.00084 0.00000 -0.01242 -0.01236 1.80065 A35 2.26393 0.00014 0.00000 0.00737 0.00728 2.27121 A36 1.81913 -0.00010 0.00000 -0.01475 -0.01459 1.80455 A37 2.19845 0.00016 0.00000 0.00499 0.00491 2.20336 A38 2.25833 -0.00004 0.00000 0.01058 0.01048 2.26881 D1 -0.05627 0.00003 0.00000 -0.01749 -0.01745 -0.07372 D2 -2.12820 0.00137 0.00000 -0.01374 -0.01360 -2.14180 D3 1.95618 0.00001 0.00000 -0.01045 -0.01055 1.94563 D4 1.93972 -0.00045 0.00000 -0.01258 -0.01256 1.92716 D5 -0.13221 0.00090 0.00000 -0.00883 -0.00871 -0.14092 D6 -2.33102 -0.00046 0.00000 -0.00553 -0.00566 -2.33668 D7 -2.25981 -0.00037 0.00000 -0.00158 -0.00150 -2.26131 D8 1.95144 0.00098 0.00000 0.00217 0.00235 1.95379 D9 -0.24736 -0.00038 0.00000 0.00547 0.00540 -0.24196 D10 -1.55603 0.00042 0.00000 -0.26217 -0.26222 -1.81825 D11 1.58963 0.00053 0.00000 -0.25327 -0.25332 1.33630 D12 0.23894 -0.00045 0.00000 -0.25637 -0.25631 -0.01737 D13 -2.89858 -0.00034 0.00000 -0.24747 -0.24741 3.13719 D14 3.01595 -0.00021 0.00000 -0.28325 -0.28325 2.73269 D15 -0.12158 -0.00010 0.00000 -0.27435 -0.27436 -0.39593 D16 -2.77725 -0.00025 0.00000 -0.01645 -0.01655 -2.79381 D17 0.24815 0.00020 0.00000 -0.00207 -0.00211 0.24604 D18 2.24423 0.00117 0.00000 -0.03326 -0.03319 2.21104 D19 -1.01356 0.00161 0.00000 -0.01888 -0.01875 -1.03230 D20 -0.49287 0.00084 0.00000 -0.00619 -0.00626 -0.49913 D21 2.53253 0.00128 0.00000 0.00819 0.00818 2.54071 D22 1.64406 -0.00026 0.00000 -0.15555 -0.15554 1.48853 D23 -1.57309 -0.00059 0.00000 -0.15371 -0.15370 -1.72679 D24 -0.62680 0.00023 0.00000 -0.13024 -0.13026 -0.75706 D25 2.43923 -0.00009 0.00000 -0.12840 -0.12842 2.31082 D26 2.87138 0.00004 0.00000 -0.12311 -0.12311 2.74826 D27 -0.34577 -0.00029 0.00000 -0.12127 -0.12127 -0.46705 D28 0.24818 0.00044 0.00000 -0.00198 -0.00200 0.24618 D29 -2.77382 0.00025 0.00000 -0.00929 -0.00933 -2.78315 D30 2.39104 0.00083 0.00000 -0.02709 -0.02709 2.36395 D31 -0.63096 0.00064 0.00000 -0.03440 -0.03441 -0.66538 D32 -1.13203 0.00101 0.00000 -0.03487 -0.03492 -1.16695 D33 2.12915 0.00082 0.00000 -0.04218 -0.04225 2.08690 D34 3.13150 -0.00006 0.00000 -0.01695 -0.01695 3.11455 D35 -0.08072 -0.00032 0.00000 -0.01494 -0.01495 -0.09566 D36 3.10180 0.00056 0.00000 0.04288 0.04288 -3.13850 D37 -0.03602 0.00067 0.00000 0.05114 0.05115 0.01513 D38 -0.77132 0.00003 0.00000 -0.07577 -0.07577 -0.84709 D39 1.34908 -0.00017 0.00000 -0.07805 -0.07805 1.27104 D40 -2.85956 -0.00009 0.00000 -0.07518 -0.07517 -2.93473 D41 2.60535 0.00011 0.00000 0.14015 0.14015 2.74550 D42 -1.61132 0.00011 0.00000 0.14277 0.14278 -1.46854 D43 0.51222 -0.00004 0.00000 0.14127 0.14126 0.65348 D44 -0.37764 -0.00035 0.00000 0.01340 0.01325 -0.36439 D45 2.63867 -0.00013 0.00000 0.02042 0.02032 2.65899 D46 2.64175 0.00017 0.00000 0.02838 0.02831 2.67006 D47 -0.62513 0.00039 0.00000 0.03540 0.03539 -0.58974 Item Value Threshold Converged? Maximum Force 0.008808 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.720616 0.001800 NO RMS Displacement 0.163321 0.001200 NO Predicted change in Energy=-1.304924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954018 -0.699999 0.206790 2 6 0 1.012404 -0.973733 -0.489556 3 1 0 -0.600025 -1.236290 1.097191 4 1 0 1.822004 -1.427236 0.094141 5 6 0 1.199815 0.486985 -0.662555 6 6 0 -1.739258 0.506680 0.569047 7 8 0 1.545282 1.297829 0.166366 8 8 0 -2.015278 0.907647 1.675164 9 8 0 -2.165073 1.161731 -0.567800 10 8 0 1.008336 0.823616 -1.984358 11 6 0 -2.946511 2.370026 -0.363518 12 1 0 -3.744410 2.187607 0.364683 13 1 0 -2.279363 3.163918 -0.012467 14 1 0 -3.341838 2.574801 -1.363289 15 6 0 1.121904 2.233239 -2.321665 16 1 0 1.351889 2.215537 -3.391692 17 1 0 0.153967 2.701977 -2.117981 18 1 0 1.920029 2.708382 -1.739868 19 6 0 -1.090234 -1.342198 -1.056627 20 1 0 -1.972272 -1.357035 -1.673945 21 6 0 0.195349 -1.794330 -1.321881 22 1 0 0.525771 -2.631408 -1.909940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103959 0.000000 3 H 1.098058 2.277418 0.000000 4 H 2.871909 1.096275 2.628459 0.000000 5 C 2.608388 1.482818 3.050542 2.150336 0.000000 6 C 1.484556 3.299077 2.148192 4.080215 3.186751 7 O 3.199914 2.423673 3.448267 2.740031 1.209928 8 O 2.422173 4.170428 2.633147 4.761938 3.997338 9 O 2.352166 3.829189 3.312413 4.799761 3.433181 10 O 3.312607 2.337715 4.040542 3.169944 1.377370 11 C 3.704097 5.183591 4.543697 6.112887 4.563693 12 H 4.018643 5.775039 4.706038 6.642684 5.328480 13 H 4.090779 5.308814 4.838735 6.157213 4.437710 14 H 4.346395 5.684622 5.300558 6.693703 5.047437 15 C 4.393908 3.695035 5.166358 4.441321 2.410005 16 H 5.173648 4.325400 5.989587 5.063776 3.234070 17 H 4.266806 4.110903 5.139629 4.972547 2.849255 18 H 4.864841 3.993123 5.473574 4.525100 2.571754 19 C 1.423797 2.208715 2.211437 3.132511 2.957284 20 H 2.237343 3.233881 3.094646 4.186596 3.805976 21 C 2.203506 1.426086 2.606902 2.187666 2.578383 22 H 3.225006 2.236557 3.500944 2.673310 3.425592 6 7 8 9 10 6 C 0.000000 7 O 3.402392 0.000000 8 O 1.208493 3.886683 0.000000 9 O 1.379432 3.784740 2.262275 0.000000 10 O 3.764253 2.266892 4.747779 3.491630 0.000000 11 C 2.408152 4.648289 2.676186 1.453393 4.545253 12 H 2.624484 5.367670 2.519039 2.101488 5.474217 13 H 2.773227 4.259364 2.829947 2.080916 4.491585 14 H 3.252585 5.277731 3.710978 2.003583 4.730369 15 C 4.418537 2.691568 5.251071 3.876646 1.453861 16 H 5.306867 3.679587 6.222654 4.631835 2.008996 17 H 3.952689 3.020865 4.723684 3.186434 2.067859 18 H 4.854787 2.400795 5.512869 4.522602 2.107914 19 C 2.546055 3.925735 3.657895 2.768374 3.155222 20 H 2.925533 4.775797 4.043163 2.757701 3.706159 21 C 3.551473 3.687634 4.601068 3.857269 2.820188 22 H 4.596013 4.559534 5.642235 4.840443 3.489355 11 12 13 14 15 11 C 0.000000 12 H 1.095534 0.000000 13 H 1.094801 1.800496 0.000000 14 H 1.094422 1.816004 1.816764 0.000000 15 C 4.517195 5.558737 4.215113 4.578224 0.000000 16 H 5.260224 6.331145 5.050206 5.125872 1.094607 17 H 3.577890 4.650327 3.250796 3.578601 1.094579 18 H 5.068731 6.065163 4.563586 5.277016 1.096016 19 C 4.207941 4.639428 4.775917 4.528426 4.390629 20 H 4.069072 4.456565 4.826369 4.175111 4.783674 21 C 5.303923 5.849959 5.694119 5.621629 4.251986 22 H 6.281919 6.828709 6.712301 6.508597 4.918301 16 17 18 19 20 16 H 0.000000 17 H 1.814933 0.000000 18 H 1.814994 1.806096 0.000000 19 C 4.906523 4.362322 5.092710 0.000000 20 H 5.173391 4.603655 5.628673 1.076705 0.000000 21 C 4.658405 4.566428 4.839798 1.388346 2.239141 22 H 5.135264 5.350375 5.521434 2.236443 2.814239 21 22 21 C 0.000000 22 H 1.075031 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.460535 1.449621 0.163179 2 6 0 -1.619353 1.238439 0.400059 3 1 0 0.374221 2.169427 0.987898 4 1 0 -2.209607 1.728429 1.183212 5 6 0 -1.487806 -0.220385 0.630876 6 6 0 1.600267 0.519680 0.363495 7 8 0 -1.253634 -0.792702 1.670848 8 8 0 2.390377 0.500722 1.277730 9 8 0 1.680018 -0.374812 -0.683575 10 8 0 -1.768764 -0.899273 -0.534166 11 6 0 2.753010 -1.352953 -0.618149 12 1 0 3.703336 -0.859216 -0.387282 13 1 0 2.506926 -2.092497 0.150684 14 1 0 2.748385 -1.785262 -1.623558 15 6 0 -1.651422 -2.347711 -0.489765 16 1 0 -2.290347 -2.674793 -1.316178 17 1 0 -0.600050 -2.600586 -0.659390 18 1 0 -1.999477 -2.735856 0.474316 19 6 0 -0.090919 1.706938 -1.124021 20 1 0 0.432043 1.660328 -2.064038 21 6 0 -1.442452 1.882995 -0.859693 22 1 0 -2.180557 2.458792 -1.388230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889096 0.7945484 0.6412252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1884534695 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998311 0.028961 -0.039439 0.031316 Ang= 6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148423674505 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9963 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 0.001311376 -0.000896028 -0.000785791 2 6 -0.001021943 0.000005318 0.000944510 3 1 -0.000458297 -0.000150930 0.000054665 4 1 -0.000052289 0.000062465 0.000120973 5 6 -0.000362523 -0.000203739 -0.000517325 6 6 0.000223497 0.000431780 -0.000120490 7 8 0.000118015 -0.000070772 -0.000077593 8 8 0.000024567 -0.000077485 -0.000104720 9 8 -0.000061322 -0.000052400 -0.000143932 10 8 0.000198989 0.000014019 -0.000604534 11 6 0.000116608 -0.000006008 0.000255888 12 1 0.000024931 0.000025658 -0.000042136 13 1 -0.000054163 -0.000013765 0.000007684 14 1 0.000101173 -0.000100689 -0.000021937 15 6 -0.000121208 0.000116354 0.000448557 16 1 -0.000096477 -0.000386543 0.000118054 17 1 0.000054271 0.000114742 -0.000037461 18 1 0.000018900 0.000216445 -0.000010988 19 6 0.001546756 -0.000334385 0.000209640 20 1 -0.000104522 -0.000156071 0.000101530 21 6 -0.001481283 0.001308133 0.000219955 22 1 0.000074944 0.000153899 -0.000014549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546756 RMS 0.000454778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581918 RMS 0.000273326 Search for a saddle point. Step number 55 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07126 0.00002 0.00013 0.00053 0.00318 Eigenvalues --- 0.00978 0.01179 0.01412 0.01575 0.01680 Eigenvalues --- 0.02153 0.02701 0.02947 0.03615 0.03701 Eigenvalues --- 0.03850 0.04335 0.04737 0.05775 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08281 0.08357 Eigenvalues --- 0.08465 0.11280 0.11408 0.12550 0.13269 Eigenvalues --- 0.13827 0.14460 0.14563 0.14946 0.15363 Eigenvalues --- 0.16236 0.17092 0.21432 0.21710 0.24363 Eigenvalues --- 0.24390 0.25921 0.26063 0.26291 0.26398 Eigenvalues --- 0.26819 0.27287 0.27689 0.27708 0.31229 Eigenvalues --- 0.33502 0.36159 0.37146 0.38587 0.40852 Eigenvalues --- 0.50328 0.50742 0.61937 0.92012 0.92374 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.63975 0.28863 0.24981 0.24705 0.20354 D30 A7 D22 D23 A3 1 0.16920 0.15621 0.14754 0.13761 -0.13289 RFO step: Lambda0=2.645742221D-05 Lambda=-1.30795326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13518123 RMS(Int)= 0.01237617 Iteration 2 RMS(Cart)= 0.01607317 RMS(Int)= 0.00013373 Iteration 3 RMS(Cart)= 0.00023858 RMS(Int)= 0.00001020 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97591 -0.00144 0.00000 0.00375 0.00375 3.97966 R2 2.07503 -0.00003 0.00000 0.00051 0.00051 2.07554 R3 2.80540 -0.00007 0.00000 0.00120 0.00120 2.80660 R4 2.69059 -0.00060 0.00000 0.00441 0.00440 2.69499 R5 2.07166 0.00000 0.00000 -0.00133 -0.00133 2.07033 R6 2.80212 -0.00014 0.00000 0.00161 0.00161 2.80373 R7 2.69491 -0.00032 0.00000 0.00269 0.00270 2.69761 R8 2.28643 -0.00007 0.00000 0.00062 0.00062 2.28705 R9 2.60285 0.00009 0.00000 -0.00031 -0.00031 2.60254 R10 2.28372 -0.00013 0.00000 0.00017 0.00017 2.28390 R11 2.60675 -0.00015 0.00000 -0.00187 -0.00187 2.60488 R12 2.74652 -0.00015 0.00000 0.00024 0.00024 2.74675 R13 2.74740 -0.00007 0.00000 0.00006 0.00006 2.74746 R14 2.07026 -0.00005 0.00000 -0.00066 -0.00066 2.06960 R15 2.06887 -0.00004 0.00000 0.00060 0.00060 2.06947 R16 2.06816 -0.00004 0.00000 -0.00002 -0.00002 2.06814 R17 2.06851 -0.00013 0.00000 0.00029 0.00029 2.06880 R18 2.06845 -0.00001 0.00000 0.00016 0.00016 2.06861 R19 2.07117 0.00010 0.00000 -0.00152 -0.00152 2.06965 R20 2.03468 0.00003 0.00000 -0.00064 -0.00064 2.03404 R21 2.62359 -0.00158 0.00000 -0.00062 -0.00062 2.62297 R22 2.03151 -0.00009 0.00000 -0.00001 -0.00001 2.03151 A1 1.47418 0.00026 0.00000 0.00690 0.00690 1.48108 A2 2.31975 -0.00041 0.00000 -0.00450 -0.00449 2.31526 A3 1.30471 0.00006 0.00000 -0.00054 -0.00055 1.30416 A4 1.94941 -0.00004 0.00000 -0.00242 -0.00242 1.94699 A5 2.12951 0.00006 0.00000 -0.00126 -0.00128 2.12823 A6 2.13240 0.00002 0.00000 0.00258 0.00259 2.13499 A7 2.17466 0.00001 0.00000 0.00207 0.00206 2.17672 A8 1.59938 0.00006 0.00000 -0.00315 -0.00316 1.59622 A9 1.30005 -0.00019 0.00000 -0.00214 -0.00216 1.29789 A10 1.95659 0.00019 0.00000 0.00161 0.00162 1.95821 A11 2.08959 0.00022 0.00000 0.00876 0.00876 2.09835 A12 2.17872 -0.00042 0.00000 -0.01056 -0.01057 2.16815 A13 2.23487 -0.00013 0.00000 -0.00062 -0.00062 2.23425 A14 1.91256 0.00027 0.00000 0.00156 0.00156 1.91412 A15 2.13337 -0.00014 0.00000 -0.00105 -0.00106 2.13232 A16 2.23171 -0.00003 0.00000 -0.00351 -0.00352 2.22820 A17 1.92640 0.00000 0.00000 0.00262 0.00261 1.92901 A18 2.12500 0.00004 0.00000 0.00097 0.00096 2.12596 A19 2.03188 -0.00029 0.00000 -0.00156 -0.00156 2.03032 A20 2.03617 -0.00024 0.00000 -0.00550 -0.00550 2.03066 A21 1.92473 0.00006 0.00000 -0.00180 -0.00181 1.92292 A22 1.89683 0.00008 0.00000 0.00616 0.00616 1.90299 A23 1.79402 -0.00024 0.00000 -0.00432 -0.00432 1.78969 A24 1.92989 -0.00001 0.00000 -0.00093 -0.00093 1.92896 A25 1.95550 0.00006 0.00000 0.00018 0.00017 1.95567 A26 1.95774 0.00004 0.00000 0.00072 0.00073 1.95847 A27 1.80034 -0.00072 0.00000 -0.01234 -0.01235 1.78799 A28 1.87859 0.00024 0.00000 0.01498 0.01500 1.89359 A29 1.93270 0.00039 0.00000 -0.00577 -0.00578 1.92691 A30 1.95479 0.00005 0.00000 0.00076 0.00078 1.95558 A31 1.95295 0.00012 0.00000 0.00444 0.00440 1.95735 A32 1.93856 -0.00011 0.00000 -0.00233 -0.00232 1.93624 A33 2.20601 -0.00003 0.00000 0.00255 0.00256 2.20857 A34 1.80065 -0.00001 0.00000 -0.00262 -0.00264 1.79801 A35 2.27121 0.00002 0.00000 0.00037 0.00038 2.27159 A36 1.80455 0.00017 0.00000 0.00102 0.00101 1.80555 A37 2.20336 -0.00017 0.00000 -0.00006 -0.00006 2.20331 A38 2.26881 0.00000 0.00000 -0.00104 -0.00103 2.26778 D1 -0.07372 -0.00008 0.00000 -0.02013 -0.02013 -0.09384 D2 -2.14180 -0.00037 0.00000 -0.02052 -0.02051 -2.16231 D3 1.94563 0.00006 0.00000 -0.01079 -0.01078 1.93485 D4 1.92716 -0.00002 0.00000 -0.01822 -0.01823 1.90893 D5 -0.14092 -0.00031 0.00000 -0.01861 -0.01862 -0.15954 D6 -2.33668 0.00013 0.00000 -0.00888 -0.00888 -2.34556 D7 -2.26131 -0.00002 0.00000 -0.01615 -0.01615 -2.27746 D8 1.95379 -0.00032 0.00000 -0.01654 -0.01654 1.93725 D9 -0.24196 0.00012 0.00000 -0.00681 -0.00681 -0.24877 D10 -1.81825 -0.00010 0.00000 -0.16289 -0.16290 -1.98115 D11 1.33630 -0.00018 0.00000 -0.16965 -0.16965 1.16665 D12 -0.01737 -0.00001 0.00000 -0.15789 -0.15789 -0.17526 D13 3.13719 -0.00009 0.00000 -0.16465 -0.16464 2.97255 D14 2.73269 0.00010 0.00000 -0.16118 -0.16118 2.57152 D15 -0.39593 0.00003 0.00000 -0.16793 -0.16793 -0.56386 D16 -2.79381 0.00011 0.00000 0.00410 0.00409 -2.78971 D17 0.24604 -0.00001 0.00000 0.00694 0.00693 0.25297 D18 2.21104 -0.00023 0.00000 -0.00487 -0.00487 2.20617 D19 -1.03230 -0.00036 0.00000 -0.00203 -0.00202 -1.03433 D20 -0.49913 -0.00033 0.00000 -0.00112 -0.00112 -0.50025 D21 2.54071 -0.00046 0.00000 0.00172 0.00172 2.54243 D22 1.48853 0.00011 0.00000 -0.01840 -0.01841 1.47012 D23 -1.72679 0.00011 0.00000 -0.02028 -0.02028 -1.74707 D24 -0.75706 0.00000 0.00000 -0.01963 -0.01963 -0.77668 D25 2.31082 0.00000 0.00000 -0.02151 -0.02150 2.28931 D26 2.74826 0.00000 0.00000 -0.02127 -0.02127 2.72700 D27 -0.46705 0.00000 0.00000 -0.02314 -0.02314 -0.49019 D28 0.24618 -0.00001 0.00000 0.00743 0.00744 0.25362 D29 -2.78315 0.00000 0.00000 0.00819 0.00820 -2.77495 D30 2.36395 -0.00009 0.00000 0.00894 0.00895 2.37291 D31 -0.66538 -0.00008 0.00000 0.00971 0.00971 -0.65566 D32 -1.16695 -0.00011 0.00000 0.00893 0.00892 -1.15803 D33 2.08690 -0.00010 0.00000 0.00969 0.00968 2.09658 D34 3.11455 -0.00014 0.00000 -0.01617 -0.01617 3.09838 D35 -0.09566 -0.00014 0.00000 -0.01790 -0.01790 -0.11357 D36 -3.13850 0.00010 0.00000 0.01787 0.01788 -3.12062 D37 0.01513 0.00003 0.00000 0.01164 0.01163 0.02676 D38 -0.84709 -0.00008 0.00000 -0.10824 -0.10823 -0.95533 D39 1.27104 0.00000 0.00000 -0.10657 -0.10657 1.16447 D40 -2.93473 -0.00004 0.00000 -0.10520 -0.10521 -3.03994 D41 2.74550 0.00006 0.00000 0.20618 0.20624 2.95174 D42 -1.46854 -0.00013 0.00000 0.20758 0.20756 -1.26098 D43 0.65348 0.00014 0.00000 0.21082 0.21078 0.86426 D44 -0.36439 0.00009 0.00000 -0.01055 -0.01056 -0.37495 D45 2.65899 0.00007 0.00000 -0.01126 -0.01126 2.64774 D46 2.67006 -0.00005 0.00000 -0.00739 -0.00740 2.66266 D47 -0.58974 -0.00007 0.00000 -0.00810 -0.00810 -0.59784 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.714007 0.001800 NO RMS Displacement 0.141100 0.001200 NO Predicted change in Energy=-7.395339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964896 -0.735376 0.211923 2 6 0 1.018052 -0.951280 -0.463582 3 1 0 -0.611485 -1.259501 1.110096 4 1 0 1.839351 -1.362570 0.133569 5 6 0 1.149275 0.512928 -0.663948 6 6 0 -1.785516 0.452365 0.560697 7 8 0 1.438693 1.354461 0.156281 8 8 0 -2.210659 0.762622 1.648664 9 8 0 -2.036181 1.212955 -0.561254 10 8 0 0.981996 0.815238 -1.997110 11 6 0 -2.810405 2.426183 -0.357858 12 1 0 -3.756167 2.191380 0.141976 13 1 0 -2.222721 3.128385 0.242828 14 1 0 -2.964002 2.784342 -1.380537 15 6 0 1.027068 2.225013 -2.349679 16 1 0 1.075295 2.193356 -3.442921 17 1 0 0.108693 2.701799 -1.992538 18 1 0 1.910912 2.700251 -1.910980 19 6 0 -1.067385 -1.388742 -1.051583 20 1 0 -1.939096 -1.432785 -1.681460 21 6 0 0.233532 -1.808081 -1.293172 22 1 0 0.594116 -2.645198 -1.863172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.105945 0.000000 3 H 1.098326 2.286231 0.000000 4 H 2.874598 1.095573 2.640232 0.000000 5 C 2.606748 1.483669 3.064150 2.151682 0.000000 6 C 1.485190 3.298388 2.147248 4.076284 3.180632 7 O 3.185554 2.424379 3.456268 2.746507 1.210255 8 O 2.420774 4.221802 2.633703 4.818146 4.086524 9 O 2.354028 3.744569 3.306994 4.704876 3.263083 10 O 3.327855 2.339572 4.061828 3.165075 1.377205 11 C 3.704863 5.106419 4.535902 6.018005 4.408322 12 H 4.044995 5.747710 4.768108 6.628759 5.246911 13 H 4.063463 5.257880 4.754133 6.056488 4.362707 14 H 4.349801 5.536463 5.300024 6.523924 4.753090 15 C 4.392452 3.694088 5.176556 4.438139 2.405796 16 H 5.108595 4.332260 5.957971 5.100948 3.248384 17 H 4.222134 4.063204 5.083000 4.902510 2.763895 18 H 4.957875 4.028131 5.582922 4.548826 2.630505 19 C 1.426127 2.210467 2.213008 3.139169 2.946217 20 H 2.240612 3.234161 3.096023 4.192365 3.789349 21 C 2.202779 1.427515 2.605895 2.193792 2.573246 22 H 3.222415 2.237840 3.494846 2.680059 3.423463 6 7 8 9 10 6 C 0.000000 7 O 3.372366 0.000000 8 O 1.208585 3.986884 0.000000 9 O 1.378443 3.551005 2.262075 0.000000 10 O 3.785918 2.266369 4.846388 3.365896 0.000000 11 C 2.406263 4.412229 2.674559 1.453518 4.434478 12 H 2.661384 5.261863 2.588446 2.100047 5.377699 13 H 2.730068 4.069429 2.751973 2.085718 4.542927 14 H 3.255047 4.877509 3.718997 2.000333 4.452912 15 C 4.418507 2.684611 5.348665 3.688661 1.453892 16 H 5.219603 3.713497 6.226454 4.352755 1.999571 17 H 3.894482 2.863851 4.732669 2.977535 2.078892 18 H 4.982545 2.511516 5.780382 4.428696 2.103230 19 C 2.550457 3.906984 3.636863 2.819187 3.154602 20 H 2.933367 4.749262 3.997910 2.874756 3.699462 21 C 3.552886 3.681712 4.608359 3.848890 2.817362 22 H 4.597030 4.559471 5.640301 4.847556 3.484682 11 12 13 14 15 11 C 0.000000 12 H 1.095186 0.000000 13 H 1.095119 1.799890 0.000000 14 H 1.094414 1.815813 1.817465 0.000000 15 C 4.328282 5.393405 4.254211 4.144964 0.000000 16 H 4.966940 6.016188 5.033482 4.573687 1.094763 17 H 3.356974 4.444527 3.257964 3.134137 1.094663 18 H 4.977764 6.048914 4.680717 4.904408 1.095211 19 C 4.251238 4.633724 4.838878 4.595649 4.373901 20 H 4.171658 4.445361 4.958588 4.350303 4.756483 21 C 5.298052 5.828639 5.723738 5.596624 4.244025 22 H 6.290918 6.807207 6.760479 6.509458 4.913562 16 17 18 19 20 16 H 0.000000 17 H 1.815612 0.000000 18 H 1.817152 1.804063 0.000000 19 C 4.810510 4.359023 5.131148 0.000000 20 H 5.033706 4.624391 5.653072 1.076366 0.000000 21 C 4.619685 4.565492 4.849778 1.388018 2.238733 22 H 5.112607 5.370545 5.505457 2.235609 2.814273 21 22 21 C 0.000000 22 H 1.075029 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.467768 1.477169 0.126136 2 6 0 -1.598260 1.237825 0.456658 3 1 0 0.414769 2.203806 0.948030 4 1 0 -2.158699 1.710073 1.271010 5 6 0 -1.434693 -0.222439 0.661958 6 6 0 1.624942 0.559480 0.282938 7 8 0 -1.126538 -0.802259 1.678603 8 8 0 2.536860 0.648818 1.071038 9 8 0 1.551587 -0.471090 -0.629557 10 8 0 -1.784595 -0.894351 -0.488171 11 6 0 2.612569 -1.462723 -0.568757 12 1 0 3.590137 -0.975270 -0.647392 13 1 0 2.532995 -2.013523 0.374414 14 1 0 2.397454 -2.094419 -1.436183 15 6 0 -1.624768 -2.339251 -0.465356 16 1 0 -2.142214 -2.648298 -1.379273 17 1 0 -0.555470 -2.570924 -0.500238 18 1 0 -2.087365 -2.760435 0.433586 19 6 0 -0.145792 1.721714 -1.137818 20 1 0 0.331475 1.675758 -2.101492 21 6 0 -1.483890 1.888511 -0.808777 22 1 0 -2.248855 2.462577 -1.299656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889985 0.8238193 0.6422365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4322248945 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.010506 -0.017224 0.001641 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148377669764 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9963 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 0.001944096 -0.001320743 -0.002734322 2 6 -0.002915502 0.000015180 0.000148199 3 1 -0.000391837 -0.000215961 -0.000324755 4 1 -0.000347636 -0.000234764 -0.000037951 5 6 0.000514915 -0.000124991 0.000075676 6 6 0.000059309 0.000198564 -0.000184443 7 8 0.000043264 -0.000220725 -0.000179774 8 8 0.000029929 0.000091045 -0.000001773 9 8 -0.000320232 -0.000272607 0.000042386 10 8 0.000052959 0.000002315 -0.000030308 11 6 0.000016737 0.000175742 0.000002806 12 1 0.000240960 -0.000255824 -0.000076989 13 1 0.000019283 0.000056814 -0.000017815 14 1 -0.000044479 0.000064436 0.000009038 15 6 0.000002447 -0.000016403 -0.000098024 16 1 0.000051245 0.000126181 -0.000013932 17 1 -0.000118570 -0.000007571 0.000022107 18 1 -0.000051200 -0.000168686 0.000032373 19 6 0.001304389 0.000615884 0.002553946 20 1 0.000003030 -0.000207504 0.000278275 21 6 -0.000250285 0.001406368 0.000706353 22 1 0.000157180 0.000293253 -0.000171074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915502 RMS 0.000720828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721260 RMS 0.000410574 Search for a saddle point. Step number 56 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 49 50 51 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07169 0.00007 0.00043 0.00089 0.00298 Eigenvalues --- 0.00976 0.01193 0.01400 0.01569 0.01677 Eigenvalues --- 0.02159 0.02705 0.02955 0.03615 0.03699 Eigenvalues --- 0.03849 0.04332 0.04740 0.05777 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08272 0.08358 Eigenvalues --- 0.08464 0.11280 0.11408 0.12548 0.13271 Eigenvalues --- 0.13828 0.14455 0.14556 0.14947 0.15363 Eigenvalues --- 0.16236 0.17093 0.21432 0.21712 0.24363 Eigenvalues --- 0.24389 0.25921 0.26063 0.26291 0.26396 Eigenvalues --- 0.26824 0.27287 0.27689 0.27709 0.31237 Eigenvalues --- 0.33498 0.36161 0.37145 0.38582 0.40849 Eigenvalues --- 0.50330 0.50742 0.61918 0.92012 0.92374 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.64087 0.28695 0.24803 0.24745 0.20399 D30 A7 D22 A3 D44 1 0.16916 0.15723 0.13913 -0.13300 -0.13179 RFO step: Lambda0=3.750139881D-05 Lambda=-1.72442063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07129933 RMS(Int)= 0.00252027 Iteration 2 RMS(Cart)= 0.00395914 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97966 -0.00201 0.00000 0.00933 0.00932 3.98898 R2 2.07554 -0.00029 0.00000 -0.00118 -0.00118 2.07436 R3 2.80660 -0.00001 0.00000 -0.00031 -0.00031 2.80629 R4 2.69499 -0.00272 0.00000 -0.00895 -0.00895 2.68604 R5 2.07033 -0.00019 0.00000 0.00075 0.00075 2.07108 R6 2.80373 -0.00033 0.00000 -0.00203 -0.00203 2.80170 R7 2.69761 -0.00163 0.00000 -0.00654 -0.00654 2.69107 R8 2.28705 -0.00026 0.00000 -0.00037 -0.00037 2.28668 R9 2.60254 0.00008 0.00000 0.00108 0.00108 2.60362 R10 2.28390 0.00001 0.00000 -0.00022 -0.00022 2.28368 R11 2.60488 -0.00008 0.00000 0.00119 0.00119 2.60606 R12 2.74675 -0.00010 0.00000 -0.00013 -0.00013 2.74662 R13 2.74746 -0.00005 0.00000 -0.00006 -0.00006 2.74739 R14 2.06960 -0.00019 0.00000 -0.00057 -0.00057 2.06903 R15 2.06947 0.00004 0.00000 -0.00014 -0.00014 2.06933 R16 2.06814 0.00002 0.00000 0.00004 0.00004 2.06818 R17 2.06880 0.00001 0.00000 -0.00024 -0.00024 2.06856 R18 2.06861 0.00010 0.00000 0.00006 0.00006 2.06867 R19 2.06965 -0.00010 0.00000 0.00090 0.00090 2.07055 R20 2.03404 -0.00016 0.00000 0.00115 0.00115 2.03519 R21 2.62297 -0.00113 0.00000 0.00042 0.00044 2.62341 R22 2.03151 -0.00008 0.00000 0.00056 0.00056 2.03207 A1 1.48108 -0.00008 0.00000 -0.00639 -0.00637 1.47471 A2 2.31526 -0.00006 0.00000 0.00140 0.00139 2.31666 A3 1.30416 0.00015 0.00000 -0.00168 -0.00169 1.30247 A4 1.94699 0.00022 0.00000 0.00316 0.00315 1.95014 A5 2.12823 -0.00015 0.00000 0.00260 0.00257 2.13080 A6 2.13499 -0.00012 0.00000 -0.00239 -0.00238 2.13261 A7 2.17672 -0.00001 0.00000 0.00505 0.00504 2.18176 A8 1.59622 0.00034 0.00000 -0.00137 -0.00133 1.59489 A9 1.29789 -0.00020 0.00000 -0.00202 -0.00203 1.29586 A10 1.95821 -0.00010 0.00000 -0.00025 -0.00025 1.95795 A11 2.09835 -0.00001 0.00000 -0.00494 -0.00492 2.09343 A12 2.16815 0.00007 0.00000 0.00545 0.00544 2.17359 A13 2.23425 -0.00005 0.00000 -0.00056 -0.00056 2.23368 A14 1.91412 0.00003 0.00000 0.00086 0.00086 1.91497 A15 2.13232 0.00002 0.00000 -0.00033 -0.00033 2.13199 A16 2.22820 0.00014 0.00000 0.00217 0.00217 2.23037 A17 1.92901 -0.00014 0.00000 -0.00121 -0.00121 1.92780 A18 2.12596 0.00000 0.00000 -0.00097 -0.00097 2.12499 A19 2.03032 -0.00019 0.00000 -0.00100 -0.00100 2.02933 A20 2.03066 -0.00024 0.00000 0.00229 0.00229 2.03295 A21 1.92292 -0.00053 0.00000 -0.00473 -0.00473 1.91819 A22 1.90299 0.00012 0.00000 0.00254 0.00254 1.90553 A23 1.78969 0.00019 0.00000 0.00098 0.00098 1.79067 A24 1.92896 0.00014 0.00000 0.00102 0.00102 1.92998 A25 1.95567 0.00008 0.00000 0.00057 0.00057 1.95624 A26 1.95847 -0.00002 0.00000 -0.00050 -0.00050 1.95796 A27 1.78799 0.00026 0.00000 0.00598 0.00598 1.79397 A28 1.89359 -0.00007 0.00000 -0.00815 -0.00815 1.88544 A29 1.92691 -0.00027 0.00000 0.00368 0.00368 1.93060 A30 1.95558 0.00000 0.00000 -0.00035 -0.00034 1.95524 A31 1.95735 -0.00001 0.00000 -0.00224 -0.00225 1.95511 A32 1.93624 0.00008 0.00000 0.00119 0.00119 1.93743 A33 2.20857 -0.00018 0.00000 -0.00235 -0.00236 2.20621 A34 1.79801 0.00019 0.00000 0.00390 0.00390 1.80191 A35 2.27159 -0.00002 0.00000 -0.00189 -0.00189 2.26970 A36 1.80555 -0.00006 0.00000 0.00271 0.00270 1.80825 A37 2.20331 -0.00012 0.00000 -0.00226 -0.00227 2.20104 A38 2.26778 0.00015 0.00000 -0.00076 -0.00075 2.26703 D1 -0.09384 0.00005 0.00000 0.01735 0.01736 -0.07648 D2 -2.16231 -0.00008 0.00000 0.01672 0.01671 -2.14560 D3 1.93485 -0.00008 0.00000 0.01020 0.01021 1.94505 D4 1.90893 0.00026 0.00000 0.01601 0.01602 1.92495 D5 -0.15954 0.00012 0.00000 0.01537 0.01537 -0.14417 D6 -2.34556 0.00012 0.00000 0.00886 0.00886 -2.33670 D7 -2.27746 0.00023 0.00000 0.01150 0.01151 -2.26596 D8 1.93725 0.00009 0.00000 0.01086 0.01086 1.94811 D9 -0.24877 0.00009 0.00000 0.00435 0.00435 -0.24442 D10 -1.98115 0.00007 0.00000 0.11053 0.11052 -1.87063 D11 1.16665 0.00017 0.00000 0.11212 0.11212 1.27877 D12 -0.17526 0.00014 0.00000 0.10513 0.10514 -0.07012 D13 2.97255 0.00024 0.00000 0.10672 0.10673 3.07928 D14 2.57152 0.00000 0.00000 0.11454 0.11455 2.68606 D15 -0.56386 0.00010 0.00000 0.11613 0.11614 -0.44772 D16 -2.78971 -0.00012 0.00000 -0.00159 -0.00158 -2.79130 D17 0.25297 -0.00014 0.00000 -0.00500 -0.00500 0.24797 D18 2.20617 -0.00019 0.00000 0.00895 0.00896 2.21513 D19 -1.03433 -0.00022 0.00000 0.00553 0.00555 -1.02878 D20 -0.50025 -0.00012 0.00000 -0.00138 -0.00137 -0.50163 D21 2.54243 -0.00014 0.00000 -0.00479 -0.00479 2.53764 D22 1.47012 0.00008 0.00000 0.02787 0.02788 1.49800 D23 -1.74707 0.00007 0.00000 0.02734 0.02734 -1.71972 D24 -0.77668 -0.00007 0.00000 0.02296 0.02296 -0.75373 D25 2.28931 -0.00007 0.00000 0.02242 0.02242 2.31174 D26 2.72700 0.00006 0.00000 0.02337 0.02336 2.75036 D27 -0.49019 0.00006 0.00000 0.02284 0.02283 -0.46736 D28 0.25362 -0.00024 0.00000 -0.00529 -0.00528 0.24835 D29 -2.77495 -0.00008 0.00000 -0.00262 -0.00260 -2.77755 D30 2.37291 -0.00034 0.00000 -0.00062 -0.00061 2.37230 D31 -0.65566 -0.00019 0.00000 0.00206 0.00206 -0.65360 D32 -1.15803 -0.00050 0.00000 0.00007 0.00008 -1.15795 D33 2.09658 -0.00034 0.00000 0.00275 0.00275 2.09934 D34 3.09838 -0.00013 0.00000 0.00401 0.00401 3.10239 D35 -0.11357 -0.00013 0.00000 0.00349 0.00349 -0.11007 D36 -3.12062 -0.00001 0.00000 -0.00883 -0.00883 -3.12945 D37 0.02676 0.00008 0.00000 -0.00736 -0.00736 0.01940 D38 -0.95533 0.00005 0.00000 -0.02450 -0.02450 -0.97983 D39 1.16447 -0.00004 0.00000 -0.02458 -0.02459 1.13988 D40 -3.03994 0.00009 0.00000 -0.02351 -0.02351 -3.06345 D41 2.95174 -0.00009 0.00000 -0.11630 -0.11628 2.83546 D42 -1.26098 0.00000 0.00000 -0.11723 -0.11724 -1.37821 D43 0.86426 -0.00010 0.00000 -0.11872 -0.11873 0.74553 D44 -0.37495 0.00016 0.00000 0.00567 0.00569 -0.36926 D45 2.64774 -0.00002 0.00000 0.00273 0.00275 2.65049 D46 2.66266 0.00013 0.00000 0.00206 0.00208 2.66474 D47 -0.59784 -0.00006 0.00000 -0.00087 -0.00086 -0.59870 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.298876 0.001800 NO RMS Displacement 0.071434 0.001200 NO Predicted change in Energy=-7.802272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954963 -0.711932 0.212176 2 6 0 1.021871 -0.971658 -0.480981 3 1 0 -0.598380 -1.239718 1.106181 4 1 0 1.839761 -1.410849 0.101527 5 6 0 1.187628 0.490137 -0.664748 6 6 0 -1.749212 0.492311 0.564694 7 8 0 1.528673 1.310061 0.157235 8 8 0 -2.071039 0.870756 1.666331 9 8 0 -2.115897 1.178159 -0.574160 10 8 0 0.984401 0.818425 -1.987318 11 6 0 -2.888322 2.392820 -0.372993 12 1 0 -3.790379 2.169341 0.205904 13 1 0 -2.269356 3.130568 0.148287 14 1 0 -3.122160 2.699388 -1.397259 15 6 0 1.062292 2.230601 -2.324059 16 1 0 1.195659 2.213620 -3.410405 17 1 0 0.117282 2.700732 -2.033738 18 1 0 1.909026 2.702794 -1.813559 19 6 0 -1.079209 -1.358944 -1.047303 20 1 0 -1.957864 -1.383058 -1.669607 21 6 0 0.210743 -1.802216 -1.305707 22 1 0 0.547914 -2.643595 -1.884258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110876 0.000000 3 H 1.097704 2.283890 0.000000 4 H 2.882917 1.095969 2.642565 0.000000 5 C 2.608574 1.482595 3.052607 2.150861 0.000000 6 C 1.485025 3.303868 2.148847 4.088675 3.183796 7 O 3.203112 2.422893 3.453437 2.739203 1.210060 8 O 2.421796 4.191841 2.633741 4.790479 4.024638 9 O 2.353410 3.804732 3.312481 4.775641 3.375627 10 O 3.307703 2.339840 4.038674 3.172472 1.377776 11 C 3.704023 5.159553 4.541709 6.086694 4.507626 12 H 4.042444 5.787524 4.756157 6.672865 5.325252 13 H 4.061590 5.296830 4.775889 6.124663 4.425340 14 H 4.350187 5.611519 5.305961 6.615215 4.898125 15 C 4.377249 3.695001 5.154366 4.443882 2.407953 16 H 5.129047 4.331019 5.961851 5.087761 3.241773 17 H 4.223756 4.088494 5.089048 4.942812 2.811851 18 H 4.895548 4.008043 5.509570 4.538107 2.595387 19 C 1.421390 2.210260 2.209729 3.137338 2.950253 20 H 2.235471 3.234332 3.094146 4.190423 3.796408 21 C 2.202625 1.424054 2.605434 2.187962 2.572938 22 H 3.222576 2.233651 3.496797 2.670558 3.422969 6 7 8 9 10 6 C 0.000000 7 O 3.402833 0.000000 8 O 1.208469 3.927886 0.000000 9 O 1.379070 3.719574 2.261926 0.000000 10 O 3.753899 2.266505 4.763151 3.426117 0.000000 11 C 2.405986 4.578576 2.672728 1.453448 4.481379 12 H 2.665994 5.388232 2.602941 2.096385 5.425286 13 H 2.721093 4.211811 2.729567 2.087433 4.527003 14 H 3.256599 5.096757 3.719454 2.001048 4.555221 15 C 4.389886 2.687327 5.252633 3.777653 1.453858 16 H 5.237994 3.695318 6.184485 4.481392 2.004090 17 H 3.887515 2.954040 4.672053 3.071756 2.072952 18 H 4.891322 2.443031 5.595258 4.478909 2.106174 19 C 2.544520 3.921167 3.649534 2.781273 3.143732 20 H 2.924491 4.769296 4.027527 2.790128 3.688413 21 C 3.550306 3.682853 4.602643 3.851110 2.816185 22 H 4.594351 4.556422 5.640591 4.839220 3.490949 11 12 13 14 15 11 C 0.000000 12 H 1.094884 0.000000 13 H 1.095044 1.800219 0.000000 14 H 1.094434 1.815929 1.817114 0.000000 15 C 4.409118 5.472922 4.245269 4.311422 0.000000 16 H 5.092827 6.159564 5.050882 4.788767 1.094634 17 H 3.447687 4.535217 3.262213 3.301378 1.094693 18 H 5.018551 6.070092 4.635807 5.048381 1.095689 19 C 4.219398 4.622744 4.795998 4.556992 4.370465 20 H 4.099295 4.415336 4.875919 4.253954 4.754806 21 C 5.298348 5.836712 5.709408 5.601880 4.245679 22 H 6.281490 6.808371 6.738635 6.500314 4.920955 16 17 18 19 20 16 H 0.000000 17 H 1.815319 0.000000 18 H 1.816067 1.805222 0.000000 19 C 4.849999 4.345758 5.100432 0.000000 20 H 5.090302 4.595232 5.627410 1.076977 0.000000 21 C 4.639693 4.562379 4.841198 1.388250 2.238520 22 H 5.132372 5.363732 5.517382 2.235699 2.813174 21 22 21 C 0.000000 22 H 1.075325 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.443150 1.467192 0.147364 2 6 0 -1.636622 1.221349 0.411762 3 1 0 0.355628 2.188386 0.970268 4 1 0 -2.231081 1.698759 1.199064 5 6 0 -1.471825 -0.234325 0.639675 6 6 0 1.598162 0.553363 0.337536 7 8 0 -1.220512 -0.801660 1.678529 8 8 0 2.427018 0.580505 1.216546 9 8 0 1.636595 -0.390365 -0.667320 10 8 0 -1.745138 -0.920828 -0.523201 11 6 0 2.713742 -1.363528 -0.595082 12 1 0 3.679531 -0.848810 -0.562097 13 1 0 2.578049 -1.984840 0.296367 14 1 0 2.582732 -1.933711 -1.520022 15 6 0 -1.578677 -2.364423 -0.478139 16 1 0 -2.141333 -2.700660 -1.354829 17 1 0 -0.510130 -2.585160 -0.566653 18 1 0 -1.987904 -2.771054 0.453375 19 6 0 -0.130180 1.707020 -1.130964 20 1 0 0.379406 1.662032 -2.078687 21 6 0 -1.480519 1.863846 -0.849491 22 1 0 -2.231992 2.430891 -1.369176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1877493 0.8080192 0.6443539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8671002085 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.005270 0.012853 -0.007840 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148445968708 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9963 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 -0.000221427 0.000065272 -0.000215457 2 6 0.000086610 -0.000098454 -0.000228607 3 1 -0.000014610 0.000023835 0.000030407 4 1 -0.000010379 -0.000002158 0.000035112 5 6 -0.000049441 0.000085799 0.000022203 6 6 0.000019026 -0.000199270 0.000152975 7 8 -0.000020394 0.000022427 -0.000044954 8 8 0.000031521 0.000092154 0.000013674 9 8 0.000058505 0.000040239 -0.000056114 10 8 0.000054984 -0.000097552 -0.000111639 11 6 0.000003188 -0.000026881 -0.000007533 12 1 0.000002021 0.000007315 0.000007460 13 1 -0.000016833 -0.000002235 0.000018870 14 1 -0.000013638 -0.000007850 -0.000008319 15 6 -0.000028458 0.000040608 0.000193241 16 1 -0.000020575 -0.000118778 0.000032307 17 1 0.000017765 0.000011743 -0.000030898 18 1 -0.000006393 0.000035116 0.000004252 19 6 -0.000085080 0.000247880 0.000102083 20 1 0.000000655 -0.000036863 0.000011712 21 6 0.000208522 -0.000110566 0.000134363 22 1 0.000004431 0.000028218 -0.000055137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247880 RMS 0.000087901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214360 RMS 0.000053282 Search for a saddle point. Step number 57 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07147 0.00009 0.00046 0.00110 0.00287 Eigenvalues --- 0.00967 0.01196 0.01394 0.01572 0.01670 Eigenvalues --- 0.02165 0.02703 0.02919 0.03617 0.03699 Eigenvalues --- 0.03851 0.04333 0.04742 0.05762 0.06008 Eigenvalues --- 0.06020 0.06043 0.06054 0.08275 0.08353 Eigenvalues --- 0.08463 0.11280 0.11408 0.12550 0.13271 Eigenvalues --- 0.13830 0.14466 0.14556 0.14947 0.15363 Eigenvalues --- 0.16239 0.17092 0.21433 0.21713 0.24362 Eigenvalues --- 0.24405 0.25921 0.26064 0.26293 0.26395 Eigenvalues --- 0.26841 0.27301 0.27689 0.27709 0.31330 Eigenvalues --- 0.33567 0.36180 0.37177 0.38612 0.41142 Eigenvalues --- 0.50336 0.50746 0.62002 0.92013 0.92375 Eigenvectors required to have negative eigenvalues: R1 D32 D33 D19 D18 1 0.63937 0.28958 0.24883 0.24820 0.20340 D30 A7 D22 A3 D44 1 0.16921 0.15672 0.13957 -0.13293 -0.13157 RFO step: Lambda0=1.753494407D-07 Lambda=-7.22810532D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02294702 RMS(Int)= 0.00045024 Iteration 2 RMS(Cart)= 0.00049091 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98898 0.00010 0.00000 0.00156 0.00156 3.99054 R2 2.07436 0.00001 0.00000 0.00019 0.00019 2.07455 R3 2.80629 -0.00009 0.00000 -0.00076 -0.00076 2.80553 R4 2.68604 -0.00011 0.00000 -0.00148 -0.00148 2.68456 R5 2.07108 0.00001 0.00000 -0.00009 -0.00009 2.07099 R6 2.80170 -0.00003 0.00000 0.00010 0.00010 2.80180 R7 2.69107 -0.00013 0.00000 -0.00117 -0.00117 2.68990 R8 2.28668 -0.00002 0.00000 -0.00017 -0.00017 2.28651 R9 2.60362 -0.00012 0.00000 0.00006 0.00006 2.60368 R10 2.28368 0.00003 0.00000 -0.00012 -0.00012 2.28356 R11 2.60606 0.00003 0.00000 0.00086 0.00086 2.60693 R12 2.74662 -0.00001 0.00000 -0.00020 -0.00020 2.74642 R13 2.74739 -0.00008 0.00000 -0.00008 -0.00008 2.74732 R14 2.06903 0.00000 0.00000 -0.00056 -0.00056 2.06847 R15 2.06933 0.00000 0.00000 0.00030 0.00030 2.06963 R16 2.06818 0.00001 0.00000 0.00004 0.00004 2.06822 R17 2.06856 -0.00003 0.00000 0.00006 0.00006 2.06862 R18 2.06867 -0.00002 0.00000 -0.00020 -0.00020 2.06847 R19 2.07055 0.00001 0.00000 0.00020 0.00020 2.07075 R20 2.03519 -0.00001 0.00000 0.00018 0.00018 2.03537 R21 2.62341 0.00018 0.00000 0.00000 0.00000 2.62341 R22 2.03207 0.00001 0.00000 0.00009 0.00009 2.03216 A1 1.47471 0.00002 0.00000 0.00054 0.00054 1.47525 A2 2.31666 0.00002 0.00000 -0.00178 -0.00178 2.31488 A3 1.30247 -0.00003 0.00000 -0.00051 -0.00051 1.30196 A4 1.95014 -0.00005 0.00000 -0.00099 -0.00099 1.94915 A5 2.13080 0.00002 0.00000 0.00045 0.00045 2.13125 A6 2.13261 0.00003 0.00000 0.00133 0.00133 2.13394 A7 2.18176 0.00000 0.00000 0.00015 0.00015 2.18191 A8 1.59489 -0.00009 0.00000 -0.00128 -0.00128 1.59360 A9 1.29586 0.00004 0.00000 -0.00051 -0.00051 1.29535 A10 1.95795 0.00006 0.00000 0.00081 0.00081 1.95876 A11 2.09343 -0.00001 0.00000 0.00091 0.00091 2.09434 A12 2.17359 -0.00003 0.00000 -0.00129 -0.00129 2.17230 A13 2.23368 0.00010 0.00000 0.00125 0.00125 2.23494 A14 1.91497 -0.00009 0.00000 -0.00111 -0.00111 1.91386 A15 2.13199 -0.00001 0.00000 -0.00011 -0.00011 2.13187 A16 2.23037 0.00010 0.00000 0.00186 0.00186 2.23223 A17 1.92780 -0.00007 0.00000 -0.00104 -0.00104 1.92676 A18 2.12499 -0.00002 0.00000 -0.00080 -0.00080 2.12419 A19 2.02933 -0.00004 0.00000 -0.00107 -0.00107 2.02825 A20 2.03295 -0.00019 0.00000 0.00015 0.00015 2.03310 A21 1.91819 0.00000 0.00000 -0.00410 -0.00410 1.91409 A22 1.90553 0.00002 0.00000 0.00503 0.00503 1.91056 A23 1.79067 0.00000 0.00000 -0.00085 -0.00085 1.78982 A24 1.92998 -0.00002 0.00000 -0.00056 -0.00055 1.92943 A25 1.95624 -0.00001 0.00000 0.00015 0.00014 1.95638 A26 1.95796 0.00002 0.00000 0.00037 0.00037 1.95833 A27 1.79397 -0.00021 0.00000 -0.00055 -0.00055 1.79341 A28 1.88544 0.00006 0.00000 -0.00119 -0.00119 1.88425 A29 1.93060 0.00008 0.00000 0.00168 0.00168 1.93228 A30 1.95524 0.00002 0.00000 -0.00006 -0.00006 1.95517 A31 1.95511 0.00005 0.00000 -0.00003 -0.00003 1.95507 A32 1.93743 -0.00001 0.00000 0.00012 0.00012 1.93755 A33 2.20621 -0.00001 0.00000 0.00007 0.00007 2.20628 A34 1.80191 0.00004 0.00000 0.00040 0.00040 1.80231 A35 2.26970 -0.00003 0.00000 -0.00023 -0.00023 2.26947 A36 1.80825 -0.00005 0.00000 0.00020 0.00020 1.80845 A37 2.20104 0.00003 0.00000 0.00010 0.00009 2.20113 A38 2.26703 0.00002 0.00000 0.00010 0.00009 2.26712 D1 -0.07648 0.00000 0.00000 -0.00110 -0.00110 -0.07758 D2 -2.14560 0.00000 0.00000 -0.00116 -0.00116 -2.14676 D3 1.94505 0.00001 0.00000 -0.00031 -0.00031 1.94474 D4 1.92495 -0.00004 0.00000 -0.00252 -0.00252 1.92243 D5 -0.14417 -0.00004 0.00000 -0.00258 -0.00258 -0.14675 D6 -2.33670 -0.00003 0.00000 -0.00173 -0.00173 -2.33843 D7 -2.26596 -0.00003 0.00000 -0.00152 -0.00152 -2.26748 D8 1.94811 -0.00003 0.00000 -0.00159 -0.00159 1.94652 D9 -0.24442 -0.00002 0.00000 -0.00074 -0.00074 -0.24516 D10 -1.87063 0.00003 0.00000 0.02577 0.02577 -1.84486 D11 1.27877 0.00000 0.00000 0.02367 0.02367 1.30244 D12 -0.07012 0.00002 0.00000 0.02444 0.02444 -0.04569 D13 3.07928 -0.00001 0.00000 0.02234 0.02234 3.10162 D14 2.68606 0.00003 0.00000 0.02658 0.02658 2.71264 D15 -0.44772 0.00001 0.00000 0.02449 0.02449 -0.42324 D16 -2.79130 -0.00002 0.00000 -0.00164 -0.00164 -2.79294 D17 0.24797 0.00000 0.00000 0.00063 0.00063 0.24860 D18 2.21513 0.00000 0.00000 -0.00174 -0.00174 2.21339 D19 -1.02878 0.00001 0.00000 0.00053 0.00053 -1.02826 D20 -0.50163 -0.00001 0.00000 -0.00383 -0.00383 -0.50545 D21 2.53764 0.00000 0.00000 -0.00156 -0.00156 2.53608 D22 1.49800 -0.00003 0.00000 -0.00318 -0.00318 1.49482 D23 -1.71972 -0.00001 0.00000 -0.00275 -0.00275 -1.72247 D24 -0.75373 0.00000 0.00000 -0.00294 -0.00294 -0.75667 D25 2.31174 0.00002 0.00000 -0.00251 -0.00251 2.30923 D26 2.75036 -0.00004 0.00000 -0.00447 -0.00447 2.74589 D27 -0.46736 -0.00002 0.00000 -0.00404 -0.00404 -0.47140 D28 0.24835 -0.00001 0.00000 0.00059 0.00059 0.24894 D29 -2.77755 -0.00004 0.00000 -0.00269 -0.00269 -2.78024 D30 2.37230 0.00000 0.00000 0.00052 0.00052 2.37282 D31 -0.65360 -0.00003 0.00000 -0.00275 -0.00275 -0.65635 D32 -1.15795 0.00006 0.00000 0.00209 0.00209 -1.15586 D33 2.09934 0.00003 0.00000 -0.00118 -0.00119 2.09815 D34 3.10239 -0.00007 0.00000 -0.00227 -0.00227 3.10012 D35 -0.11007 -0.00005 0.00000 -0.00179 -0.00179 -0.11186 D36 -3.12945 -0.00004 0.00000 -0.00870 -0.00870 -3.13815 D37 0.01940 -0.00007 0.00000 -0.01066 -0.01066 0.00874 D38 -0.97983 0.00000 0.00000 -0.07157 -0.07156 -1.05139 D39 1.13988 -0.00001 0.00000 -0.07163 -0.07164 1.06824 D40 -3.06345 0.00001 0.00000 -0.06939 -0.06939 -3.13284 D41 2.83546 0.00000 0.00000 -0.02432 -0.02432 2.81114 D42 -1.37821 -0.00006 0.00000 -0.02519 -0.02519 -1.40340 D43 0.74553 0.00002 0.00000 -0.02477 -0.02477 0.72076 D44 -0.36926 -0.00001 0.00000 -0.00124 -0.00124 -0.37050 D45 2.65049 0.00002 0.00000 0.00221 0.00221 2.65269 D46 2.66474 0.00000 0.00000 0.00117 0.00117 2.66591 D47 -0.59870 0.00003 0.00000 0.00462 0.00462 -0.59408 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.100522 0.001800 NO RMS Displacement 0.022981 0.001200 NO Predicted change in Energy=-3.604197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952055 -0.705964 0.213861 2 6 0 1.023031 -0.974045 -0.483601 3 1 0 -0.596508 -1.235720 1.107237 4 1 0 1.840463 -1.416130 0.097271 5 6 0 1.192414 0.487306 -0.668006 6 6 0 -1.737583 0.502642 0.569279 7 8 0 1.534508 1.307897 0.152743 8 8 0 -2.035136 0.896683 1.672203 9 8 0 -2.127247 1.175102 -0.570481 10 8 0 0.990351 0.813972 -1.991191 11 6 0 -2.903891 2.386575 -0.367118 12 1 0 -3.829175 2.145916 0.165847 13 1 0 -2.309754 3.109877 0.201481 14 1 0 -3.094153 2.721829 -1.391443 15 6 0 1.068548 2.225641 -2.329804 16 1 0 1.228561 2.205967 -3.412531 17 1 0 0.113427 2.689790 -2.064419 18 1 0 1.899246 2.705712 -1.800431 19 6 0 -1.080834 -1.350958 -1.045314 20 1 0 -1.960972 -1.372008 -1.665793 21 6 0 0.206488 -1.800428 -1.306108 22 1 0 0.538741 -2.641911 -1.887440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111702 0.000000 3 H 1.097805 2.285201 0.000000 4 H 2.883763 1.095923 2.644127 0.000000 5 C 2.607744 1.482647 3.052957 2.151438 0.000000 6 C 1.484623 3.303052 2.147872 4.087407 3.180564 7 O 3.200370 2.423593 3.452865 2.741717 1.209970 8 O 2.422458 4.183240 2.633625 4.780145 4.007648 9 O 2.352590 3.814529 3.312094 4.785718 3.391566 10 O 3.308384 2.338995 4.039754 3.171390 1.377809 11 C 3.702836 5.169918 4.540789 6.097960 4.525204 12 H 4.051339 5.805157 4.771983 6.696094 5.353751 13 H 4.050203 5.315563 4.758132 6.141653 4.460837 14 H 4.349178 5.606680 5.305076 6.609797 4.887853 15 C 4.375772 3.694391 5.154288 4.443989 2.408054 16 H 5.136648 4.328204 5.966941 5.080622 3.238444 17 H 4.225749 4.092682 5.096375 4.951175 2.822254 18 H 4.881273 4.005297 5.497109 4.538095 2.589078 19 C 1.420606 2.209939 2.209373 3.137471 2.947750 20 H 2.234867 3.234227 3.093548 4.190615 3.794268 21 C 2.202358 1.423435 2.605366 2.187928 2.571565 22 H 3.222705 2.233176 3.497750 2.671347 3.421447 6 7 8 9 10 6 C 0.000000 7 O 3.395367 0.000000 8 O 1.208407 3.901309 0.000000 9 O 1.379526 3.734854 2.261776 0.000000 10 O 3.754271 2.266389 4.751932 3.445032 0.000000 11 C 2.405476 4.597085 2.670832 1.453341 4.502867 12 H 2.690328 5.428770 2.654858 2.093136 5.445614 13 H 2.694499 4.245922 2.671454 2.091073 4.579266 14 H 3.257223 5.080179 3.720027 2.000313 4.547833 15 C 4.387229 2.687454 5.235937 3.796308 1.453817 16 H 5.249203 3.689351 6.182270 4.516788 2.003647 17 H 3.891814 2.974038 4.668393 3.089781 2.071968 18 H 4.867809 2.429364 5.550777 4.479753 2.107406 19 C 2.544418 3.917252 3.653420 2.775144 3.141880 20 H 2.925708 4.765223 4.036667 2.777612 3.687099 21 C 3.549735 3.681517 4.601046 3.852434 2.814048 22 H 4.594054 4.555752 5.640704 4.838539 3.486809 11 12 13 14 15 11 C 0.000000 12 H 1.094586 0.000000 13 H 1.095203 1.799758 0.000000 14 H 1.094457 1.815788 1.817490 0.000000 15 C 4.433769 5.497483 4.313026 4.295905 0.000000 16 H 5.136567 6.195893 5.137880 4.799664 1.094664 17 H 3.475195 4.562236 3.344036 3.277574 1.094586 18 H 5.022585 6.082305 4.678320 5.010147 1.095794 19 C 4.213388 4.609601 4.792054 4.556408 4.365984 20 H 4.086881 4.384162 4.867818 4.256626 4.749946 21 C 5.299732 5.833255 5.719737 5.599315 4.242680 22 H 6.280825 6.798380 6.749857 6.497202 4.916243 16 17 18 19 20 16 H 0.000000 17 H 1.815218 0.000000 18 H 1.816158 1.805296 0.000000 19 C 4.856824 4.335029 5.089956 0.000000 20 H 5.101580 4.578235 5.616691 1.077071 0.000000 21 C 4.640351 4.554751 4.838913 1.388249 2.238483 22 H 5.128710 5.351564 5.518660 2.235791 2.812534 21 22 21 C 0.000000 22 H 1.075375 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.440568 1.465145 0.148992 2 6 0 -1.640626 1.219556 0.408998 3 1 0 0.351653 2.187883 0.970526 4 1 0 -2.236903 1.697395 1.194601 5 6 0 -1.474599 -0.235887 0.637824 6 6 0 1.593332 0.550492 0.345594 7 8 0 -1.221804 -0.803568 1.676025 8 8 0 2.406351 0.562509 1.239519 9 8 0 1.649972 -0.377527 -0.673555 10 8 0 -1.748507 -0.922096 -0.525124 11 6 0 2.733966 -1.343022 -0.603023 12 1 0 3.695236 -0.819951 -0.624843 13 1 0 2.638114 -1.933014 0.314686 14 1 0 2.573430 -1.946864 -1.501600 15 6 0 -1.578636 -2.365304 -0.481767 16 1 0 -2.163568 -2.703488 -1.343031 17 1 0 -0.512365 -2.583300 -0.598652 18 1 0 -1.961958 -2.772497 0.460582 19 6 0 -0.130047 1.701992 -1.130236 20 1 0 0.381671 1.656482 -2.076890 21 6 0 -1.480939 1.860051 -0.852126 22 1 0 -2.231519 2.424668 -1.375835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1894097 0.8050730 0.6448935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8178729756 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001084 0.000969 -0.001067 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148446853095 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9963 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 -0.000251209 0.000277927 0.000500638 2 6 0.000440527 0.000029925 0.000032514 3 1 0.000124927 0.000003708 -0.000038132 4 1 0.000030484 0.000010677 -0.000015515 5 6 -0.000065031 0.000086820 0.000100439 6 6 -0.000100864 0.000008211 -0.000078147 7 8 0.000045795 -0.000007717 0.000012197 8 8 0.000022043 -0.000045564 0.000027386 9 8 -0.000005602 0.000017863 0.000104366 10 8 -0.000011829 -0.000001027 -0.000024050 11 6 -0.000019654 0.000017761 -0.000108870 12 1 -0.000027796 -0.000007309 0.000002787 13 1 0.000037659 0.000003539 -0.000007684 14 1 -0.000033313 0.000049020 0.000014327 15 6 0.000016680 -0.000000688 -0.000017022 16 1 -0.000005213 0.000000864 0.000003191 17 1 -0.000004870 -0.000004404 0.000013913 18 1 0.000001266 0.000005070 0.000003786 19 6 -0.000428068 -0.000129872 -0.000261540 20 1 0.000012810 0.000067912 -0.000039379 21 6 0.000245473 -0.000327269 -0.000271238 22 1 -0.000024214 -0.000055448 0.000046032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500638 RMS 0.000134962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393140 RMS 0.000078937 Search for a saddle point. Step number 58 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 51 52 53 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07236 0.00014 0.00054 0.00115 0.00287 Eigenvalues --- 0.00963 0.01199 0.01393 0.01574 0.01659 Eigenvalues --- 0.02166 0.02704 0.02927 0.03617 0.03699 Eigenvalues --- 0.03850 0.04333 0.04743 0.05765 0.06008 Eigenvalues --- 0.06020 0.06044 0.06054 0.08278 0.08363 Eigenvalues --- 0.08472 0.11280 0.11408 0.12553 0.13271 Eigenvalues --- 0.13833 0.14468 0.14557 0.14946 0.15363 Eigenvalues --- 0.16239 0.17092 0.21433 0.21717 0.24363 Eigenvalues --- 0.24415 0.25921 0.26064 0.26294 0.26396 Eigenvalues --- 0.26859 0.27301 0.27689 0.27709 0.31413 Eigenvalues --- 0.33575 0.36196 0.37180 0.38633 0.41141 Eigenvalues --- 0.50337 0.50751 0.62048 0.92013 0.92376 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.63863 0.28988 0.24894 0.24840 0.20311 D30 A7 D22 A3 D44 1 0.17033 0.15702 0.13943 -0.13301 -0.13280 RFO step: Lambda0=1.275316677D-06 Lambda=-4.11493558D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623866 RMS(Int)= 0.00032242 Iteration 2 RMS(Cart)= 0.00033181 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99054 0.00036 0.00000 -0.00164 -0.00164 3.98890 R2 2.07455 0.00001 0.00000 -0.00001 -0.00001 2.07454 R3 2.80553 0.00009 0.00000 0.00020 0.00020 2.80573 R4 2.68456 0.00039 0.00000 0.00130 0.00130 2.68586 R5 2.07099 0.00001 0.00000 0.00000 0.00000 2.07100 R6 2.80180 0.00006 0.00000 0.00004 0.00004 2.80184 R7 2.68990 0.00031 0.00000 0.00105 0.00105 2.69095 R8 2.28651 0.00002 0.00000 0.00006 0.00006 2.28657 R9 2.60368 0.00002 0.00000 -0.00003 -0.00003 2.60365 R10 2.28356 0.00000 0.00000 0.00008 0.00008 2.28364 R11 2.60693 0.00005 0.00000 -0.00035 -0.00035 2.60658 R12 2.74642 0.00006 0.00000 0.00006 0.00006 2.74647 R13 2.74732 0.00000 0.00000 0.00002 0.00002 2.74734 R14 2.06847 0.00003 0.00000 0.00046 0.00046 2.06893 R15 2.06963 0.00002 0.00000 -0.00020 -0.00020 2.06943 R16 2.06822 0.00001 0.00000 -0.00002 -0.00002 2.06820 R17 2.06862 0.00000 0.00000 0.00000 0.00000 2.06861 R18 2.06847 0.00001 0.00000 0.00004 0.00004 2.06851 R19 2.07075 0.00001 0.00000 -0.00007 -0.00007 2.07068 R20 2.03537 0.00001 0.00000 -0.00014 -0.00014 2.03523 R21 2.62341 0.00037 0.00000 0.00002 0.00002 2.62343 R22 2.03216 0.00001 0.00000 -0.00012 -0.00012 2.03205 A1 1.47525 -0.00007 0.00000 -0.00009 -0.00009 1.47516 A2 2.31488 0.00004 0.00000 0.00064 0.00064 2.31552 A3 1.30196 0.00002 0.00000 0.00038 0.00038 1.30235 A4 1.94915 0.00005 0.00000 0.00036 0.00036 1.94950 A5 2.13125 -0.00003 0.00000 -0.00059 -0.00059 2.13066 A6 2.13394 -0.00002 0.00000 -0.00027 -0.00027 2.13367 A7 2.18191 0.00001 0.00000 -0.00103 -0.00103 2.18088 A8 1.59360 -0.00005 0.00000 0.00045 0.00045 1.59406 A9 1.29535 0.00006 0.00000 0.00060 0.00060 1.29595 A10 1.95876 -0.00002 0.00000 -0.00019 -0.00019 1.95858 A11 2.09434 -0.00003 0.00000 -0.00027 -0.00027 2.09407 A12 2.17230 0.00005 0.00000 0.00049 0.00048 2.17279 A13 2.23494 -0.00003 0.00000 -0.00054 -0.00054 2.23440 A14 1.91386 0.00002 0.00000 0.00051 0.00051 1.91437 A15 2.13187 0.00001 0.00000 0.00002 0.00002 2.13189 A16 2.23223 -0.00010 0.00000 -0.00085 -0.00085 2.23138 A17 1.92676 0.00007 0.00000 0.00044 0.00044 1.92720 A18 2.12419 0.00003 0.00000 0.00040 0.00040 2.12459 A19 2.02825 0.00017 0.00000 0.00094 0.00094 2.02919 A20 2.03310 -0.00002 0.00000 -0.00030 -0.00030 2.03280 A21 1.91409 0.00000 0.00000 0.00295 0.00295 1.91705 A22 1.91056 -0.00006 0.00000 -0.00360 -0.00360 1.90696 A23 1.78982 0.00010 0.00000 0.00087 0.00087 1.79069 A24 1.92943 0.00002 0.00000 0.00020 0.00020 1.92963 A25 1.95638 -0.00003 0.00000 -0.00024 -0.00024 1.95614 A26 1.95833 -0.00003 0.00000 -0.00016 -0.00017 1.95817 A27 1.79341 0.00001 0.00000 -0.00033 -0.00033 1.79309 A28 1.88425 -0.00002 0.00000 0.00062 0.00062 1.88487 A29 1.93228 0.00001 0.00000 -0.00044 -0.00044 1.93184 A30 1.95517 0.00001 0.00000 0.00000 0.00000 1.95517 A31 1.95507 0.00000 0.00000 0.00022 0.00022 1.95530 A32 1.93755 0.00000 0.00000 -0.00008 -0.00008 1.93747 A33 2.20628 0.00001 0.00000 -0.00005 -0.00005 2.20623 A34 1.80231 -0.00004 0.00000 -0.00026 -0.00026 1.80205 A35 2.26947 0.00002 0.00000 0.00025 0.00025 2.26972 A36 1.80845 -0.00003 0.00000 -0.00042 -0.00042 1.80803 A37 2.20113 0.00003 0.00000 0.00015 0.00015 2.20128 A38 2.26712 0.00000 0.00000 0.00020 0.00020 2.26733 D1 -0.07758 -0.00001 0.00000 -0.00022 -0.00022 -0.07779 D2 -2.14676 0.00005 0.00000 0.00007 0.00007 -2.14669 D3 1.94474 -0.00001 0.00000 -0.00018 -0.00018 1.94456 D4 1.92243 0.00000 0.00000 0.00040 0.00040 1.92283 D5 -0.14675 0.00006 0.00000 0.00069 0.00069 -0.14606 D6 -2.33843 0.00000 0.00000 0.00043 0.00043 -2.33800 D7 -2.26748 0.00000 0.00000 0.00051 0.00051 -2.26697 D8 1.94652 0.00006 0.00000 0.00080 0.00080 1.94732 D9 -0.24516 0.00000 0.00000 0.00054 0.00054 -0.24462 D10 -1.84486 0.00003 0.00000 -0.00829 -0.00830 -1.85316 D11 1.30244 0.00002 0.00000 -0.00734 -0.00734 1.29510 D12 -0.04569 0.00000 0.00000 -0.00766 -0.00766 -0.05334 D13 3.10162 -0.00001 0.00000 -0.00670 -0.00670 3.09492 D14 2.71264 -0.00002 0.00000 -0.00912 -0.00912 2.70353 D15 -0.42324 -0.00002 0.00000 -0.00816 -0.00816 -0.43140 D16 -2.79294 0.00000 0.00000 0.00017 0.00017 -2.79277 D17 0.24860 0.00000 0.00000 -0.00043 -0.00043 0.24817 D18 2.21339 0.00007 0.00000 -0.00029 -0.00029 2.21311 D19 -1.02826 0.00006 0.00000 -0.00088 -0.00088 -1.02914 D20 -0.50545 0.00006 0.00000 0.00111 0.00111 -0.50434 D21 2.53608 0.00006 0.00000 0.00052 0.00052 2.53660 D22 1.49482 0.00001 0.00000 0.00215 0.00215 1.49697 D23 -1.72247 -0.00001 0.00000 0.00196 0.00196 -1.72051 D24 -0.75667 0.00003 0.00000 0.00314 0.00314 -0.75352 D25 2.30923 0.00002 0.00000 0.00296 0.00296 2.31218 D26 2.74589 0.00003 0.00000 0.00312 0.00312 2.74901 D27 -0.47140 0.00002 0.00000 0.00293 0.00293 -0.46847 D28 0.24894 0.00000 0.00000 -0.00043 -0.00043 0.24850 D29 -2.78024 0.00001 0.00000 0.00013 0.00012 -2.78011 D30 2.37282 0.00004 0.00000 -0.00133 -0.00133 2.37149 D31 -0.65635 0.00005 0.00000 -0.00077 -0.00077 -0.65712 D32 -1.15586 0.00005 0.00000 -0.00126 -0.00127 -1.15712 D33 2.09815 0.00006 0.00000 -0.00071 -0.00071 2.09744 D34 3.10012 0.00001 0.00000 -0.00047 -0.00047 3.09965 D35 -0.11186 -0.00001 0.00000 -0.00068 -0.00068 -0.11254 D36 -3.13815 0.00002 0.00000 0.00333 0.00333 -3.13483 D37 0.00874 0.00002 0.00000 0.00422 0.00422 0.01296 D38 -1.05139 0.00002 0.00000 0.05231 0.05231 -0.99908 D39 1.06824 0.00000 0.00000 0.05213 0.05213 1.12038 D40 -3.13284 0.00000 0.00000 0.05077 0.05077 -3.08207 D41 2.81114 0.00001 0.00000 0.01050 0.01050 2.82164 D42 -1.40340 0.00001 0.00000 0.01061 0.01061 -1.39280 D43 0.72076 0.00000 0.00000 0.01064 0.01064 0.73139 D44 -0.37050 0.00002 0.00000 0.00096 0.00096 -0.36954 D45 2.65269 0.00001 0.00000 0.00037 0.00037 2.65306 D46 2.66591 0.00001 0.00000 0.00031 0.00031 2.66622 D47 -0.59408 0.00000 0.00000 -0.00028 -0.00028 -0.59436 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.084608 0.001800 NO RMS Displacement 0.016250 0.001200 NO Predicted change in Energy=-1.438172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953532 -0.708484 0.211763 2 6 0 1.022280 -0.973848 -0.482043 3 1 0 -0.598935 -1.238483 1.105369 4 1 0 1.838487 -1.415426 0.100937 5 6 0 1.191089 0.487742 -0.665251 6 6 0 -1.742016 0.498613 0.566208 7 8 0 1.533172 1.307308 0.156575 8 8 0 -2.048438 0.886694 1.668864 9 8 0 -2.123184 1.176153 -0.573196 10 8 0 0.988907 0.816103 -1.987978 11 6 0 -2.897942 2.389114 -0.371296 12 1 0 -3.802592 2.161113 0.201658 13 1 0 -2.283895 3.126269 0.156708 14 1 0 -3.126975 2.699361 -1.395553 15 6 0 1.066166 2.228408 -2.324201 16 1 0 1.215215 2.210542 -3.408522 17 1 0 0.114835 2.694242 -2.048277 18 1 0 1.903163 2.705378 -1.802074 19 6 0 -1.079915 -1.353939 -1.048195 20 1 0 -1.959102 -1.375843 -1.669864 21 6 0 0.208518 -1.801303 -1.307184 22 1 0 0.543163 -2.641971 -1.888206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110833 0.000000 3 H 1.097801 2.284348 0.000000 4 H 2.882259 1.095925 2.642200 0.000000 5 C 2.607587 1.482669 3.052726 2.151329 0.000000 6 C 1.484730 3.302772 2.148216 4.086566 3.181150 7 O 3.201588 2.423328 3.453570 2.740364 1.210003 8 O 2.422097 4.185370 2.633431 4.781876 4.012704 9 O 2.352893 3.811135 3.312307 4.781796 3.386265 10 O 3.307007 2.339419 4.038732 3.172550 1.377790 11 C 3.703486 5.166229 4.541523 6.093545 4.519049 12 H 4.043740 5.794378 4.757873 6.680086 5.337467 13 H 4.059339 5.305635 4.773898 6.133852 4.439928 14 H 4.349797 5.616341 5.305865 6.620179 4.906147 15 C 4.374430 3.694580 5.153042 4.444694 2.407829 16 H 5.131339 4.329186 5.963399 5.084528 3.239469 17 H 4.222291 4.090407 5.091294 4.947674 2.817752 18 H 4.885765 4.006887 5.501614 4.539456 2.591780 19 C 1.421294 2.210027 2.209639 3.137094 2.948880 20 H 2.235410 3.234371 3.093677 4.190344 3.795511 21 C 2.202683 1.423990 2.605601 2.188266 2.572402 22 H 3.223095 2.233715 3.497951 2.671885 3.422066 6 7 8 9 10 6 C 0.000000 7 O 3.398329 0.000000 8 O 1.208451 3.910481 0.000000 9 O 1.379343 3.730778 2.261903 0.000000 10 O 3.752679 2.266411 4.754255 3.437492 0.000000 11 C 2.406049 4.591702 2.672299 1.453372 4.493954 12 H 2.672597 5.403832 2.617995 2.095461 5.437097 13 H 2.714019 4.228312 2.712518 2.088430 4.543983 14 H 3.257285 5.105280 3.720169 2.001008 4.564878 15 C 4.385492 2.687149 5.238848 3.787508 1.453830 16 H 5.241602 3.691456 6.179309 4.500438 2.003403 17 H 3.886413 2.965913 4.665203 3.080452 2.072449 18 H 4.875028 2.434707 5.565085 4.478855 2.107081 19 C 2.544921 3.919430 3.652517 2.777660 3.142021 20 H 2.925872 4.767721 4.034124 2.782497 3.687354 21 C 3.550182 3.682494 4.601743 3.852377 2.814835 22 H 4.594504 4.556101 5.640977 4.839084 3.488111 11 12 13 14 15 11 C 0.000000 12 H 1.094831 0.000000 13 H 1.095098 1.799997 0.000000 14 H 1.094445 1.815833 1.817292 0.000000 15 C 4.421970 5.485372 4.264267 4.320488 0.000000 16 H 5.116120 6.181766 5.078700 4.810988 1.094663 17 H 3.461530 4.548919 3.286717 3.306873 1.094608 18 H 5.019736 6.071804 4.641706 5.046542 1.095756 19 C 4.215905 4.618516 4.793081 4.554157 4.366585 20 H 4.091773 4.405804 4.869381 4.248113 4.750898 21 C 5.299582 5.836638 5.712799 5.602615 4.243637 22 H 6.281245 6.806081 6.741404 6.499419 4.917746 16 17 18 19 20 16 H 0.000000 17 H 1.815232 0.000000 18 H 1.816263 1.805231 0.000000 19 C 4.852246 4.337668 5.093637 0.000000 20 H 5.095231 4.583667 5.620582 1.076997 0.000000 21 C 4.639392 4.557183 4.840135 1.388261 2.238555 22 H 5.129318 5.355769 5.518258 2.235851 2.812843 21 22 21 C 0.000000 22 H 1.075313 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.439404 1.466100 0.148562 2 6 0 -1.640525 1.218573 0.409794 3 1 0 0.350256 2.188537 0.970331 4 1 0 -2.235768 1.696012 1.196425 5 6 0 -1.473613 -0.236834 0.638354 6 6 0 1.593787 0.552914 0.343277 7 8 0 -1.221901 -0.804117 1.677073 8 8 0 2.411746 0.571004 1.232641 9 8 0 1.645849 -0.380085 -0.671313 10 8 0 -1.745262 -0.923471 -0.524850 11 6 0 2.727988 -1.347674 -0.600348 12 1 0 3.690759 -0.827074 -0.573847 13 1 0 2.600858 -1.966862 0.293902 14 1 0 2.595921 -1.921620 -1.522820 15 6 0 -1.573367 -2.366431 -0.480801 16 1 0 -2.147761 -2.704516 -1.349165 17 1 0 -0.505528 -2.583123 -0.585357 18 1 0 -1.967107 -2.774707 0.456728 19 6 0 -0.132160 1.703882 -1.130833 20 1 0 0.379209 1.659555 -2.077648 21 6 0 -1.483094 1.859996 -0.851769 22 1 0 -2.234813 2.424001 -1.374372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1885458 0.8063524 0.6449306 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8464198720 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000219 -0.000103 -0.000216 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148448268832 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9963 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 -0.000029230 0.000052724 0.000057312 2 6 0.000065913 0.000017147 0.000030389 3 1 0.000020115 -0.000001544 -0.000007295 4 1 0.000009301 -0.000001019 -0.000008523 5 6 -0.000013991 0.000015746 0.000004248 6 6 -0.000023537 0.000017226 0.000029594 7 8 0.000005473 0.000003502 0.000007285 8 8 0.000006683 -0.000006112 -0.000019523 9 8 -0.000010392 -0.000001065 -0.000025950 10 8 -0.000001753 -0.000007322 -0.000000492 11 6 0.000002850 0.000000937 0.000019419 12 1 0.000005087 0.000002745 -0.000002073 13 1 -0.000001665 -0.000000714 0.000001779 14 1 0.000004310 -0.000008866 0.000000114 15 6 0.000005219 0.000000759 0.000000930 16 1 -0.000000051 -0.000000607 0.000003404 17 1 -0.000007095 -0.000002395 0.000002766 18 1 -0.000001845 -0.000004089 -0.000000481 19 6 -0.000092453 -0.000019969 -0.000038612 20 1 0.000003750 0.000017993 -0.000007955 21 6 0.000061423 -0.000059889 -0.000058788 22 1 -0.000008113 -0.000015187 0.000012450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000024447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078881 RMS 0.000014606 Search for a saddle point. Step number 59 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07202 0.00015 0.00049 0.00097 0.00284 Eigenvalues --- 0.00954 0.01201 0.01376 0.01562 0.01657 Eigenvalues --- 0.02168 0.02700 0.02900 0.03619 0.03698 Eigenvalues --- 0.03850 0.04335 0.04747 0.05759 0.06008 Eigenvalues --- 0.06020 0.06044 0.06054 0.08281 0.08361 Eigenvalues --- 0.08468 0.11281 0.11408 0.12553 0.13271 Eigenvalues --- 0.13838 0.14476 0.14556 0.14948 0.15363 Eigenvalues --- 0.16242 0.17093 0.21434 0.21719 0.24362 Eigenvalues --- 0.24429 0.25922 0.26064 0.26295 0.26396 Eigenvalues --- 0.26869 0.27309 0.27689 0.27709 0.31486 Eigenvalues --- 0.33629 0.36207 0.37207 0.38659 0.41333 Eigenvalues --- 0.50340 0.50757 0.62133 0.92014 0.92377 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.63764 0.29187 0.24959 0.24674 0.20192 D30 A7 D22 A3 D23 1 0.16889 0.15582 0.14047 -0.13312 0.13293 RFO step: Lambda0=2.729863791D-08 Lambda=-1.43362618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143819 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98890 0.00004 0.00000 -0.00087 -0.00087 3.98802 R2 2.07454 0.00000 0.00000 0.00002 0.00002 2.07457 R3 2.80573 0.00001 0.00000 -0.00003 -0.00003 2.80570 R4 2.68586 0.00006 0.00000 0.00040 0.00040 2.68625 R5 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R6 2.80184 0.00000 0.00000 0.00003 0.00003 2.80186 R7 2.69095 0.00006 0.00000 0.00035 0.00035 2.69130 R8 2.28657 0.00001 0.00000 0.00002 0.00002 2.28659 R9 2.60365 -0.00001 0.00000 -0.00003 -0.00003 2.60361 R10 2.28364 -0.00002 0.00000 -0.00001 -0.00001 2.28363 R11 2.60658 0.00000 0.00000 0.00004 0.00004 2.60663 R12 2.74647 -0.00001 0.00000 0.00001 0.00001 2.74648 R13 2.74734 -0.00001 0.00000 0.00001 0.00001 2.74735 R14 2.06893 -0.00001 0.00000 -0.00002 -0.00002 2.06891 R15 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06943 R16 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R17 2.06861 0.00000 0.00000 -0.00002 -0.00002 2.06859 R18 2.06851 0.00001 0.00000 0.00003 0.00003 2.06854 R19 2.07068 0.00000 0.00000 0.00002 0.00002 2.07070 R20 2.03523 0.00000 0.00000 -0.00005 -0.00005 2.03518 R21 2.62343 0.00008 0.00000 0.00008 0.00008 2.62351 R22 2.03205 0.00000 0.00000 -0.00005 -0.00005 2.03199 A1 1.47516 -0.00001 0.00000 -0.00006 -0.00006 1.47510 A2 2.31552 0.00000 0.00000 0.00005 0.00005 2.31556 A3 1.30235 0.00001 0.00000 0.00021 0.00021 1.30256 A4 1.94950 0.00001 0.00000 0.00007 0.00007 1.94957 A5 2.13066 0.00000 0.00000 -0.00025 -0.00025 2.13041 A6 2.13367 -0.00001 0.00000 0.00004 0.00004 2.13371 A7 2.18088 0.00001 0.00000 -0.00023 -0.00023 2.18065 A8 1.59406 -0.00002 0.00000 -0.00013 -0.00013 1.59393 A9 1.29595 0.00002 0.00000 0.00026 0.00026 1.29621 A10 1.95858 0.00001 0.00000 0.00003 0.00003 1.95861 A11 2.09407 -0.00001 0.00000 -0.00006 -0.00006 2.09401 A12 2.17279 0.00000 0.00000 0.00007 0.00007 2.17285 A13 2.23440 0.00000 0.00000 -0.00017 -0.00017 2.23423 A14 1.91437 -0.00001 0.00000 0.00011 0.00011 1.91448 A15 2.13189 0.00001 0.00000 0.00007 0.00007 2.13196 A16 2.23138 0.00000 0.00000 -0.00005 -0.00005 2.23132 A17 1.92720 0.00001 0.00000 0.00011 0.00011 1.92731 A18 2.12459 0.00000 0.00000 -0.00006 -0.00006 2.12453 A19 2.02919 -0.00004 0.00000 -0.00015 -0.00015 2.02904 A20 2.03280 -0.00002 0.00000 0.00001 0.00001 2.03281 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91704 A22 1.90696 0.00000 0.00000 0.00006 0.00006 1.90702 A23 1.79069 -0.00001 0.00000 -0.00009 -0.00009 1.79060 A24 1.92963 0.00000 0.00000 -0.00003 -0.00003 1.92960 A25 1.95614 0.00000 0.00000 0.00001 0.00001 1.95615 A26 1.95817 0.00001 0.00000 0.00005 0.00005 1.95821 A27 1.79309 0.00000 0.00000 0.00010 0.00010 1.79319 A28 1.88487 -0.00001 0.00000 -0.00032 -0.00032 1.88455 A29 1.93184 0.00000 0.00000 0.00016 0.00016 1.93200 A30 1.95517 0.00000 0.00000 0.00001 0.00001 1.95518 A31 1.95530 0.00000 0.00000 -0.00003 -0.00003 1.95527 A32 1.93747 0.00000 0.00000 0.00007 0.00007 1.93754 A33 2.20623 0.00000 0.00000 -0.00002 -0.00002 2.20621 A34 1.80205 -0.00001 0.00000 -0.00017 -0.00017 1.80187 A35 2.26972 0.00001 0.00000 0.00016 0.00016 2.26987 A36 1.80803 -0.00001 0.00000 -0.00021 -0.00021 1.80782 A37 2.20128 0.00001 0.00000 0.00014 0.00014 2.20142 A38 2.26733 0.00000 0.00000 0.00006 0.00006 2.26739 D1 -0.07779 0.00000 0.00000 -0.00027 -0.00027 -0.07807 D2 -2.14669 0.00000 0.00000 -0.00012 -0.00012 -2.14680 D3 1.94456 0.00000 0.00000 -0.00019 -0.00019 1.94437 D4 1.92283 0.00000 0.00000 -0.00022 -0.00022 1.92262 D5 -0.14606 0.00000 0.00000 -0.00006 -0.00006 -0.14612 D6 -2.33800 0.00000 0.00000 -0.00013 -0.00013 -2.33813 D7 -2.26697 0.00000 0.00000 0.00004 0.00004 -2.26693 D8 1.94732 0.00000 0.00000 0.00020 0.00020 1.94752 D9 -0.24462 0.00000 0.00000 0.00013 0.00013 -0.24449 D10 -1.85316 0.00001 0.00000 0.00186 0.00186 -1.85130 D11 1.29510 0.00001 0.00000 0.00189 0.00189 1.29700 D12 -0.05334 0.00000 0.00000 0.00188 0.00188 -0.05147 D13 3.09492 0.00000 0.00000 0.00191 0.00191 3.09682 D14 2.70353 0.00000 0.00000 0.00145 0.00145 2.70498 D15 -0.43140 0.00000 0.00000 0.00148 0.00148 -0.42991 D16 -2.79277 0.00001 0.00000 0.00022 0.00022 -2.79255 D17 0.24817 0.00000 0.00000 -0.00010 -0.00010 0.24807 D18 2.21311 0.00001 0.00000 0.00002 0.00002 2.21313 D19 -1.02914 0.00001 0.00000 -0.00029 -0.00029 -1.02943 D20 -0.50434 0.00001 0.00000 0.00041 0.00041 -0.50393 D21 2.53660 0.00001 0.00000 0.00009 0.00009 2.53669 D22 1.49697 0.00000 0.00000 0.00133 0.00133 1.49830 D23 -1.72051 0.00000 0.00000 0.00149 0.00149 -1.71902 D24 -0.75352 0.00000 0.00000 0.00165 0.00165 -0.75187 D25 2.31218 0.00001 0.00000 0.00181 0.00181 2.31399 D26 2.74901 0.00000 0.00000 0.00154 0.00154 2.75054 D27 -0.46847 0.00001 0.00000 0.00170 0.00170 -0.46678 D28 0.24850 0.00000 0.00000 -0.00010 -0.00010 0.24840 D29 -2.78011 0.00000 0.00000 0.00004 0.00004 -2.78007 D30 2.37149 0.00001 0.00000 -0.00024 -0.00024 2.37126 D31 -0.65712 0.00001 0.00000 -0.00010 -0.00010 -0.65722 D32 -1.15712 0.00002 0.00000 -0.00010 -0.00010 -1.15722 D33 2.09744 0.00002 0.00000 0.00004 0.00004 2.09748 D34 3.09965 -0.00001 0.00000 -0.00079 -0.00079 3.09886 D35 -0.11254 -0.00001 0.00000 -0.00066 -0.00066 -0.11320 D36 -3.13483 0.00001 0.00000 0.00003 0.00003 -3.13479 D37 0.01296 0.00001 0.00000 0.00006 0.00006 0.01302 D38 -0.99908 0.00000 0.00000 -0.00072 -0.00072 -0.99979 D39 1.12038 0.00000 0.00000 -0.00071 -0.00071 1.11967 D40 -3.08207 0.00000 0.00000 -0.00068 -0.00068 -3.08275 D41 2.82164 0.00000 0.00000 -0.00341 -0.00341 2.81823 D42 -1.39280 0.00000 0.00000 -0.00348 -0.00348 -1.39628 D43 0.73139 0.00000 0.00000 -0.00351 -0.00351 0.72789 D44 -0.36954 0.00001 0.00000 0.00028 0.00028 -0.36925 D45 2.65306 0.00000 0.00000 0.00014 0.00014 2.65321 D46 2.66622 0.00000 0.00000 -0.00007 -0.00007 2.66615 D47 -0.59436 0.00000 0.00000 -0.00021 -0.00021 -0.59457 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005724 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-5.803068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952977 -0.708021 0.211348 2 6 0 1.022385 -0.974410 -0.481937 3 1 0 -0.598790 -1.238280 1.104975 4 1 0 1.838130 -1.416293 0.101456 5 6 0 1.191827 0.487123 -0.665135 6 6 0 -1.740911 0.499457 0.565660 7 8 0 1.535335 1.306238 0.156559 8 8 0 -2.045815 0.888575 1.668365 9 8 0 -2.123656 1.176006 -0.573831 10 8 0 0.988154 0.815955 -1.987498 11 6 0 -2.898028 2.389182 -0.371715 12 1 0 -3.802191 2.161560 0.202140 13 1 0 -2.283434 3.126488 0.155432 14 1 0 -3.127922 2.698957 -1.395920 15 6 0 1.064837 2.228404 -2.323274 16 1 0 1.216309 2.211004 -3.407256 17 1 0 0.112302 2.692974 -2.049326 18 1 0 1.900134 2.706232 -1.799191 19 6 0 -1.079779 -1.353812 -1.048632 20 1 0 -1.958926 -1.375211 -1.670328 21 6 0 0.208536 -1.801765 -1.307410 22 1 0 0.542951 -2.642619 -1.888242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110370 0.000000 3 H 1.097813 2.283884 0.000000 4 H 2.881667 1.095923 2.641461 0.000000 5 C 2.607062 1.482683 3.052313 2.151363 0.000000 6 C 1.484715 3.302355 2.148262 4.085966 3.180559 7 O 3.201865 2.423252 3.453774 2.739872 1.210012 8 O 2.422047 4.184300 2.633401 4.780444 4.011073 9 O 2.352988 3.811864 3.312458 4.782444 3.387524 10 O 3.305362 2.339507 4.037532 3.173188 1.377773 11 C 3.703491 5.166772 4.541540 6.093991 4.520048 12 H 4.043834 5.794722 4.757709 6.680149 5.338175 13 H 4.059150 5.305850 4.773977 6.134090 4.440385 14 H 4.349850 5.617298 5.305923 6.621110 4.907799 15 C 4.372467 3.694636 5.151547 4.445348 2.407823 16 H 5.130380 4.329198 5.962581 5.084782 3.239073 17 H 4.220454 4.090802 5.090189 4.948780 2.819067 18 H 4.882584 4.006585 5.498906 4.539991 2.590797 19 C 1.421504 2.210019 2.209687 3.137004 2.948950 20 H 2.235571 3.234367 3.093707 4.190291 3.795516 21 C 2.202729 1.424174 2.605550 2.188394 2.572622 22 H 3.223158 2.233937 3.497869 2.672127 3.422326 6 7 8 9 10 6 C 0.000000 7 O 3.398830 0.000000 8 O 1.208444 3.909557 0.000000 9 O 1.379367 3.733449 2.261884 0.000000 10 O 3.750544 2.266444 4.751376 3.436779 0.000000 11 C 2.405962 4.594187 2.672080 1.453375 4.493129 12 H 2.672753 5.405815 2.618236 2.095454 5.436228 13 H 2.713653 4.230403 2.711767 2.088477 4.542466 14 H 3.257207 5.108407 3.719983 2.000940 4.564838 15 C 4.382627 2.687253 5.234928 3.786103 1.453835 16 H 5.240096 3.690685 6.176746 4.500543 2.003479 17 H 3.883821 2.968836 4.662033 3.078601 2.072231 18 H 4.870275 2.432698 5.558626 4.475933 2.107205 19 C 2.545121 3.920099 3.652889 2.777606 3.140972 20 H 2.926013 4.768390 4.034742 2.781752 3.686066 21 C 3.550261 3.682836 4.601659 3.852840 2.814744 22 H 4.594595 4.556261 5.640966 4.839459 3.488523 11 12 13 14 15 11 C 0.000000 12 H 1.094820 0.000000 13 H 1.095094 1.799970 0.000000 14 H 1.094444 1.815828 1.817316 0.000000 15 C 4.420264 5.483625 4.261626 4.319796 0.000000 16 H 5.116056 6.181871 5.077308 4.812059 1.094652 17 H 3.459589 4.546950 3.284577 3.305454 1.094622 18 H 5.016031 6.067825 4.636745 5.044207 1.095766 19 C 4.215952 4.618853 4.792875 4.554167 4.365359 20 H 4.091327 4.405963 4.868675 4.247433 4.749265 21 C 5.300028 5.837175 5.712924 5.603238 4.243523 22 H 6.281657 6.806621 6.741488 6.500009 4.918179 16 17 18 19 20 16 H 0.000000 17 H 1.815241 0.000000 18 H 1.816243 1.805294 0.000000 19 C 4.852118 4.335773 5.091874 0.000000 20 H 5.095093 4.580802 5.618462 1.076970 0.000000 21 C 4.639749 4.556575 4.839978 1.388302 2.238648 22 H 5.130153 5.355368 5.519066 2.235893 2.813040 21 22 21 C 0.000000 22 H 1.075284 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.437019 1.466178 0.148909 2 6 0 -1.642308 1.216758 0.409396 3 1 0 0.346830 2.188641 0.970557 4 1 0 -2.238029 1.693661 1.195989 5 6 0 -1.473916 -0.238481 0.638029 6 6 0 1.592232 0.554163 0.344073 7 8 0 -1.223157 -0.805417 1.677179 8 8 0 2.408825 0.572097 1.234686 9 8 0 1.647086 -0.377434 -0.671689 10 8 0 -1.742582 -0.925409 -0.525675 11 6 0 2.730419 -1.343647 -0.600120 12 1 0 3.692460 -0.821799 -0.572105 13 1 0 2.603097 -1.963675 0.293516 14 1 0 2.600157 -1.917027 -1.523199 15 6 0 -1.567875 -2.368038 -0.481689 16 1 0 -2.143332 -2.707483 -1.348805 17 1 0 -0.499769 -2.582399 -0.588441 18 1 0 -1.958836 -2.777024 0.456705 19 6 0 -0.134181 1.703740 -1.130923 20 1 0 0.377670 1.659847 -2.077467 21 6 0 -1.485406 1.858466 -0.852295 22 1 0 -2.237537 2.421739 -1.375036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884412 0.8064605 0.6451816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8601424033 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000248 -0.000676 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148448331011 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9963 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 0.000040895 -0.000028421 -0.000031871 2 6 -0.000043137 0.000007054 0.000028731 3 1 -0.000016039 -0.000006355 0.000006291 4 1 0.000000747 -0.000001507 -0.000003653 5 6 0.000001520 -0.000011125 -0.000020337 6 6 0.000006596 0.000013508 0.000007615 7 8 -0.000000903 0.000003037 0.000003092 8 8 0.000001827 -0.000003077 -0.000006076 9 8 -0.000003244 -0.000003051 -0.000003673 10 8 0.000002059 0.000004604 0.000003107 11 6 0.000001442 0.000001110 0.000001813 12 1 0.000001325 -0.000000028 -0.000000193 13 1 -0.000000443 0.000000173 0.000001007 14 1 0.000000080 -0.000000944 -0.000000294 15 6 -0.000000177 -0.000001472 -0.000002999 16 1 -0.000000003 0.000002269 -0.000000783 17 1 -0.000001535 -0.000001867 0.000001237 18 1 0.000000863 -0.000000786 -0.000001088 19 6 0.000044687 -0.000008417 0.000009826 20 1 -0.000001750 -0.000002467 0.000000684 21 6 -0.000035528 0.000038005 0.000006263 22 1 0.000000716 -0.000000244 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044687 RMS 0.000013765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045142 RMS 0.000007133 Search for a saddle point. Step number 60 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07282 0.00014 0.00052 0.00085 0.00308 Eigenvalues --- 0.00936 0.01200 0.01351 0.01548 0.01650 Eigenvalues --- 0.02168 0.02692 0.02910 0.03618 0.03699 Eigenvalues --- 0.03852 0.04340 0.04749 0.05776 0.06008 Eigenvalues --- 0.06020 0.06044 0.06054 0.08279 0.08362 Eigenvalues --- 0.08464 0.11281 0.11408 0.12553 0.13272 Eigenvalues --- 0.13844 0.14483 0.14555 0.14949 0.15363 Eigenvalues --- 0.16244 0.17093 0.21433 0.21722 0.24363 Eigenvalues --- 0.24441 0.25922 0.26064 0.26296 0.26396 Eigenvalues --- 0.26884 0.27314 0.27689 0.27709 0.31554 Eigenvalues --- 0.33661 0.36221 0.37224 0.38686 0.41462 Eigenvalues --- 0.50342 0.50762 0.62224 0.92014 0.92377 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.63866 0.29280 0.25099 0.24502 0.20034 D30 A7 A3 D44 D22 1 0.16910 0.15570 -0.13344 -0.13329 0.12918 RFO step: Lambda0=1.934108879D-08 Lambda=-3.46773066D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051100 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98802 -0.00004 0.00000 0.00019 0.00019 3.98821 R2 2.07457 0.00000 0.00000 0.00001 0.00001 2.07457 R3 2.80570 0.00000 0.00000 0.00001 0.00001 2.80571 R4 2.68625 -0.00002 0.00000 -0.00005 -0.00005 2.68620 R5 2.07100 0.00000 0.00000 -0.00001 -0.00001 2.07099 R6 2.80186 0.00000 0.00000 0.00001 0.00001 2.80187 R7 2.69130 -0.00001 0.00000 -0.00006 -0.00006 2.69124 R8 2.28659 0.00000 0.00000 0.00000 0.00000 2.28659 R9 2.60361 0.00000 0.00000 0.00001 0.00001 2.60363 R10 2.28363 -0.00001 0.00000 -0.00001 -0.00001 2.28362 R11 2.60663 0.00000 0.00000 0.00002 0.00002 2.60665 R12 2.74648 0.00000 0.00000 0.00000 0.00000 2.74648 R13 2.74735 0.00000 0.00000 -0.00001 -0.00001 2.74734 R14 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R15 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R16 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R17 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R18 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R19 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R20 2.03518 0.00000 0.00000 0.00002 0.00002 2.03519 R21 2.62351 -0.00005 0.00000 0.00000 0.00000 2.62351 R22 2.03199 0.00000 0.00000 0.00001 0.00001 2.03200 A1 1.47510 0.00001 0.00000 0.00011 0.00011 1.47521 A2 2.31556 -0.00001 0.00000 -0.00020 -0.00020 2.31537 A3 1.30256 0.00000 0.00000 -0.00004 -0.00004 1.30251 A4 1.94957 0.00000 0.00000 -0.00005 -0.00005 1.94952 A5 2.13041 0.00000 0.00000 0.00002 0.00002 2.13043 A6 2.13371 0.00000 0.00000 0.00008 0.00008 2.13380 A7 2.18065 0.00000 0.00000 0.00019 0.00019 2.18084 A8 1.59393 0.00001 0.00000 -0.00004 -0.00004 1.59389 A9 1.29621 -0.00001 0.00000 -0.00007 -0.00007 1.29614 A10 1.95861 0.00000 0.00000 0.00001 0.00001 1.95862 A11 2.09401 0.00000 0.00000 0.00006 0.00006 2.09407 A12 2.17285 -0.00001 0.00000 -0.00011 -0.00011 2.17274 A13 2.23423 0.00000 0.00000 0.00003 0.00003 2.23427 A14 1.91448 0.00000 0.00000 -0.00001 -0.00001 1.91447 A15 2.13196 0.00000 0.00000 -0.00002 -0.00002 2.13193 A16 2.23132 0.00000 0.00000 0.00001 0.00001 2.23133 A17 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A18 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A19 2.02904 -0.00001 0.00000 -0.00001 -0.00001 2.02903 A20 2.03281 0.00001 0.00000 0.00002 0.00002 2.03283 A21 1.91704 0.00000 0.00000 -0.00001 -0.00001 1.91703 A22 1.90702 0.00000 0.00000 0.00001 0.00001 1.90703 A23 1.79060 0.00000 0.00000 0.00001 0.00001 1.79061 A24 1.92960 0.00000 0.00000 -0.00001 -0.00001 1.92959 A25 1.95615 0.00000 0.00000 0.00000 0.00000 1.95615 A26 1.95821 0.00000 0.00000 0.00001 0.00001 1.95822 A27 1.79319 0.00000 0.00000 0.00001 0.00001 1.79320 A28 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88454 A29 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A30 1.95518 0.00000 0.00000 0.00000 0.00000 1.95518 A31 1.95527 0.00000 0.00000 -0.00001 -0.00001 1.95525 A32 1.93754 0.00000 0.00000 0.00001 0.00001 1.93755 A33 2.20621 0.00000 0.00000 0.00001 0.00001 2.20623 A34 1.80187 0.00000 0.00000 -0.00001 -0.00001 1.80187 A35 2.26987 0.00000 0.00000 -0.00001 -0.00001 2.26987 A36 1.80782 0.00000 0.00000 0.00004 0.00004 1.80786 A37 2.20142 0.00000 0.00000 -0.00001 -0.00001 2.20141 A38 2.26739 0.00000 0.00000 -0.00004 -0.00004 2.26735 D1 -0.07807 0.00000 0.00000 -0.00016 -0.00016 -0.07822 D2 -2.14680 -0.00001 0.00000 -0.00021 -0.00021 -2.14702 D3 1.94437 0.00000 0.00000 -0.00013 -0.00013 1.94425 D4 1.92262 0.00000 0.00000 -0.00019 -0.00019 1.92243 D5 -0.14612 -0.00001 0.00000 -0.00024 -0.00024 -0.14636 D6 -2.33813 0.00000 0.00000 -0.00015 -0.00015 -2.33828 D7 -2.26693 0.00000 0.00000 -0.00015 -0.00015 -2.26708 D8 1.94752 -0.00001 0.00000 -0.00021 -0.00021 1.94731 D9 -0.24449 0.00000 0.00000 -0.00012 -0.00012 -0.24461 D10 -1.85130 0.00000 0.00000 0.00128 0.00128 -1.85002 D11 1.29700 0.00000 0.00000 0.00126 0.00126 1.29826 D12 -0.05147 0.00000 0.00000 0.00127 0.00127 -0.05020 D13 3.09682 0.00000 0.00000 0.00125 0.00125 3.09807 D14 2.70498 0.00000 0.00000 0.00141 0.00141 2.70639 D15 -0.42991 0.00000 0.00000 0.00139 0.00139 -0.42852 D16 -2.79255 0.00000 0.00000 0.00012 0.00012 -2.79244 D17 0.24807 0.00000 0.00000 0.00011 0.00011 0.24818 D18 2.21313 -0.00001 0.00000 0.00002 0.00002 2.21315 D19 -1.02943 -0.00001 0.00000 0.00001 0.00001 -1.02942 D20 -0.50393 -0.00001 0.00000 -0.00013 -0.00013 -0.50406 D21 2.53669 -0.00001 0.00000 -0.00014 -0.00014 2.53655 D22 1.49830 0.00000 0.00000 0.00002 0.00002 1.49831 D23 -1.71902 0.00000 0.00000 0.00005 0.00005 -1.71898 D24 -0.75187 0.00000 0.00000 -0.00018 -0.00018 -0.75205 D25 2.31399 0.00000 0.00000 -0.00015 -0.00015 2.31384 D26 2.75054 0.00000 0.00000 -0.00008 -0.00008 2.75047 D27 -0.46678 0.00000 0.00000 -0.00005 -0.00005 -0.46682 D28 0.24840 0.00000 0.00000 0.00012 0.00012 0.24852 D29 -2.78007 0.00000 0.00000 0.00017 0.00017 -2.77990 D30 2.37126 0.00000 0.00000 0.00030 0.00030 2.37156 D31 -0.65722 0.00000 0.00000 0.00036 0.00036 -0.65686 D32 -1.15722 -0.00001 0.00000 0.00018 0.00018 -1.15704 D33 2.09748 0.00000 0.00000 0.00024 0.00024 2.09772 D34 3.09886 0.00000 0.00000 0.00000 0.00000 3.09886 D35 -0.11320 0.00000 0.00000 0.00003 0.00003 -0.11317 D36 -3.13479 0.00000 0.00000 0.00005 0.00005 -3.13475 D37 0.01302 0.00000 0.00000 0.00003 0.00003 0.01304 D38 -0.99979 0.00000 0.00000 -0.00021 -0.00021 -1.00000 D39 1.11967 0.00000 0.00000 -0.00022 -0.00022 1.11945 D40 -3.08275 0.00000 0.00000 -0.00020 -0.00020 -3.08295 D41 2.81823 0.00000 0.00000 0.00004 0.00004 2.81828 D42 -1.39628 0.00000 0.00000 0.00005 0.00005 -1.39623 D43 0.72789 0.00000 0.00000 0.00005 0.00005 0.72794 D44 -0.36925 0.00000 0.00000 -0.00020 -0.00020 -0.36945 D45 2.65321 0.00000 0.00000 -0.00025 -0.00025 2.65295 D46 2.66615 0.00000 0.00000 -0.00020 -0.00020 2.66596 D47 -0.59457 0.00000 0.00000 -0.00026 -0.00026 -0.59483 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-7.667996D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953083 -0.707991 0.211222 2 6 0 1.022442 -0.974506 -0.481855 3 1 0 -0.599205 -1.238465 1.104849 4 1 0 1.838203 -1.416452 0.101457 5 6 0 1.191927 0.487030 -0.665015 6 6 0 -1.740678 0.499686 0.565621 7 8 0 1.535362 1.306155 0.156698 8 8 0 -2.044583 0.889383 1.668390 9 8 0 -2.124418 1.175670 -0.573884 10 8 0 0.988352 0.815881 -1.987396 11 6 0 -2.898533 2.388995 -0.371683 12 1 0 -3.802287 2.161671 0.202934 13 1 0 -2.283495 3.126460 0.154726 14 1 0 -3.129168 2.698383 -1.395838 15 6 0 1.065081 2.228320 -2.323182 16 1 0 1.216580 2.210921 -3.407161 17 1 0 0.112547 2.692909 -2.049256 18 1 0 1.900381 2.706133 -1.799089 19 6 0 -1.079717 -1.353513 -1.048881 20 1 0 -1.958722 -1.374622 -1.670804 21 6 0 0.208570 -1.801677 -1.307433 22 1 0 0.542913 -2.642628 -1.888180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110470 0.000000 3 H 1.097817 2.284085 0.000000 4 H 2.881882 1.095918 2.641862 0.000000 5 C 2.607093 1.482687 3.052524 2.151371 0.000000 6 C 1.484718 3.302314 2.148231 4.086003 3.180376 7 O 3.201892 2.423273 3.454049 2.739955 1.210011 8 O 2.422048 4.183812 2.633331 4.779977 4.010195 9 O 2.352998 3.812408 3.312472 4.783048 3.388314 10 O 3.305341 2.339509 4.037655 3.173148 1.377780 11 C 3.703496 5.167139 4.541533 6.094421 4.520551 12 H 4.043884 5.795046 4.757532 6.680449 5.338533 13 H 4.059089 5.305881 4.774111 6.134271 4.440397 14 H 4.349870 5.617948 5.305932 6.621823 4.908772 15 C 4.372427 3.694645 5.151684 4.445330 2.407841 16 H 5.130320 4.329209 5.962682 5.084747 3.239100 17 H 4.220361 4.090793 5.090252 4.948768 2.819057 18 H 4.882607 4.006618 5.499149 4.540006 2.590840 19 C 1.421476 2.210030 2.209679 3.137116 2.948782 20 H 2.235560 3.234351 3.093716 4.190382 3.795253 21 C 2.202703 1.424140 2.605535 2.188395 2.572522 22 H 3.223090 2.233903 3.497761 2.672066 3.422296 6 7 8 9 10 6 C 0.000000 7 O 3.398536 0.000000 8 O 1.208438 3.908314 0.000000 9 O 1.379377 3.734269 2.261886 0.000000 10 O 3.750398 2.266436 4.750671 3.437558 0.000000 11 C 2.405963 4.594688 2.672071 1.453374 4.493673 12 H 2.672821 5.405973 2.618359 2.095444 5.436812 13 H 2.713563 4.230506 2.711599 2.088482 4.542296 14 H 3.257222 5.109453 3.719987 2.000946 4.565931 15 C 4.382424 2.687259 5.234063 3.786954 1.453831 16 H 5.239913 3.690707 6.175991 4.501274 2.003486 17 H 3.883587 2.968791 4.661202 3.079407 2.072220 18 H 4.870069 2.432752 5.557583 4.476880 2.107204 19 C 2.545159 3.919935 3.653097 2.777371 3.140699 20 H 2.926118 4.768118 4.035258 2.781129 3.685618 21 C 3.550235 3.682754 4.601524 3.852989 2.814609 22 H 4.594568 4.556245 5.640871 4.839569 3.488487 11 12 13 14 15 11 C 0.000000 12 H 1.094820 0.000000 13 H 1.095095 1.799964 0.000000 14 H 1.094444 1.815825 1.817323 0.000000 15 C 4.420905 5.484248 4.261414 4.321186 0.000000 16 H 5.116639 6.182575 5.076985 4.813374 1.094653 17 H 3.460234 4.547581 3.284284 3.306917 1.094623 18 H 5.016737 6.068357 4.636689 5.045695 1.095767 19 C 4.215810 4.619085 4.792485 4.553953 4.365035 20 H 4.090938 4.406245 4.868036 4.246753 4.748702 21 C 5.300137 5.837492 5.712690 5.603468 4.243376 22 H 6.281763 6.806968 6.741248 6.500229 4.918132 16 17 18 19 20 16 H 0.000000 17 H 1.815243 0.000000 18 H 1.816236 1.805300 0.000000 19 C 4.851768 4.335409 5.091613 0.000000 20 H 5.094467 4.580195 5.617979 1.076979 0.000000 21 C 4.639600 4.556405 4.839866 1.388302 2.238653 22 H 5.130114 5.355288 5.519049 2.235882 2.813053 21 22 21 C 0.000000 22 H 1.075291 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.436808 1.466239 0.148865 2 6 0 -1.642582 1.216551 0.409387 3 1 0 0.346623 2.188866 0.970374 4 1 0 -2.238526 1.693307 1.195893 5 6 0 -1.473946 -0.238672 0.637973 6 6 0 1.591976 0.554225 0.344326 7 8 0 -1.223089 -0.805632 1.677085 8 8 0 2.407798 0.571579 1.235649 9 8 0 1.647811 -0.376611 -0.672094 10 8 0 -1.742470 -0.925598 -0.525773 11 6 0 2.731176 -1.342769 -0.600288 12 1 0 3.693142 -0.820840 -0.571245 13 1 0 2.603257 -1.963332 0.292892 14 1 0 2.601667 -1.915615 -1.523804 15 6 0 -1.567530 -2.368198 -0.481876 16 1 0 -2.142871 -2.707689 -1.349051 17 1 0 -0.499378 -2.582365 -0.588569 18 1 0 -1.958493 -2.777317 0.456461 19 6 0 -0.134455 1.703473 -1.130968 20 1 0 0.377344 1.659392 -2.077541 21 6 0 -1.485674 1.858186 -0.852303 22 1 0 -2.237801 2.421480 -1.375041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884703 0.8063819 0.6452237 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8592035576 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000054 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148448336664 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9963 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 0.000018762 -0.000009480 -0.000020708 2 6 -0.000023862 0.000003271 0.000012223 3 1 -0.000003661 -0.000003804 -0.000001527 4 1 -0.000001182 -0.000001961 -0.000000467 5 6 0.000001251 -0.000002114 -0.000006979 6 6 0.000002025 0.000003148 -0.000001807 7 8 0.000000420 0.000000401 0.000000464 8 8 -0.000000615 -0.000000811 -0.000000980 9 8 -0.000000787 -0.000001212 -0.000002389 10 8 0.000001350 -0.000000280 0.000001214 11 6 0.000000787 0.000000350 0.000002987 12 1 0.000001056 -0.000000228 -0.000000258 13 1 -0.000000803 0.000000336 0.000000183 14 1 0.000000859 -0.000001141 -0.000000343 15 6 -0.000000510 -0.000000172 -0.000000381 16 1 -0.000000470 0.000001030 -0.000000385 17 1 -0.000000115 -0.000000295 0.000000312 18 1 0.000000152 -0.000001076 -0.000000479 19 6 0.000016745 -0.000004573 0.000016471 20 1 0.000000259 0.000000411 0.000001632 21 6 -0.000012224 0.000017628 0.000000974 22 1 0.000000564 0.000000574 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023862 RMS 0.000006486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021047 RMS 0.000003606 Search for a saddle point. Step number 61 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07213 0.00001 0.00061 0.00083 0.00305 Eigenvalues --- 0.00894 0.01197 0.01319 0.01538 0.01641 Eigenvalues --- 0.02156 0.02681 0.02886 0.03617 0.03698 Eigenvalues --- 0.03854 0.04343 0.04757 0.05784 0.06008 Eigenvalues --- 0.06020 0.06044 0.06054 0.08277 0.08362 Eigenvalues --- 0.08462 0.11280 0.11408 0.12552 0.13272 Eigenvalues --- 0.13849 0.14490 0.14550 0.14950 0.15363 Eigenvalues --- 0.16246 0.17093 0.21429 0.21723 0.24363 Eigenvalues --- 0.24448 0.25922 0.26064 0.26297 0.26396 Eigenvalues --- 0.26895 0.27316 0.27689 0.27709 0.31615 Eigenvalues --- 0.33686 0.36233 0.37237 0.38711 0.41553 Eigenvalues --- 0.50344 0.50766 0.62239 0.92012 0.92378 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64034 0.29383 0.25267 0.24143 0.19866 D30 A7 A3 D44 D22 1 0.16545 0.15401 -0.13387 -0.13170 0.12899 RFO step: Lambda0=4.896586199D-09 Lambda=-1.75651796D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00548091 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98821 -0.00002 0.00000 0.00014 0.00014 3.98835 R2 2.07457 0.00000 0.00000 0.00002 0.00002 2.07459 R3 2.80571 0.00000 0.00000 -0.00011 -0.00011 2.80560 R4 2.68620 -0.00002 0.00000 -0.00020 -0.00020 2.68600 R5 2.07099 0.00000 0.00000 0.00003 0.00003 2.07101 R6 2.80187 0.00000 0.00000 0.00000 0.00000 2.80187 R7 2.69124 -0.00001 0.00000 0.00002 0.00002 2.69126 R8 2.28659 0.00000 0.00000 -0.00002 -0.00002 2.28657 R9 2.60363 0.00000 0.00000 0.00004 0.00004 2.60367 R10 2.28362 0.00000 0.00000 0.00000 0.00000 2.28362 R11 2.60665 0.00000 0.00000 0.00007 0.00007 2.60672 R12 2.74648 0.00000 0.00000 -0.00001 -0.00001 2.74647 R13 2.74734 0.00000 0.00000 -0.00001 -0.00001 2.74733 R14 2.06891 0.00000 0.00000 -0.00011 -0.00011 2.06880 R15 2.06943 0.00000 0.00000 0.00008 0.00008 2.06951 R16 2.06820 0.00000 0.00000 0.00001 0.00001 2.06821 R17 2.06859 0.00000 0.00000 0.00001 0.00001 2.06860 R18 2.06854 0.00000 0.00000 -0.00002 -0.00002 2.06852 R19 2.07070 0.00000 0.00000 -0.00004 -0.00004 2.07066 R20 2.03519 0.00000 0.00000 0.00002 0.00002 2.03521 R21 2.62351 -0.00002 0.00000 0.00003 0.00003 2.62354 R22 2.03200 0.00000 0.00000 0.00001 0.00001 2.03201 A1 1.47521 0.00000 0.00000 -0.00039 -0.00039 1.47483 A2 2.31537 0.00000 0.00000 0.00022 0.00022 2.31559 A3 1.30251 0.00000 0.00000 0.00002 0.00002 1.30254 A4 1.94952 0.00000 0.00000 0.00013 0.00013 1.94966 A5 2.13043 0.00000 0.00000 -0.00021 -0.00021 2.13022 A6 2.13380 0.00000 0.00000 0.00009 0.00009 2.13389 A7 2.18084 0.00000 0.00000 0.00010 0.00010 2.18094 A8 1.59389 0.00000 0.00000 -0.00001 -0.00001 1.59387 A9 1.29614 0.00000 0.00000 -0.00004 -0.00004 1.29609 A10 1.95862 0.00000 0.00000 0.00008 0.00008 1.95870 A11 2.09407 0.00000 0.00000 -0.00011 -0.00011 2.09395 A12 2.17274 0.00000 0.00000 0.00002 0.00002 2.17276 A13 2.23427 0.00000 0.00000 0.00003 0.00003 2.23429 A14 1.91447 0.00000 0.00000 0.00002 0.00002 1.91450 A15 2.13193 0.00000 0.00000 -0.00005 -0.00005 2.13189 A16 2.23133 0.00000 0.00000 0.00006 0.00006 2.23138 A17 1.92731 0.00000 0.00000 0.00003 0.00003 1.92734 A18 2.12453 0.00000 0.00000 -0.00008 -0.00008 2.12445 A19 2.02903 0.00000 0.00000 -0.00007 -0.00007 2.02897 A20 2.03283 0.00000 0.00000 -0.00016 -0.00016 2.03267 A21 1.91703 0.00000 0.00000 -0.00099 -0.00099 1.91604 A22 1.90703 0.00000 0.00000 0.00108 0.00108 1.90811 A23 1.79061 0.00000 0.00000 -0.00008 -0.00008 1.79054 A24 1.92959 0.00000 0.00000 0.00001 0.00001 1.92961 A25 1.95615 0.00000 0.00000 0.00001 0.00001 1.95616 A26 1.95822 0.00000 0.00000 -0.00003 -0.00003 1.95819 A27 1.79320 0.00000 0.00000 -0.00021 -0.00021 1.79299 A28 1.88454 0.00000 0.00000 0.00044 0.00044 1.88498 A29 1.93200 0.00000 0.00000 -0.00024 -0.00024 1.93176 A30 1.95518 0.00000 0.00000 -0.00003 -0.00003 1.95515 A31 1.95525 0.00000 0.00000 0.00008 0.00008 1.95533 A32 1.93755 0.00000 0.00000 -0.00004 -0.00004 1.93750 A33 2.20623 0.00000 0.00000 -0.00014 -0.00014 2.20609 A34 1.80187 0.00000 0.00000 0.00009 0.00009 1.80196 A35 2.26987 0.00000 0.00000 0.00001 0.00001 2.26988 A36 1.80786 0.00000 0.00000 0.00002 0.00002 1.80789 A37 2.20141 0.00000 0.00000 0.00003 0.00003 2.20143 A38 2.26735 0.00000 0.00000 -0.00006 -0.00006 2.26729 D1 -0.07822 0.00000 0.00000 0.00023 0.00023 -0.07799 D2 -2.14702 0.00000 0.00000 0.00009 0.00009 -2.14692 D3 1.94425 0.00000 0.00000 0.00007 0.00007 1.94431 D4 1.92243 0.00000 0.00000 0.00011 0.00011 1.92254 D5 -0.14636 0.00000 0.00000 -0.00002 -0.00002 -0.14638 D6 -2.33828 0.00000 0.00000 -0.00005 -0.00005 -2.33833 D7 -2.26708 0.00000 0.00000 0.00031 0.00031 -2.26677 D8 1.94731 0.00000 0.00000 0.00017 0.00017 1.94749 D9 -0.24461 0.00000 0.00000 0.00014 0.00014 -0.24446 D10 -1.85002 0.00000 0.00000 0.00554 0.00554 -1.84447 D11 1.29826 0.00000 0.00000 0.00531 0.00531 1.30357 D12 -0.05020 0.00000 0.00000 0.00524 0.00524 -0.04496 D13 3.09807 0.00000 0.00000 0.00502 0.00502 3.10309 D14 2.70639 0.00000 0.00000 0.00524 0.00524 2.71163 D15 -0.42852 0.00000 0.00000 0.00501 0.00501 -0.42351 D16 -2.79244 0.00000 0.00000 0.00020 0.00020 -2.79224 D17 0.24818 0.00000 0.00000 -0.00014 -0.00014 0.24804 D18 2.21315 0.00000 0.00000 0.00057 0.00057 2.21372 D19 -1.02942 0.00000 0.00000 0.00023 0.00023 -1.02919 D20 -0.50406 0.00000 0.00000 0.00049 0.00049 -0.50357 D21 2.53655 0.00000 0.00000 0.00015 0.00015 2.53670 D22 1.49831 0.00000 0.00000 0.00171 0.00171 1.50003 D23 -1.71898 0.00000 0.00000 0.00182 0.00182 -1.71716 D24 -0.75205 0.00000 0.00000 0.00158 0.00158 -0.75048 D25 2.31384 0.00000 0.00000 0.00168 0.00168 2.31552 D26 2.75047 0.00000 0.00000 0.00165 0.00165 2.75211 D27 -0.46682 0.00000 0.00000 0.00175 0.00175 -0.46507 D28 0.24852 0.00000 0.00000 -0.00016 -0.00016 0.24836 D29 -2.77990 0.00000 0.00000 -0.00009 -0.00009 -2.78000 D30 2.37156 0.00000 0.00000 -0.00007 -0.00007 2.37148 D31 -0.65686 0.00000 0.00000 0.00000 0.00000 -0.65687 D32 -1.15704 0.00000 0.00000 -0.00011 -0.00011 -1.15715 D33 2.09772 0.00000 0.00000 -0.00004 -0.00004 2.09768 D34 3.09886 0.00000 0.00000 0.00022 0.00022 3.09908 D35 -0.11317 0.00000 0.00000 0.00032 0.00032 -0.11285 D36 -3.13475 0.00000 0.00000 -0.00135 -0.00135 -3.13610 D37 0.01304 0.00000 0.00000 -0.00157 -0.00157 0.01148 D38 -1.00000 0.00000 0.00000 -0.01659 -0.01659 -1.01659 D39 1.11945 0.00000 0.00000 -0.01652 -0.01652 1.10293 D40 -3.08295 0.00000 0.00000 -0.01611 -0.01611 -3.09905 D41 2.81828 0.00000 0.00000 0.00492 0.00492 2.82320 D42 -1.39623 0.00000 0.00000 0.00498 0.00498 -1.39125 D43 0.72794 0.00000 0.00000 0.00506 0.00506 0.73300 D44 -0.36945 0.00000 0.00000 0.00021 0.00021 -0.36924 D45 2.65295 0.00000 0.00000 0.00014 0.00014 2.65309 D46 2.66596 0.00000 0.00000 -0.00017 -0.00017 2.66579 D47 -0.59483 0.00000 0.00000 -0.00023 -0.00023 -0.59506 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.020294 0.001800 NO RMS Displacement 0.005481 0.001200 NO Predicted change in Energy=-6.334264D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952272 -0.706279 0.211347 2 6 0 1.022945 -0.975086 -0.481943 3 1 0 -0.598451 -1.236926 1.104906 4 1 0 1.838343 -1.417919 0.101232 5 6 0 1.193985 0.486235 -0.665381 6 6 0 -1.738724 0.502085 0.565704 7 8 0 1.539958 1.304916 0.155694 8 8 0 -2.037744 0.895042 1.668651 9 8 0 -2.127793 1.174655 -0.574061 10 8 0 0.988313 0.815433 -1.987374 11 6 0 -2.902953 2.387307 -0.371871 12 1 0 -3.812265 2.156038 0.192195 13 1 0 -2.293505 3.121701 0.165315 14 1 0 -3.123453 2.703084 -1.396313 15 6 0 1.066573 2.227809 -2.323054 16 1 0 1.210724 2.210267 -3.408038 17 1 0 0.117348 2.695263 -2.042628 18 1 0 1.906792 2.702870 -1.804393 19 6 0 -1.079774 -1.352050 -1.048420 20 1 0 -1.958927 -1.372229 -1.670182 21 6 0 0.208021 -1.801535 -1.307225 22 1 0 0.541326 -2.642938 -1.887921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110542 0.000000 3 H 1.097827 2.283763 0.000000 4 H 2.882029 1.095933 2.641607 0.000000 5 C 2.607136 1.482688 3.052216 2.151440 0.000000 6 C 1.484661 3.302486 2.148283 4.086265 3.180661 7 O 3.203000 2.423282 3.454672 2.739678 1.210001 8 O 2.422027 4.182135 2.633374 4.778142 4.007356 9 O 2.353003 3.815366 3.312633 4.786198 3.393592 10 O 3.303914 2.339547 4.036359 3.173750 1.377802 11 C 3.703454 5.170152 4.541658 6.097824 4.526049 12 H 4.046330 5.799797 4.761706 6.686614 5.346607 13 H 4.056409 5.310503 4.770080 6.138764 4.449530 14 H 4.349983 5.617617 5.306168 6.621536 4.908050 15 C 4.371246 3.694609 5.150496 4.445687 2.407737 16 H 5.126864 4.329407 5.960110 5.086513 3.239558 17 H 4.218409 4.089903 5.087381 4.947346 2.817049 18 H 4.884644 4.007171 5.501114 4.540594 2.592087 19 C 1.421369 2.210073 2.209466 3.137108 2.948896 20 H 2.235395 3.234376 3.093592 4.190376 3.795308 21 C 2.202709 1.424152 2.605294 2.188347 2.572544 22 H 3.223105 2.233933 3.497566 2.672013 3.422322 6 7 8 9 10 6 C 0.000000 7 O 3.400354 0.000000 8 O 1.208437 3.906019 0.000000 9 O 1.379416 3.741912 2.261868 0.000000 10 O 3.748750 2.266418 4.746565 3.440438 0.000000 11 C 2.405938 4.603189 2.671923 1.453368 4.496953 12 H 2.678552 5.419597 2.630391 2.094685 5.439971 13 H 2.707486 4.242197 2.698786 2.089288 4.552282 14 H 3.257512 5.109893 3.720456 2.000884 4.562806 15 C 4.380952 2.687010 5.229413 3.791053 1.453827 16 H 5.235242 3.691645 6.168884 4.499957 2.003326 17 H 3.880520 2.964710 4.653903 3.083764 2.072533 18 H 4.873459 2.435320 5.557845 4.486316 2.107013 19 C 2.545080 3.920760 3.653711 2.776256 3.139522 20 H 2.925871 4.768975 4.036648 2.777879 3.684114 21 C 3.550260 3.682965 4.601177 3.853734 2.814246 22 H 4.594569 4.556224 5.640754 4.839880 3.488555 11 12 13 14 15 11 C 0.000000 12 H 1.094762 0.000000 13 H 1.095140 1.799961 0.000000 14 H 1.094449 1.815786 1.817344 0.000000 15 C 4.426024 5.489507 4.275646 4.317528 0.000000 16 H 5.115856 6.180212 5.087158 4.803643 1.094658 17 H 3.465326 4.552697 3.296828 3.304630 1.094614 18 H 5.028453 6.082186 4.658075 5.046770 1.095747 19 C 4.214794 4.616526 4.791737 4.554313 4.364274 20 H 4.087897 4.399088 4.865839 4.247270 4.747648 21 C 5.300890 5.837237 5.715266 5.603414 4.243187 22 H 6.282103 6.805204 6.744116 6.500172 4.918272 16 17 18 19 20 16 H 0.000000 17 H 1.815223 0.000000 18 H 1.816273 1.805248 0.000000 19 C 4.848121 4.336161 5.092489 0.000000 20 H 5.089313 4.581935 5.618560 1.076988 0.000000 21 C 4.638253 4.557438 4.839697 1.388320 2.238683 22 H 5.129566 5.357246 5.518073 2.235870 2.813072 21 22 21 C 0.000000 22 H 1.075294 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.435657 1.465383 0.149981 2 6 0 -1.644148 1.215817 0.407888 3 1 0 0.344069 2.187924 0.971424 4 1 0 -2.241183 1.692711 1.193503 5 6 0 -1.475862 -0.239397 0.636783 6 6 0 1.590687 0.553598 0.346891 7 8 0 -1.227946 -0.806462 1.676532 8 8 0 2.402409 0.567835 1.242002 9 8 0 1.651903 -0.373090 -0.673056 10 8 0 -1.740667 -0.926264 -0.527876 11 6 0 2.736847 -1.337456 -0.601144 12 1 0 3.697846 -0.813356 -0.583678 13 1 0 2.617171 -1.951279 0.297872 14 1 0 2.601392 -1.917831 -1.519095 15 6 0 -1.565716 -2.368837 -0.483310 16 1 0 -2.134017 -2.707814 -1.355323 17 1 0 -0.496779 -2.583149 -0.581405 18 1 0 -1.964319 -2.778303 0.451631 19 6 0 -0.133919 1.702778 -1.130455 20 1 0 0.379169 1.658551 -2.076336 21 6 0 -1.485544 1.857399 -0.853630 22 1 0 -2.236951 2.420671 -1.377433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1886303 0.8055223 0.6452415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8296378078 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000635 -0.000358 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148448200182 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9963 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 -0.000012777 -0.000022072 0.000055744 2 6 0.000010223 -0.000023680 -0.000042737 3 1 -0.000003738 0.000015666 0.000017415 4 1 -0.000001230 0.000009472 -0.000002487 5 6 -0.000008763 -0.000024889 0.000007200 6 6 -0.000000322 0.000015512 0.000003835 7 8 -0.000004669 -0.000005001 -0.000003001 8 8 -0.000003810 -0.000000872 -0.000002918 9 8 0.000008386 0.000002882 -0.000002617 10 8 -0.000002825 0.000013953 0.000002374 11 6 -0.000001233 -0.000002884 0.000007074 12 1 -0.000000066 0.000003261 0.000000446 13 1 0.000000275 -0.000002814 -0.000001699 14 1 0.000001063 -0.000003621 -0.000000062 15 6 0.000002355 -0.000001879 -0.000007612 16 1 0.000002174 0.000004512 -0.000001836 17 1 0.000000376 -0.000000029 -0.000001235 18 1 -0.000000858 0.000000557 0.000000649 19 6 0.000008994 0.000006527 -0.000056398 20 1 -0.000004644 -0.000007226 -0.000007010 21 6 0.000007815 0.000022593 0.000027517 22 1 0.000003275 0.000000034 0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056398 RMS 0.000014197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045468 RMS 0.000008494 Search for a saddle point. Step number 62 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07153 0.00013 0.00046 0.00083 0.00302 Eigenvalues --- 0.00863 0.01187 0.01295 0.01534 0.01633 Eigenvalues --- 0.02151 0.02676 0.02860 0.03617 0.03697 Eigenvalues --- 0.03855 0.04345 0.04758 0.05787 0.06008 Eigenvalues --- 0.06020 0.06044 0.06054 0.08280 0.08363 Eigenvalues --- 0.08462 0.11280 0.11408 0.12552 0.13272 Eigenvalues --- 0.13853 0.14494 0.14548 0.14951 0.15363 Eigenvalues --- 0.16248 0.17093 0.21431 0.21725 0.24363 Eigenvalues --- 0.24457 0.25922 0.26065 0.26298 0.26396 Eigenvalues --- 0.26904 0.27320 0.27689 0.27709 0.31673 Eigenvalues --- 0.33709 0.36245 0.37249 0.38736 0.41643 Eigenvalues --- 0.50347 0.50770 0.62283 0.92012 0.92378 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64019 0.29667 0.25299 0.24069 0.19737 D30 A7 D22 D23 A3 1 0.16388 0.15334 0.14090 0.13447 -0.13406 RFO step: Lambda0=4.432386527D-09 Lambda=-2.81098785D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531332 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98835 0.00002 0.00000 -0.00001 -0.00001 3.98834 R2 2.07459 0.00001 0.00000 -0.00002 -0.00002 2.07457 R3 2.80560 0.00001 0.00000 0.00011 0.00011 2.80572 R4 2.68600 0.00005 0.00000 0.00009 0.00009 2.68609 R5 2.07101 -0.00001 0.00000 -0.00003 -0.00003 2.07099 R6 2.80187 -0.00001 0.00000 -0.00001 -0.00001 2.80187 R7 2.69126 -0.00003 0.00000 -0.00007 -0.00007 2.69118 R8 2.28657 -0.00001 0.00000 0.00002 0.00002 2.28659 R9 2.60367 0.00001 0.00000 -0.00004 -0.00004 2.60363 R10 2.28362 0.00000 0.00000 0.00000 0.00000 2.28362 R11 2.60672 -0.00001 0.00000 -0.00008 -0.00008 2.60664 R12 2.74647 0.00000 0.00000 0.00002 0.00002 2.74648 R13 2.74733 0.00001 0.00000 0.00001 0.00001 2.74734 R14 2.06880 0.00000 0.00000 0.00011 0.00011 2.06891 R15 2.06951 0.00000 0.00000 -0.00009 -0.00009 2.06943 R16 2.06821 0.00000 0.00000 -0.00001 -0.00001 2.06820 R17 2.06860 0.00000 0.00000 -0.00001 -0.00001 2.06860 R18 2.06852 0.00000 0.00000 0.00002 0.00002 2.06854 R19 2.07066 0.00000 0.00000 0.00002 0.00002 2.07068 R20 2.03521 0.00001 0.00000 -0.00001 -0.00001 2.03520 R21 2.62354 0.00000 0.00000 -0.00002 -0.00002 2.62352 R22 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 A1 1.47483 0.00001 0.00000 0.00031 0.00031 1.47514 A2 2.31559 0.00000 0.00000 -0.00016 -0.00016 2.31543 A3 1.30254 -0.00002 0.00000 -0.00004 -0.00004 1.30250 A4 1.94966 -0.00001 0.00000 -0.00011 -0.00011 1.94955 A5 2.13022 0.00001 0.00000 0.00020 0.00020 2.13042 A6 2.13389 0.00001 0.00000 -0.00009 -0.00009 2.13379 A7 2.18094 0.00000 0.00000 0.00002 0.00002 2.18095 A8 1.59387 -0.00001 0.00000 0.00001 0.00001 1.59388 A9 1.29609 0.00001 0.00000 -0.00001 -0.00001 1.29609 A10 1.95870 0.00000 0.00000 -0.00006 -0.00006 1.95865 A11 2.09395 0.00000 0.00000 0.00010 0.00010 2.09406 A12 2.17276 0.00000 0.00000 -0.00006 -0.00006 2.17270 A13 2.23429 -0.00001 0.00000 0.00000 0.00000 2.23429 A14 1.91450 0.00002 0.00000 -0.00004 -0.00004 1.91446 A15 2.13189 -0.00001 0.00000 0.00004 0.00004 2.13193 A16 2.23138 0.00000 0.00000 -0.00006 -0.00006 2.23132 A17 1.92734 0.00000 0.00000 -0.00002 -0.00002 1.92731 A18 2.12445 0.00000 0.00000 0.00008 0.00008 2.12453 A19 2.02897 -0.00001 0.00000 0.00005 0.00005 2.02901 A20 2.03267 0.00001 0.00000 0.00011 0.00011 2.03278 A21 1.91604 0.00001 0.00000 0.00100 0.00100 1.91704 A22 1.90811 0.00000 0.00000 -0.00108 -0.00108 1.90703 A23 1.79054 -0.00001 0.00000 0.00005 0.00005 1.79059 A24 1.92961 0.00000 0.00000 -0.00002 -0.00002 1.92959 A25 1.95616 0.00000 0.00000 0.00000 0.00000 1.95616 A26 1.95819 0.00000 0.00000 0.00004 0.00004 1.95823 A27 1.79299 0.00001 0.00000 0.00016 0.00016 1.79315 A28 1.88498 0.00000 0.00000 -0.00031 -0.00031 1.88467 A29 1.93176 0.00000 0.00000 0.00014 0.00014 1.93190 A30 1.95515 0.00000 0.00000 0.00002 0.00002 1.95517 A31 1.95533 0.00000 0.00000 -0.00006 -0.00006 1.95528 A32 1.93750 0.00000 0.00000 0.00004 0.00004 1.93754 A33 2.20609 0.00001 0.00000 0.00013 0.00013 2.20622 A34 1.80196 -0.00001 0.00000 -0.00006 -0.00006 1.80189 A35 2.26988 0.00000 0.00000 -0.00004 -0.00004 2.26984 A36 1.80789 0.00001 0.00000 0.00001 0.00001 1.80789 A37 2.20143 -0.00001 0.00000 -0.00004 -0.00004 2.20140 A38 2.26729 0.00000 0.00000 0.00003 0.00003 2.26732 D1 -0.07799 0.00000 0.00000 -0.00019 -0.00019 -0.07818 D2 -2.14692 0.00001 0.00000 -0.00012 -0.00012 -2.14705 D3 1.94431 0.00001 0.00000 -0.00006 -0.00006 1.94425 D4 1.92254 -0.00001 0.00000 -0.00009 -0.00009 1.92245 D5 -0.14638 0.00000 0.00000 -0.00003 -0.00003 -0.14641 D6 -2.33833 0.00000 0.00000 0.00004 0.00004 -2.33830 D7 -2.26677 -0.00001 0.00000 -0.00029 -0.00029 -2.26706 D8 1.94749 0.00000 0.00000 -0.00023 -0.00023 1.94726 D9 -0.24446 0.00000 0.00000 -0.00016 -0.00016 -0.24463 D10 -1.84447 -0.00001 0.00000 -0.00617 -0.00617 -1.85065 D11 1.30357 -0.00001 0.00000 -0.00595 -0.00595 1.29762 D12 -0.04496 0.00000 0.00000 -0.00592 -0.00592 -0.05088 D13 3.10309 0.00000 0.00000 -0.00570 -0.00570 3.09739 D14 2.71163 0.00001 0.00000 -0.00589 -0.00589 2.70575 D15 -0.42351 0.00001 0.00000 -0.00567 -0.00567 -0.42917 D16 -2.79224 0.00000 0.00000 -0.00009 -0.00009 -2.79233 D17 0.24804 0.00000 0.00000 0.00016 0.00016 0.24820 D18 2.21372 0.00000 0.00000 -0.00037 -0.00037 2.21335 D19 -1.02919 0.00000 0.00000 -0.00012 -0.00012 -1.02931 D20 -0.50357 -0.00001 0.00000 -0.00032 -0.00032 -0.50389 D21 2.53670 -0.00001 0.00000 -0.00008 -0.00008 2.53663 D22 1.50003 -0.00001 0.00000 -0.00173 -0.00173 1.49830 D23 -1.71716 -0.00001 0.00000 -0.00182 -0.00182 -1.71898 D24 -0.75048 0.00000 0.00000 -0.00173 -0.00173 -0.75221 D25 2.31552 0.00000 0.00000 -0.00183 -0.00183 2.31370 D26 2.75211 0.00000 0.00000 -0.00172 -0.00172 2.75040 D27 -0.46507 0.00000 0.00000 -0.00181 -0.00181 -0.46688 D28 0.24836 0.00001 0.00000 0.00017 0.00017 0.24853 D29 -2.78000 0.00000 0.00000 0.00022 0.00022 -2.77978 D30 2.37148 0.00001 0.00000 0.00019 0.00019 2.37168 D31 -0.65687 0.00000 0.00000 0.00024 0.00024 -0.65663 D32 -1.15715 0.00001 0.00000 0.00014 0.00014 -1.15701 D33 2.09768 0.00000 0.00000 0.00019 0.00019 2.09787 D34 3.09908 0.00001 0.00000 -0.00027 -0.00027 3.09881 D35 -0.11285 0.00000 0.00000 -0.00036 -0.00036 -0.11320 D36 -3.13610 0.00000 0.00000 0.00149 0.00149 -3.13461 D37 0.01148 0.00000 0.00000 0.00170 0.00170 0.01317 D38 -1.01659 0.00000 0.00000 0.01674 0.01674 -0.99985 D39 1.10293 0.00000 0.00000 0.01666 0.01666 1.11959 D40 -3.09905 0.00000 0.00000 0.01625 0.01625 -3.08280 D41 2.82320 0.00000 0.00000 -0.00302 -0.00302 2.82018 D42 -1.39125 0.00000 0.00000 -0.00305 -0.00305 -1.39431 D43 0.73300 0.00000 0.00000 -0.00312 -0.00312 0.72988 D44 -0.36924 -0.00001 0.00000 -0.00025 -0.00025 -0.36949 D45 2.65309 0.00000 0.00000 -0.00030 -0.00030 2.65279 D46 2.66579 0.00000 0.00000 0.00003 0.00003 2.66582 D47 -0.59506 0.00000 0.00000 -0.00003 -0.00003 -0.59509 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.019362 0.001800 NO RMS Displacement 0.005314 0.001200 NO Predicted change in Energy=-1.383328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953175 -0.708101 0.211196 2 6 0 1.022506 -0.974422 -0.481717 3 1 0 -0.599248 -1.238519 1.104837 4 1 0 1.838335 -1.416281 0.101567 5 6 0 1.191821 0.487123 -0.664937 6 6 0 -1.741001 0.499447 0.565532 7 8 0 1.535067 1.306361 0.156743 8 8 0 -2.045578 0.888755 1.668254 9 8 0 -2.124050 1.175825 -0.573967 10 8 0 0.988323 0.815855 -1.987363 11 6 0 -2.898152 2.389163 -0.371780 12 1 0 -3.802164 2.161777 0.202404 13 1 0 -2.283276 3.126448 0.155069 14 1 0 -3.128323 2.698810 -1.395961 15 6 0 1.064851 2.228300 -2.323165 16 1 0 1.214459 2.210898 -3.407407 17 1 0 0.112978 2.693256 -2.047564 18 1 0 1.901238 2.705734 -1.800480 19 6 0 -1.079594 -1.353613 -1.048868 20 1 0 -1.958506 -1.374737 -1.670927 21 6 0 0.208762 -1.801664 -1.307302 22 1 0 0.543196 -2.642671 -1.887923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110538 0.000000 3 H 1.097817 2.284072 0.000000 4 H 2.882024 1.095918 2.641961 0.000000 5 C 2.607140 1.482684 3.052518 2.151385 0.000000 6 C 1.484721 3.302422 2.148249 4.086187 3.180511 7 O 3.201932 2.423287 3.454069 2.740036 1.210010 8 O 2.422047 4.184130 2.633364 4.780427 4.010716 9 O 2.353000 3.812202 3.312471 4.782871 3.387859 10 O 3.305377 2.339493 4.037639 3.173102 1.377783 11 C 3.703491 5.166948 4.541523 6.094241 4.520130 12 H 4.043886 5.794929 4.757632 6.680411 5.338223 13 H 4.059075 5.305735 4.773987 6.134079 4.440129 14 H 4.349859 5.617638 5.305919 6.621500 4.908116 15 C 4.372398 3.694611 5.151627 4.445287 2.407808 16 H 5.129667 4.329292 5.962244 5.085130 3.239298 17 H 4.219942 4.090352 5.089573 4.948123 2.818259 18 H 4.883522 4.006851 5.500039 4.540127 2.591325 19 C 1.421417 2.210039 2.209620 3.137154 2.948735 20 H 2.235504 3.234332 3.093703 4.190400 3.795142 21 C 2.202683 1.424113 2.605460 2.188364 2.572467 22 H 3.223040 2.233877 3.497632 2.671981 3.422283 6 7 8 9 10 6 C 0.000000 7 O 3.398652 0.000000 8 O 1.208438 3.908974 0.000000 9 O 1.379374 3.733646 2.261885 0.000000 10 O 3.750546 2.266432 4.751148 3.437169 0.000000 11 C 2.405947 4.594042 2.672049 1.453376 4.493339 12 H 2.672750 5.405539 2.618185 2.095452 5.436483 13 H 2.713610 4.229948 2.711734 2.088487 4.542270 14 H 3.257195 5.108524 3.719953 2.000930 4.565310 15 C 4.382500 2.687195 5.234556 3.786356 1.453830 16 H 5.239089 3.691090 6.175616 4.499489 2.003449 17 H 3.883080 2.967286 4.660782 3.078698 2.072315 18 H 4.871511 2.433732 5.559756 4.477488 2.107127 19 C 2.545108 3.919873 3.652956 2.777494 3.140644 20 H 2.926025 4.767988 4.034985 2.781384 3.685461 21 C 3.550238 3.682706 4.601558 3.852951 2.814534 22 H 4.594551 4.556239 5.640843 4.839586 3.488470 11 12 13 14 15 11 C 0.000000 12 H 1.094819 0.000000 13 H 1.095094 1.799959 0.000000 14 H 1.094444 1.815830 1.817326 0.000000 15 C 4.420314 5.483681 4.261252 4.320162 0.000000 16 H 5.114722 6.180587 5.075788 4.810793 1.094654 17 H 3.459426 4.546775 3.283486 3.306153 1.094624 18 H 5.017523 6.069285 4.638031 5.045807 1.095757 19 C 4.215919 4.619094 4.792625 4.554108 4.364926 20 H 4.091169 4.406288 4.868306 4.247101 4.748472 21 C 5.300108 5.837431 5.712711 5.603416 4.243286 22 H 6.281793 6.806933 6.741327 6.500269 4.918122 16 17 18 19 20 16 H 0.000000 17 H 1.815242 0.000000 18 H 1.816244 1.805292 0.000000 19 C 4.850889 4.335524 5.092011 0.000000 20 H 5.093118 4.580554 5.618243 1.076981 0.000000 21 C 4.639237 4.556476 4.839869 1.388309 2.238647 22 H 5.129967 5.355623 5.518819 2.235874 2.813050 21 22 21 C 0.000000 22 H 1.075295 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.436888 1.466294 0.148705 2 6 0 -1.642535 1.216602 0.409519 3 1 0 0.346733 2.188932 0.970208 4 1 0 -2.238489 1.693354 1.196020 5 6 0 -1.473863 -0.238616 0.638084 6 6 0 1.592141 0.554356 0.344036 7 8 0 -1.222850 -0.805604 1.677142 8 8 0 2.408437 0.572174 1.234917 9 8 0 1.647411 -0.377028 -0.671908 10 8 0 -1.742557 -0.925525 -0.525637 11 6 0 2.730702 -1.343267 -0.600043 12 1 0 3.692735 -0.821434 -0.571552 13 1 0 2.603023 -1.963428 0.293450 14 1 0 2.600801 -1.916494 -1.523269 15 6 0 -1.567538 -2.368114 -0.481740 16 1 0 -2.141362 -2.707437 -1.349987 17 1 0 -0.499204 -2.582282 -0.586602 18 1 0 -1.960139 -2.777373 0.455840 19 6 0 -0.134541 1.703441 -1.131005 20 1 0 0.377106 1.659217 -2.077656 21 6 0 -1.485731 1.858180 -0.852181 22 1 0 -2.237870 2.421562 -1.374817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884966 0.8064477 0.6452077 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8622601003 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000362 -0.000678 0.000379 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148448338770 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9963 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 -0.000006112 0.000000773 0.000005634 2 6 0.000003946 -0.000005710 -0.000009709 3 1 0.000000206 0.000001694 0.000001414 4 1 -0.000000563 0.000000516 0.000000505 5 6 -0.000001495 0.000000155 0.000002373 6 6 -0.000000705 -0.000001187 0.000001001 7 8 -0.000000114 -0.000000727 -0.000000621 8 8 0.000000500 0.000000849 0.000000344 9 8 0.000000732 0.000000931 0.000001165 10 8 0.000000398 0.000000103 -0.000000537 11 6 -0.000000510 -0.000000216 -0.000001110 12 1 0.000000021 -0.000000332 -0.000000142 13 1 0.000000291 -0.000000263 -0.000000086 14 1 -0.000000377 0.000000619 0.000000155 15 6 -0.000000217 0.000000138 0.000000199 16 1 0.000000069 -0.000000104 -0.000000022 17 1 0.000000019 0.000000249 -0.000000217 18 1 -0.000000173 0.000000001 0.000000109 19 6 -0.000004661 0.000003631 -0.000004012 20 1 -0.000000316 -0.000000896 -0.000000754 21 6 0.000008572 -0.000000586 0.000004250 22 1 0.000000490 0.000000362 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009709 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006333 RMS 0.000001302 Search for a saddle point. Step number 63 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 46 49 51 52 53 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07160 0.00017 0.00056 0.00094 0.00311 Eigenvalues --- 0.00821 0.01148 0.01262 0.01530 0.01628 Eigenvalues --- 0.02140 0.02668 0.02834 0.03614 0.03695 Eigenvalues --- 0.03856 0.04348 0.04761 0.05790 0.06007 Eigenvalues --- 0.06020 0.06044 0.06054 0.08259 0.08363 Eigenvalues --- 0.08446 0.11280 0.11408 0.12553 0.13272 Eigenvalues --- 0.13857 0.14499 0.14547 0.14952 0.15362 Eigenvalues --- 0.16251 0.17094 0.21427 0.21727 0.24363 Eigenvalues --- 0.24464 0.25922 0.26065 0.26299 0.26397 Eigenvalues --- 0.26910 0.27323 0.27689 0.27709 0.31719 Eigenvalues --- 0.33737 0.36251 0.37262 0.38760 0.41735 Eigenvalues --- 0.50347 0.50772 0.62339 0.92012 0.92379 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.64337 0.29673 0.25560 0.23415 0.19480 D30 A7 A3 A2 A8 1 0.16054 0.15148 -0.13547 0.13085 -0.13052 RFO step: Lambda0=5.477360440D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017132 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98834 0.00001 0.00000 -0.00002 -0.00002 3.98832 R2 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R3 2.80572 0.00000 0.00000 0.00000 0.00000 2.80572 R4 2.68609 0.00000 0.00000 0.00002 0.00002 2.68611 R5 2.07099 0.00000 0.00000 0.00000 0.00000 2.07098 R6 2.80187 0.00000 0.00000 0.00000 0.00000 2.80187 R7 2.69118 -0.00001 0.00000 -0.00001 -0.00001 2.69117 R8 2.28659 0.00000 0.00000 0.00000 0.00000 2.28659 R9 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R10 2.28362 0.00000 0.00000 0.00000 0.00000 2.28362 R11 2.60664 0.00000 0.00000 0.00000 0.00000 2.60664 R12 2.74648 0.00000 0.00000 0.00000 0.00000 2.74648 R13 2.74734 0.00000 0.00000 0.00000 0.00000 2.74734 R14 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 R15 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R16 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R17 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R18 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R19 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R20 2.03520 0.00000 0.00000 0.00000 0.00000 2.03520 R21 2.62352 0.00001 0.00000 0.00000 0.00000 2.62352 R22 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 A1 1.47514 0.00000 0.00000 0.00004 0.00004 1.47518 A2 2.31543 0.00000 0.00000 -0.00004 -0.00004 2.31539 A3 1.30250 0.00000 0.00000 0.00000 0.00000 1.30250 A4 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94953 A5 2.13042 0.00000 0.00000 0.00001 0.00001 2.13043 A6 2.13379 0.00000 0.00000 0.00000 0.00000 2.13380 A7 2.18095 0.00000 0.00000 -0.00004 -0.00004 2.18092 A8 1.59388 0.00000 0.00000 0.00000 0.00000 1.59388 A9 1.29609 0.00000 0.00000 0.00001 0.00001 1.29610 A10 1.95865 0.00000 0.00000 0.00000 0.00000 1.95864 A11 2.09406 0.00000 0.00000 0.00001 0.00001 2.09407 A12 2.17270 0.00000 0.00000 0.00000 0.00000 2.17271 A13 2.23429 0.00000 0.00000 -0.00001 -0.00001 2.23429 A14 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A15 2.13193 0.00000 0.00000 0.00000 0.00000 2.13193 A16 2.23132 0.00000 0.00000 0.00001 0.00001 2.23133 A17 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A18 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A19 2.02901 0.00000 0.00000 0.00000 0.00000 2.02902 A20 2.03278 0.00000 0.00000 0.00001 0.00001 2.03279 A21 1.91704 0.00000 0.00000 -0.00003 -0.00003 1.91701 A22 1.90703 0.00000 0.00000 0.00003 0.00003 1.90706 A23 1.79059 0.00000 0.00000 0.00001 0.00001 1.79060 A24 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A25 1.95616 0.00000 0.00000 0.00000 0.00000 1.95615 A26 1.95823 0.00000 0.00000 0.00000 0.00000 1.95823 A27 1.79315 0.00000 0.00000 0.00001 0.00001 1.79316 A28 1.88467 0.00000 0.00000 -0.00002 -0.00002 1.88465 A29 1.93190 0.00000 0.00000 0.00001 0.00001 1.93192 A30 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A31 1.95528 0.00000 0.00000 0.00000 0.00000 1.95527 A32 1.93754 0.00000 0.00000 0.00000 0.00000 1.93754 A33 2.20622 0.00000 0.00000 0.00001 0.00001 2.20623 A34 1.80189 0.00000 0.00000 0.00000 0.00000 1.80189 A35 2.26984 0.00000 0.00000 0.00000 0.00000 2.26984 A36 1.80789 0.00000 0.00000 0.00000 0.00000 1.80789 A37 2.20140 0.00000 0.00000 -0.00001 -0.00001 2.20139 A38 2.26732 0.00000 0.00000 0.00001 0.00001 2.26733 D1 -0.07818 0.00000 0.00000 -0.00001 -0.00001 -0.07819 D2 -2.14705 0.00000 0.00000 0.00001 0.00001 -2.14704 D3 1.94425 0.00000 0.00000 0.00000 0.00000 1.94426 D4 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 D5 -0.14641 0.00000 0.00000 0.00001 0.00001 -0.14640 D6 -2.33830 0.00000 0.00000 0.00001 0.00001 -2.33829 D7 -2.26706 0.00000 0.00000 -0.00001 -0.00001 -2.26707 D8 1.94726 0.00000 0.00000 0.00001 0.00001 1.94727 D9 -0.24463 0.00000 0.00000 0.00000 0.00000 -0.24462 D10 -1.85065 0.00000 0.00000 0.00021 0.00021 -1.85043 D11 1.29762 0.00000 0.00000 0.00019 0.00019 1.29781 D12 -0.05088 0.00000 0.00000 0.00023 0.00023 -0.05064 D13 3.09739 0.00000 0.00000 0.00021 0.00021 3.09760 D14 2.70575 0.00000 0.00000 0.00024 0.00024 2.70599 D15 -0.42917 0.00000 0.00000 0.00022 0.00022 -0.42895 D16 -2.79233 0.00000 0.00000 -0.00004 -0.00004 -2.79236 D17 0.24820 0.00000 0.00000 0.00000 0.00000 0.24819 D18 2.21335 0.00000 0.00000 -0.00008 -0.00008 2.21328 D19 -1.02931 0.00000 0.00000 -0.00004 -0.00004 -1.02935 D20 -0.50389 0.00000 0.00000 -0.00008 -0.00008 -0.50398 D21 2.53663 0.00000 0.00000 -0.00005 -0.00005 2.53658 D22 1.49830 0.00000 0.00000 0.00000 0.00000 1.49830 D23 -1.71898 0.00000 0.00000 -0.00001 -0.00001 -1.71899 D24 -0.75221 0.00000 0.00000 0.00004 0.00004 -0.75216 D25 2.31370 0.00000 0.00000 0.00004 0.00004 2.31373 D26 2.75040 0.00000 0.00000 0.00001 0.00001 2.75041 D27 -0.46688 0.00000 0.00000 0.00000 0.00000 -0.46688 D28 0.24853 0.00000 0.00000 0.00000 0.00000 0.24853 D29 -2.77978 0.00000 0.00000 -0.00003 -0.00003 -2.77981 D30 2.37168 0.00000 0.00000 -0.00004 -0.00004 2.37164 D31 -0.65663 0.00000 0.00000 -0.00007 -0.00007 -0.65669 D32 -1.15701 0.00000 0.00000 -0.00001 -0.00001 -1.15701 D33 2.09787 0.00000 0.00000 -0.00004 -0.00004 2.09784 D34 3.09881 0.00000 0.00000 -0.00001 -0.00001 3.09880 D35 -0.11320 0.00000 0.00000 -0.00002 -0.00002 -0.11322 D36 -3.13461 0.00000 0.00000 -0.00008 -0.00008 -3.13470 D37 0.01317 0.00000 0.00000 -0.00010 -0.00010 0.01307 D38 -0.99985 0.00000 0.00000 -0.00048 -0.00048 -1.00034 D39 1.11959 0.00000 0.00000 -0.00048 -0.00048 1.11911 D40 -3.08280 0.00000 0.00000 -0.00047 -0.00047 -3.08327 D41 2.82018 0.00000 0.00000 -0.00030 -0.00030 2.81988 D42 -1.39431 0.00000 0.00000 -0.00030 -0.00030 -1.39461 D43 0.72988 0.00000 0.00000 -0.00030 -0.00030 0.72958 D44 -0.36949 0.00000 0.00000 0.00001 0.00001 -0.36948 D45 2.65279 0.00000 0.00000 0.00004 0.00004 2.65283 D46 2.66582 0.00000 0.00000 0.00004 0.00004 2.66586 D47 -0.59509 0.00000 0.00000 0.00007 0.00007 -0.59502 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.819793D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4847 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4214 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4827 -DE/DX = 0.0 ! ! R7 R(2,21) 1.4241 -DE/DX = 0.0 ! ! R8 R(5,7) 1.21 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3778 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2084 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3794 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4534 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4538 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0944 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0958 -DE/DX = 0.0 ! ! R20 R(19,20) 1.077 -DE/DX = 0.0 ! ! R21 R(19,21) 1.3883 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0753 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.5194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 132.6641 -DE/DX = 0.0 ! ! A3 A(2,1,19) 74.6276 -DE/DX = 0.0 ! ! A4 A(3,1,6) 111.7007 -DE/DX = 0.0 ! ! A5 A(3,1,19) 122.0641 -DE/DX = 0.0 ! ! A6 A(6,1,19) 122.2574 -DE/DX = 0.0 ! ! A7 A(1,2,4) 124.9595 -DE/DX = 0.0 ! ! A8 A(1,2,5) 91.3226 -DE/DX = 0.0 ! ! A9 A(1,2,21) 74.2604 -DE/DX = 0.0 ! ! A10 A(4,2,5) 112.2221 -DE/DX = 0.0 ! ! A11 A(4,2,21) 119.9807 -DE/DX = 0.0 ! ! A12 A(5,2,21) 124.4867 -DE/DX = 0.0 ! ! A13 A(2,5,7) 128.0156 -DE/DX = 0.0 ! ! A14 A(2,5,10) 109.6902 -DE/DX = 0.0 ! ! A15 A(7,5,10) 122.1503 -DE/DX = 0.0 ! ! A16 A(1,6,8) 127.8454 -DE/DX = 0.0 ! ! A17 A(1,6,9) 110.4268 -DE/DX = 0.0 ! ! A18 A(8,6,9) 121.7267 -DE/DX = 0.0 ! ! A19 A(6,9,11) 116.254 -DE/DX = 0.0 ! ! A20 A(5,10,15) 116.4697 -DE/DX = 0.0 ! ! A21 A(9,11,12) 109.8382 -DE/DX = 0.0 ! ! A22 A(9,11,13) 109.2649 -DE/DX = 0.0 ! ! A23 A(9,11,14) 102.5933 -DE/DX = 0.0 ! ! A24 A(12,11,13) 110.5572 -DE/DX = 0.0 ! ! A25 A(12,11,14) 112.0794 -DE/DX = 0.0 ! ! A26 A(13,11,14) 112.1984 -DE/DX = 0.0 ! ! A27 A(10,15,16) 102.7401 -DE/DX = 0.0 ! ! A28 A(10,15,17) 107.9835 -DE/DX = 0.0 ! ! A29 A(10,15,18) 110.6899 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.0232 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0291 -DE/DX = 0.0 ! ! A32 A(17,15,18) 111.013 -DE/DX = 0.0 ! ! A33 A(1,19,20) 126.4071 -DE/DX = 0.0 ! ! A34 A(1,19,21) 103.2409 -DE/DX = 0.0 ! ! A35 A(20,19,21) 130.0521 -DE/DX = 0.0 ! ! A36 A(2,21,19) 103.5846 -DE/DX = 0.0 ! ! A37 A(2,21,22) 126.1307 -DE/DX = 0.0 ! ! A38 A(19,21,22) 129.9077 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -4.4794 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -123.0167 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) 111.3975 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 110.1485 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -8.3888 -DE/DX = 0.0 ! ! D6 D(6,1,2,21) -133.9746 -DE/DX = 0.0 ! ! D7 D(19,1,2,4) -129.8929 -DE/DX = 0.0 ! ! D8 D(19,1,2,5) 111.5698 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -14.016 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -106.0342 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 74.3482 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -2.915 -DE/DX = 0.0 ! ! D13 D(3,1,6,9) 177.4674 -DE/DX = 0.0 ! ! D14 D(19,1,6,8) 155.0279 -DE/DX = 0.0 ! ! D15 D(19,1,6,9) -24.5897 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) -159.9885 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) 14.2205 -DE/DX = 0.0 ! ! D18 D(3,1,19,20) 126.8159 -DE/DX = 0.0 ! ! D19 D(3,1,19,21) -58.9751 -DE/DX = 0.0 ! ! D20 D(6,1,19,20) -28.871 -DE/DX = 0.0 ! ! D21 D(6,1,19,21) 145.338 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) 85.8463 -DE/DX = 0.0 ! ! D23 D(1,2,5,10) -98.4904 -DE/DX = 0.0 ! ! D24 D(4,2,5,7) -43.0983 -DE/DX = 0.0 ! ! D25 D(4,2,5,10) 132.565 -DE/DX = 0.0 ! ! D26 D(21,2,5,7) 157.5863 -DE/DX = 0.0 ! ! D27 D(21,2,5,10) -26.7505 -DE/DX = 0.0 ! ! D28 D(1,2,21,19) 14.2397 -DE/DX = 0.0 ! ! D29 D(1,2,21,22) -159.2694 -DE/DX = 0.0 ! ! D30 D(4,2,21,19) 135.8872 -DE/DX = 0.0 ! ! D31 D(4,2,21,22) -37.622 -DE/DX = 0.0 ! ! D32 D(5,2,21,19) -66.2916 -DE/DX = 0.0 ! ! D33 D(5,2,21,22) 120.1992 -DE/DX = 0.0 ! ! D34 D(2,5,10,15) 177.5489 -DE/DX = 0.0 ! ! D35 D(7,5,10,15) -6.4861 -DE/DX = 0.0 ! ! D36 D(1,6,9,11) -179.6001 -DE/DX = 0.0 ! ! D37 D(8,6,9,11) 0.7548 -DE/DX = 0.0 ! ! D38 D(6,9,11,12) -57.2874 -DE/DX = 0.0 ! ! D39 D(6,9,11,13) 64.1478 -DE/DX = 0.0 ! ! D40 D(6,9,11,14) -176.6317 -DE/DX = 0.0 ! ! D41 D(5,10,15,16) 161.5843 -DE/DX = 0.0 ! ! D42 D(5,10,15,17) -79.8879 -DE/DX = 0.0 ! ! D43 D(5,10,15,18) 41.8193 -DE/DX = 0.0 ! ! D44 D(1,19,21,2) -21.1702 -DE/DX = 0.0 ! ! D45 D(1,19,21,22) 151.9939 -DE/DX = 0.0 ! ! D46 D(20,19,21,2) 152.74 -DE/DX = 0.0 ! ! D47 D(20,19,21,22) -34.0959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953175 -0.708101 0.211196 2 6 0 1.022506 -0.974422 -0.481717 3 1 0 -0.599248 -1.238519 1.104837 4 1 0 1.838335 -1.416281 0.101567 5 6 0 1.191821 0.487123 -0.664937 6 6 0 -1.741001 0.499447 0.565532 7 8 0 1.535067 1.306361 0.156743 8 8 0 -2.045578 0.888755 1.668254 9 8 0 -2.124050 1.175825 -0.573967 10 8 0 0.988323 0.815855 -1.987363 11 6 0 -2.898152 2.389163 -0.371780 12 1 0 -3.802164 2.161777 0.202404 13 1 0 -2.283276 3.126448 0.155069 14 1 0 -3.128323 2.698810 -1.395961 15 6 0 1.064851 2.228300 -2.323165 16 1 0 1.214459 2.210898 -3.407407 17 1 0 0.112978 2.693256 -2.047564 18 1 0 1.901238 2.705734 -1.800480 19 6 0 -1.079594 -1.353613 -1.048868 20 1 0 -1.958506 -1.374737 -1.670927 21 6 0 0.208762 -1.801664 -1.307302 22 1 0 0.543196 -2.642671 -1.887923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110538 0.000000 3 H 1.097817 2.284072 0.000000 4 H 2.882024 1.095918 2.641961 0.000000 5 C 2.607140 1.482684 3.052518 2.151385 0.000000 6 C 1.484721 3.302422 2.148249 4.086187 3.180511 7 O 3.201932 2.423287 3.454069 2.740036 1.210010 8 O 2.422047 4.184130 2.633364 4.780427 4.010716 9 O 2.353000 3.812202 3.312471 4.782871 3.387859 10 O 3.305377 2.339493 4.037639 3.173102 1.377783 11 C 3.703491 5.166948 4.541523 6.094241 4.520130 12 H 4.043886 5.794929 4.757632 6.680411 5.338223 13 H 4.059075 5.305735 4.773987 6.134079 4.440129 14 H 4.349859 5.617638 5.305919 6.621500 4.908116 15 C 4.372398 3.694611 5.151627 4.445287 2.407808 16 H 5.129667 4.329292 5.962244 5.085130 3.239298 17 H 4.219942 4.090352 5.089573 4.948123 2.818259 18 H 4.883522 4.006851 5.500039 4.540127 2.591325 19 C 1.421417 2.210039 2.209620 3.137154 2.948735 20 H 2.235504 3.234332 3.093703 4.190400 3.795142 21 C 2.202683 1.424113 2.605460 2.188364 2.572467 22 H 3.223040 2.233877 3.497632 2.671981 3.422283 6 7 8 9 10 6 C 0.000000 7 O 3.398652 0.000000 8 O 1.208438 3.908974 0.000000 9 O 1.379374 3.733646 2.261885 0.000000 10 O 3.750546 2.266432 4.751148 3.437169 0.000000 11 C 2.405947 4.594042 2.672049 1.453376 4.493339 12 H 2.672750 5.405539 2.618185 2.095452 5.436483 13 H 2.713610 4.229948 2.711734 2.088487 4.542270 14 H 3.257195 5.108524 3.719953 2.000930 4.565310 15 C 4.382500 2.687195 5.234556 3.786356 1.453830 16 H 5.239089 3.691090 6.175616 4.499489 2.003449 17 H 3.883080 2.967286 4.660782 3.078698 2.072315 18 H 4.871511 2.433732 5.559756 4.477488 2.107127 19 C 2.545108 3.919873 3.652956 2.777494 3.140644 20 H 2.926025 4.767988 4.034985 2.781384 3.685461 21 C 3.550238 3.682706 4.601558 3.852951 2.814534 22 H 4.594551 4.556239 5.640843 4.839586 3.488470 11 12 13 14 15 11 C 0.000000 12 H 1.094819 0.000000 13 H 1.095094 1.799959 0.000000 14 H 1.094444 1.815830 1.817326 0.000000 15 C 4.420314 5.483681 4.261252 4.320162 0.000000 16 H 5.114722 6.180587 5.075788 4.810793 1.094654 17 H 3.459426 4.546775 3.283486 3.306153 1.094624 18 H 5.017523 6.069285 4.638031 5.045807 1.095757 19 C 4.215919 4.619094 4.792625 4.554108 4.364926 20 H 4.091169 4.406288 4.868306 4.247101 4.748472 21 C 5.300108 5.837431 5.712711 5.603416 4.243286 22 H 6.281793 6.806933 6.741327 6.500269 4.918122 16 17 18 19 20 16 H 0.000000 17 H 1.815242 0.000000 18 H 1.816244 1.805292 0.000000 19 C 4.850889 4.335524 5.092011 0.000000 20 H 5.093118 4.580554 5.618243 1.076981 0.000000 21 C 4.639237 4.556476 4.839869 1.388309 2.238647 22 H 5.129967 5.355623 5.518819 2.235874 2.813050 21 22 21 C 0.000000 22 H 1.075295 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.436888 1.466294 0.148705 2 6 0 -1.642535 1.216602 0.409519 3 1 0 0.346733 2.188932 0.970208 4 1 0 -2.238489 1.693354 1.196020 5 6 0 -1.473863 -0.238616 0.638084 6 6 0 1.592141 0.554356 0.344036 7 8 0 -1.222850 -0.805604 1.677142 8 8 0 2.408437 0.572174 1.234917 9 8 0 1.647411 -0.377028 -0.671908 10 8 0 -1.742557 -0.925525 -0.525637 11 6 0 2.730702 -1.343267 -0.600043 12 1 0 3.692735 -0.821434 -0.571552 13 1 0 2.603023 -1.963428 0.293450 14 1 0 2.600801 -1.916494 -1.523269 15 6 0 -1.567538 -2.368114 -0.481740 16 1 0 -2.141362 -2.707437 -1.349987 17 1 0 -0.499204 -2.582282 -0.586602 18 1 0 -1.960139 -2.777373 0.455840 19 6 0 -0.134541 1.703441 -1.131005 20 1 0 0.377106 1.659217 -2.077656 21 6 0 -1.485731 1.858180 -0.852181 22 1 0 -2.237870 2.421562 -1.374817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884966 0.8064477 0.6452077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18398 -1.18231 -1.13268 -1.12215 -1.11437 Alpha occ. eigenvalues -- -0.99144 -0.96201 -0.90275 -0.87991 -0.79412 Alpha occ. eigenvalues -- -0.76542 -0.71652 -0.66308 -0.64022 -0.62687 Alpha occ. eigenvalues -- -0.61919 -0.61036 -0.60348 -0.58503 -0.54967 Alpha occ. eigenvalues -- -0.53849 -0.52766 -0.52437 -0.51922 -0.50312 Alpha occ. eigenvalues -- -0.48269 -0.47949 -0.42507 -0.41914 -0.41601 Alpha occ. eigenvalues -- -0.40965 -0.38412 -0.37891 Alpha virt. eigenvalues -- -0.05324 -0.00291 0.02956 0.03858 0.04341 Alpha virt. eigenvalues -- 0.05013 0.10703 0.10780 0.12582 0.12712 Alpha virt. eigenvalues -- 0.13141 0.13354 0.16596 0.17101 0.17566 Alpha virt. eigenvalues -- 0.18288 0.18494 0.18943 0.19114 0.19196 Alpha virt. eigenvalues -- 0.19392 0.19916 0.20367 0.20520 0.20820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200046 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.802640 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.822371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.384809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.394551 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.511039 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.490711 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.428047 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.417843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177964 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844882 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844834 19 C 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 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.071475 0.000000 0.000000 0.000000 20 H 0.000000 0.827859 0.000000 0.000000 21 C 0.000000 0.000000 4.131549 0.000000 22 H 0.000000 0.000000 0.000000 0.830391 Mulliken charges: 1 1 C -0.244021 2 C -0.200046 3 H 0.197360 4 H 0.177629 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417843 11 C -0.177964 12 H 0.149998 13 H 0.151226 14 H 0.155118 15 C -0.179377 16 H 0.155413 17 H 0.147772 18 H 0.155166 19 C -0.071475 20 H 0.172141 21 C -0.131549 22 H 0.169609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046661 2 C -0.022417 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417843 11 C 0.278378 15 C 0.278974 19 C 0.100666 21 C 0.038060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1412 Y= 0.1520 Z= -3.4611 Tot= 3.6475 N-N= 4.308622601003D+02 E-N=-7.770379442795D+02 KE=-3.967642451321D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H10O4|SJ1815|11-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.9531749372,-0.7081011394,0.2 111957|C,1.0225058596,-0.9744218798,-0.4817172454|H,-0.5992477514,-1.2 385191453,1.1048365355|H,1.8383348667,-1.4162813872,0.1015667056|C,1.1 918211105,0.4871234175,-0.6649368833|C,-1.741000669,0.4994468732,0.565 5319976|O,1.5350666656,1.3063605692,0.1567432408|O,-2.0455779845,0.888 754699,1.6682538373|O,-2.1240501122,1.1758253098,-0.5739672181|O,0.988 3229843,0.8158546911,-1.9873628912|C,-2.8981518675,2.3891632146,-0.371 7796188|H,-3.8021637091,2.1617765477,0.2024038956|H,-2.2832760539,3.12 64480394,0.1550692325|H,-3.1283231813,2.6988103061,-1.3959613243|C,1.0 648512896,2.2283003743,-2.323164799|H,1.2144591159,2.2108978754,-3.407 4070544|H,0.1129780375,2.6932564486,-2.047563979|H,1.9012376184,2.7057 343167,-1.8004802069|C,-1.0795943433,-1.3536126392,-1.0488680283|H,-1. 9585055637,-1.3747374403,-1.6709265402|C,0.2087622462,-1.8016637917,-1 .3073016928|H,0.5431959289,-2.64267091,-1.8879226629||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.1484483|RMSD=5.062e-009|RMSF=2.404e-006|Dipol e=-0.2457133,-0.4633088,-1.3357809|PG=C01 [X(C8H10O4)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 17:13:09 2018. 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: "H:\Exercise 4 TS comp\SJ18152=2TS4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9531749372,-0.7081011394,0.2111957 C,0,1.0225058596,-0.9744218798,-0.4817172454 H,0,-0.5992477514,-1.2385191453,1.1048365355 H,0,1.8383348667,-1.4162813872,0.1015667056 C,0,1.1918211105,0.4871234175,-0.6649368833 C,0,-1.741000669,0.4994468732,0.5655319976 O,0,1.5350666656,1.3063605692,0.1567432408 O,0,-2.0455779845,0.888754699,1.6682538373 O,0,-2.1240501122,1.1758253098,-0.5739672181 O,0,0.9883229843,0.8158546911,-1.9873628912 C,0,-2.8981518675,2.3891632146,-0.3717796188 H,0,-3.8021637091,2.1617765477,0.2024038956 H,0,-2.2832760539,3.1264480394,0.1550692325 H,0,-3.1283231813,2.6988103061,-1.3959613243 C,0,1.0648512896,2.2283003743,-2.323164799 H,0,1.2144591159,2.2108978754,-3.4074070544 H,0,0.1129780375,2.6932564486,-2.047563979 H,0,1.9012376184,2.7057343167,-1.8004802069 C,0,-1.0795943433,-1.3536126392,-1.0488680283 H,0,-1.9585055637,-1.3747374403,-1.6709265402 C,0,0.2087622462,-1.8016637917,-1.3073016928 H,0,0.5431959289,-2.64267091,-1.8879226629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4847 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4214 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4827 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.4241 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.21 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3778 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.2084 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.3794 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4534 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4538 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.077 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.3883 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0753 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 84.5194 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 132.6641 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 74.6276 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 111.7007 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 122.0641 calculate D2E/DX2 analytically ! ! A6 A(6,1,19) 122.2574 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 124.9595 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 91.3226 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 74.2604 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 112.2221 calculate D2E/DX2 analytically ! ! A11 A(4,2,21) 119.9807 calculate D2E/DX2 analytically ! ! A12 A(5,2,21) 124.4867 calculate D2E/DX2 analytically ! ! A13 A(2,5,7) 128.0156 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 109.6902 calculate D2E/DX2 analytically ! ! A15 A(7,5,10) 122.1503 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 127.8454 calculate D2E/DX2 analytically ! ! A17 A(1,6,9) 110.4268 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 121.7267 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 116.254 calculate D2E/DX2 analytically ! ! A20 A(5,10,15) 116.4697 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 109.8382 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 109.2649 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 102.5933 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.5572 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 112.0794 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.1984 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 102.7401 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 107.9835 calculate D2E/DX2 analytically ! ! A29 A(10,15,18) 110.6899 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.0232 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0291 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 111.013 calculate D2E/DX2 analytically ! ! A33 A(1,19,20) 126.4071 calculate D2E/DX2 analytically ! ! A34 A(1,19,21) 103.2409 calculate D2E/DX2 analytically ! ! A35 A(20,19,21) 130.0521 calculate D2E/DX2 analytically ! ! A36 A(2,21,19) 103.5846 calculate D2E/DX2 analytically ! ! A37 A(2,21,22) 126.1307 calculate D2E/DX2 analytically ! ! A38 A(19,21,22) 129.9077 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -4.4794 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -123.0167 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,21) 111.3975 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 110.1485 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -8.3888 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,21) -133.9746 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,4) -129.8929 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,5) 111.5698 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -14.016 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -106.0342 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 74.3482 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -2.915 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,9) 177.4674 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,8) 155.0279 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,9) -24.5897 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,20) -159.9885 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,21) 14.2205 calculate D2E/DX2 analytically ! ! D18 D(3,1,19,20) 126.8159 calculate D2E/DX2 analytically ! ! D19 D(3,1,19,21) -58.9751 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,20) -28.871 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,21) 145.338 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,7) 85.8463 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,10) -98.4904 calculate D2E/DX2 analytically ! ! D24 D(4,2,5,7) -43.0983 calculate D2E/DX2 analytically ! ! D25 D(4,2,5,10) 132.565 calculate D2E/DX2 analytically ! ! D26 D(21,2,5,7) 157.5863 calculate D2E/DX2 analytically ! ! D27 D(21,2,5,10) -26.7505 calculate D2E/DX2 analytically ! ! D28 D(1,2,21,19) 14.2397 calculate D2E/DX2 analytically ! ! D29 D(1,2,21,22) -159.2694 calculate D2E/DX2 analytically ! ! D30 D(4,2,21,19) 135.8872 calculate D2E/DX2 analytically ! ! D31 D(4,2,21,22) -37.622 calculate D2E/DX2 analytically ! ! D32 D(5,2,21,19) -66.2916 calculate D2E/DX2 analytically ! ! D33 D(5,2,21,22) 120.1992 calculate D2E/DX2 analytically ! ! D34 D(2,5,10,15) 177.5489 calculate D2E/DX2 analytically ! ! D35 D(7,5,10,15) -6.4861 calculate D2E/DX2 analytically ! ! D36 D(1,6,9,11) -179.6001 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,11) 0.7548 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,12) -57.2874 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,13) 64.1478 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,14) -176.6317 calculate D2E/DX2 analytically ! ! D41 D(5,10,15,16) 161.5843 calculate D2E/DX2 analytically ! ! D42 D(5,10,15,17) -79.8879 calculate D2E/DX2 analytically ! ! D43 D(5,10,15,18) 41.8193 calculate D2E/DX2 analytically ! ! D44 D(1,19,21,2) -21.1702 calculate D2E/DX2 analytically ! ! D45 D(1,19,21,22) 151.9939 calculate D2E/DX2 analytically ! ! D46 D(20,19,21,2) 152.74 calculate D2E/DX2 analytically ! ! D47 D(20,19,21,22) -34.0959 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 -0.953175 -0.708101 0.211196 2 6 0 1.022506 -0.974422 -0.481717 3 1 0 -0.599248 -1.238519 1.104837 4 1 0 1.838335 -1.416281 0.101567 5 6 0 1.191821 0.487123 -0.664937 6 6 0 -1.741001 0.499447 0.565532 7 8 0 1.535067 1.306361 0.156743 8 8 0 -2.045578 0.888755 1.668254 9 8 0 -2.124050 1.175825 -0.573967 10 8 0 0.988323 0.815855 -1.987363 11 6 0 -2.898152 2.389163 -0.371780 12 1 0 -3.802164 2.161777 0.202404 13 1 0 -2.283276 3.126448 0.155069 14 1 0 -3.128323 2.698810 -1.395961 15 6 0 1.064851 2.228300 -2.323165 16 1 0 1.214459 2.210898 -3.407407 17 1 0 0.112978 2.693256 -2.047564 18 1 0 1.901238 2.705734 -1.800480 19 6 0 -1.079594 -1.353613 -1.048868 20 1 0 -1.958506 -1.374737 -1.670927 21 6 0 0.208762 -1.801664 -1.307302 22 1 0 0.543196 -2.642671 -1.887923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110538 0.000000 3 H 1.097817 2.284072 0.000000 4 H 2.882024 1.095918 2.641961 0.000000 5 C 2.607140 1.482684 3.052518 2.151385 0.000000 6 C 1.484721 3.302422 2.148249 4.086187 3.180511 7 O 3.201932 2.423287 3.454069 2.740036 1.210010 8 O 2.422047 4.184130 2.633364 4.780427 4.010716 9 O 2.353000 3.812202 3.312471 4.782871 3.387859 10 O 3.305377 2.339493 4.037639 3.173102 1.377783 11 C 3.703491 5.166948 4.541523 6.094241 4.520130 12 H 4.043886 5.794929 4.757632 6.680411 5.338223 13 H 4.059075 5.305735 4.773987 6.134079 4.440129 14 H 4.349859 5.617638 5.305919 6.621500 4.908116 15 C 4.372398 3.694611 5.151627 4.445287 2.407808 16 H 5.129667 4.329292 5.962244 5.085130 3.239298 17 H 4.219942 4.090352 5.089573 4.948123 2.818259 18 H 4.883522 4.006851 5.500039 4.540127 2.591325 19 C 1.421417 2.210039 2.209620 3.137154 2.948735 20 H 2.235504 3.234332 3.093703 4.190400 3.795142 21 C 2.202683 1.424113 2.605460 2.188364 2.572467 22 H 3.223040 2.233877 3.497632 2.671981 3.422283 6 7 8 9 10 6 C 0.000000 7 O 3.398652 0.000000 8 O 1.208438 3.908974 0.000000 9 O 1.379374 3.733646 2.261885 0.000000 10 O 3.750546 2.266432 4.751148 3.437169 0.000000 11 C 2.405947 4.594042 2.672049 1.453376 4.493339 12 H 2.672750 5.405539 2.618185 2.095452 5.436483 13 H 2.713610 4.229948 2.711734 2.088487 4.542270 14 H 3.257195 5.108524 3.719953 2.000930 4.565310 15 C 4.382500 2.687195 5.234556 3.786356 1.453830 16 H 5.239089 3.691090 6.175616 4.499489 2.003449 17 H 3.883080 2.967286 4.660782 3.078698 2.072315 18 H 4.871511 2.433732 5.559756 4.477488 2.107127 19 C 2.545108 3.919873 3.652956 2.777494 3.140644 20 H 2.926025 4.767988 4.034985 2.781384 3.685461 21 C 3.550238 3.682706 4.601558 3.852951 2.814534 22 H 4.594551 4.556239 5.640843 4.839586 3.488470 11 12 13 14 15 11 C 0.000000 12 H 1.094819 0.000000 13 H 1.095094 1.799959 0.000000 14 H 1.094444 1.815830 1.817326 0.000000 15 C 4.420314 5.483681 4.261252 4.320162 0.000000 16 H 5.114722 6.180587 5.075788 4.810793 1.094654 17 H 3.459426 4.546775 3.283486 3.306153 1.094624 18 H 5.017523 6.069285 4.638031 5.045807 1.095757 19 C 4.215919 4.619094 4.792625 4.554108 4.364926 20 H 4.091169 4.406288 4.868306 4.247101 4.748472 21 C 5.300108 5.837431 5.712711 5.603416 4.243286 22 H 6.281793 6.806933 6.741327 6.500269 4.918122 16 17 18 19 20 16 H 0.000000 17 H 1.815242 0.000000 18 H 1.816244 1.805292 0.000000 19 C 4.850889 4.335524 5.092011 0.000000 20 H 5.093118 4.580554 5.618243 1.076981 0.000000 21 C 4.639237 4.556476 4.839869 1.388309 2.238647 22 H 5.129967 5.355623 5.518819 2.235874 2.813050 21 22 21 C 0.000000 22 H 1.075295 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.436888 1.466294 0.148705 2 6 0 -1.642535 1.216602 0.409519 3 1 0 0.346733 2.188932 0.970208 4 1 0 -2.238489 1.693354 1.196020 5 6 0 -1.473863 -0.238616 0.638084 6 6 0 1.592141 0.554356 0.344036 7 8 0 -1.222850 -0.805604 1.677142 8 8 0 2.408437 0.572174 1.234917 9 8 0 1.647411 -0.377028 -0.671908 10 8 0 -1.742557 -0.925525 -0.525637 11 6 0 2.730702 -1.343267 -0.600043 12 1 0 3.692735 -0.821434 -0.571552 13 1 0 2.603023 -1.963428 0.293450 14 1 0 2.600801 -1.916494 -1.523269 15 6 0 -1.567538 -2.368114 -0.481740 16 1 0 -2.141362 -2.707437 -1.349987 17 1 0 -0.499204 -2.582282 -0.586602 18 1 0 -1.960139 -2.777373 0.455840 19 6 0 -0.134541 1.703441 -1.131005 20 1 0 0.377106 1.659217 -2.077656 21 6 0 -1.485731 1.858180 -0.852181 22 1 0 -2.237870 2.421562 -1.374817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884966 0.8064477 0.6452077 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8622601003 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\SJ18152=2TS4.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=912245. 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) = -0.148448338771 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.23D-01 Max=3.55D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.25D-02 Max=3.16D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.05D-02 Max=1.06D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.80D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.49D-05 Max=7.85D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.74D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=3.44D-06 Max=4.13D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 35 RMS=8.19D-07 Max=1.15D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 6 RMS=1.56D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.64D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18398 -1.18231 -1.13268 -1.12215 -1.11437 Alpha occ. eigenvalues -- -0.99144 -0.96201 -0.90275 -0.87991 -0.79412 Alpha occ. eigenvalues -- -0.76542 -0.71652 -0.66308 -0.64022 -0.62687 Alpha occ. eigenvalues -- -0.61919 -0.61036 -0.60348 -0.58503 -0.54967 Alpha occ. eigenvalues -- -0.53849 -0.52766 -0.52437 -0.51922 -0.50312 Alpha occ. eigenvalues -- -0.48269 -0.47949 -0.42507 -0.41914 -0.41601 Alpha occ. eigenvalues -- -0.40965 -0.38412 -0.37891 Alpha virt. eigenvalues -- -0.05324 -0.00291 0.02956 0.03858 0.04341 Alpha virt. eigenvalues -- 0.05013 0.10703 0.10780 0.12582 0.12712 Alpha virt. eigenvalues -- 0.13141 0.13354 0.16596 0.17101 0.17566 Alpha virt. eigenvalues -- 0.18288 0.18494 0.18943 0.19114 0.19196 Alpha virt. eigenvalues -- 0.19392 0.19916 0.20367 0.20520 0.20820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200046 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.802640 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.822371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.384809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.394551 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.511039 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.490711 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.428047 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.417843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177964 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844882 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844834 19 C 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 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.071475 0.000000 0.000000 0.000000 20 H 0.000000 0.827859 0.000000 0.000000 21 C 0.000000 0.000000 4.131549 0.000000 22 H 0.000000 0.000000 0.000000 0.830391 Mulliken charges: 1 1 C -0.244021 2 C -0.200046 3 H 0.197360 4 H 0.177629 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417843 11 C -0.177964 12 H 0.149998 13 H 0.151226 14 H 0.155118 15 C -0.179377 16 H 0.155413 17 H 0.147772 18 H 0.155166 19 C -0.071475 20 H 0.172141 21 C -0.131549 22 H 0.169609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046661 2 C -0.022417 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417843 11 C 0.278378 15 C 0.278974 19 C 0.100666 21 C 0.038060 APT charges: 1 1 C -0.381726 2 C -0.282264 3 H 0.141303 4 H 0.200834 5 C 1.342061 6 C 1.475101 7 O -0.783084 8 O -0.816380 9 O -0.802612 10 O -0.745409 11 C -0.095009 12 H 0.147265 13 H 0.137163 14 H 0.144469 15 C -0.106438 16 H 0.152176 17 H 0.123501 18 H 0.155093 19 C -0.152354 20 H 0.195589 21 C -0.263571 22 H 0.214314 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.240423 2 C -0.081429 5 C 1.342061 6 C 1.475101 7 O -0.783084 8 O -0.816380 9 O -0.802612 10 O -0.745409 11 C 0.333887 15 C 0.324332 19 C 0.043235 21 C -0.049257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1412 Y= 0.1520 Z= -3.4611 Tot= 3.6475 N-N= 4.308622601003D+02 E-N=-7.770379442808D+02 KE=-3.967642451275D+01 Exact polarizability: 101.707 -5.550 72.879 7.812 -2.241 87.035 Approx polarizability: 71.205 -7.084 49.619 9.839 -0.871 76.696 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 --- -696.4090 -1.3768 -1.2132 -0.6371 0.0522 0.1064 Low frequencies --- 0.9806 20.6359 36.2186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 111.4079406 58.6834591 62.1935771 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 -- -696.4090 20.6358 36.2186 Red. masses -- 3.1297 6.1641 1.0365 Frc consts -- 0.8943 0.0015 0.0008 IR Inten -- 25.3116 1.6731 0.0194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.11 0.01 -0.04 -0.02 0.00 0.00 -0.01 2 6 0.31 0.01 0.07 0.00 0.03 -0.03 0.00 0.00 0.00 3 1 0.29 0.33 -0.16 0.02 -0.01 -0.05 0.00 0.00 -0.01 4 1 0.54 0.15 0.17 0.01 0.08 -0.05 0.00 0.01 0.00 5 6 -0.02 -0.03 -0.01 -0.05 0.04 0.04 0.00 0.00 0.01 6 6 -0.08 -0.04 0.03 -0.02 -0.07 0.01 0.00 0.00 0.00 7 8 -0.01 -0.01 0.00 -0.12 0.07 0.08 0.00 0.01 0.01 8 8 -0.02 0.01 -0.01 -0.19 -0.24 0.17 -0.01 -0.01 0.01 9 8 -0.01 0.01 0.00 0.17 0.13 -0.16 0.02 0.02 -0.02 10 8 -0.01 -0.01 0.00 0.01 -0.01 0.05 0.00 0.00 0.01 11 6 0.00 0.01 0.00 0.21 0.18 -0.19 0.00 -0.01 0.00 12 1 0.00 0.01 0.00 0.19 0.23 -0.35 0.00 -0.04 0.57 13 1 0.00 0.01 0.00 0.36 0.24 -0.12 -0.36 -0.35 -0.30 14 1 -0.01 0.01 0.00 0.13 0.09 -0.13 0.34 0.36 -0.28 15 6 0.00 -0.01 0.00 -0.08 -0.02 0.14 0.00 0.00 0.02 16 1 0.00 -0.01 0.00 -0.07 -0.03 0.14 -0.03 -0.01 0.04 17 1 0.00 0.00 0.00 -0.09 -0.09 0.19 0.00 0.00 -0.02 18 1 0.00 -0.01 0.00 -0.13 0.06 0.15 0.03 0.00 0.03 19 6 -0.06 0.08 -0.07 0.02 -0.07 -0.04 0.00 -0.01 -0.01 20 1 0.10 0.30 0.02 0.03 -0.11 -0.03 -0.01 -0.01 -0.01 21 6 0.03 -0.02 -0.12 0.03 -0.02 -0.05 0.00 0.00 0.00 22 1 -0.14 -0.32 -0.16 0.04 -0.03 -0.08 0.00 -0.01 -0.01 4 5 6 A A A Frequencies -- 38.2425 62.4177 75.1296 Red. masses -- 4.6495 1.1103 5.7093 Frc consts -- 0.0040 0.0025 0.0190 IR Inten -- 2.3965 0.0134 1.4435 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.08 -0.02 2 6 0.03 -0.04 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 3 1 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.03 0.07 -0.02 4 1 0.01 -0.06 -0.01 0.01 0.00 0.01 -0.07 -0.06 -0.06 5 6 0.02 -0.05 -0.03 -0.01 -0.01 0.00 0.13 0.01 -0.04 6 6 0.06 0.05 0.02 0.01 0.00 -0.01 -0.07 0.01 0.03 7 8 0.14 -0.07 -0.08 -0.05 -0.01 0.00 0.39 0.04 -0.09 8 8 0.07 0.11 0.01 0.03 0.02 -0.03 -0.19 -0.14 0.14 9 8 0.09 0.03 0.04 0.00 -0.01 0.00 -0.03 0.09 -0.05 10 8 -0.20 -0.03 0.00 0.02 0.00 -0.01 -0.06 -0.03 0.03 11 6 0.13 0.08 0.06 0.01 0.01 -0.02 -0.18 -0.06 0.04 12 1 0.11 0.11 0.09 0.00 0.02 0.03 -0.10 -0.19 -0.02 13 1 0.13 0.06 0.05 -0.01 -0.03 -0.05 -0.25 0.03 0.10 14 1 0.18 0.08 0.05 0.03 0.04 -0.04 -0.26 -0.12 0.09 15 6 -0.38 -0.05 -0.01 -0.02 -0.01 0.03 0.04 -0.02 0.05 16 1 -0.47 0.03 0.02 0.43 0.05 -0.30 0.36 -0.02 -0.16 17 1 -0.42 -0.20 -0.06 0.02 -0.06 0.60 0.08 0.02 0.42 18 1 -0.39 0.01 0.01 -0.55 -0.02 -0.20 -0.27 -0.05 -0.10 19 6 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.06 -0.02 20 1 0.04 -0.01 0.01 0.00 0.01 0.01 0.01 0.08 -0.02 21 6 0.02 -0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 22 1 0.02 -0.04 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.04 7 8 9 A A A Frequencies -- 93.5246 123.8099 161.1670 Red. masses -- 3.8138 4.0498 3.9625 Frc consts -- 0.0197 0.0366 0.0606 IR Inten -- 0.5481 4.8709 2.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.13 0.05 0.08 -0.07 0.04 0.05 0.02 2 6 0.02 0.05 0.12 0.06 -0.04 0.05 0.02 -0.01 0.01 3 1 0.09 0.06 -0.20 0.04 0.07 -0.06 0.00 0.15 -0.09 4 1 0.14 0.08 0.19 0.08 -0.08 0.09 0.00 0.06 -0.07 5 6 0.01 0.03 0.07 0.06 -0.05 0.01 0.00 -0.01 0.09 6 6 -0.01 -0.03 -0.07 0.05 0.08 -0.07 0.06 0.09 0.09 7 8 0.05 -0.04 0.02 -0.11 -0.08 0.03 -0.03 -0.04 0.07 8 8 -0.09 0.00 0.00 -0.04 0.01 0.01 0.06 0.04 0.08 9 8 0.11 -0.06 -0.03 0.11 0.14 -0.12 -0.01 0.15 0.02 10 8 -0.05 0.13 0.02 0.22 -0.02 -0.05 -0.03 0.06 0.05 11 6 0.13 -0.04 0.15 -0.13 -0.11 0.12 -0.16 -0.01 -0.11 12 1 0.11 -0.01 0.18 -0.01 -0.32 0.09 -0.08 -0.16 -0.18 13 1 0.07 0.04 0.19 -0.32 0.07 0.22 -0.18 -0.03 -0.13 14 1 0.22 -0.12 0.19 -0.20 -0.24 0.21 -0.33 0.05 -0.13 15 6 0.04 0.14 -0.15 -0.13 -0.06 0.03 -0.01 0.07 -0.13 16 1 0.18 0.22 -0.27 -0.29 0.02 0.10 0.03 0.17 -0.20 17 1 0.07 0.21 -0.03 -0.19 -0.32 -0.06 0.00 0.10 -0.13 18 1 -0.07 -0.01 -0.26 -0.14 0.08 0.09 -0.03 -0.06 -0.20 19 6 -0.14 -0.13 -0.09 -0.04 0.06 -0.03 0.05 -0.22 -0.03 20 1 -0.26 -0.25 -0.14 -0.11 0.09 -0.06 0.07 -0.40 -0.01 21 6 -0.10 -0.02 0.07 -0.04 0.01 0.07 0.04 -0.21 -0.10 22 1 -0.13 0.00 0.13 -0.08 0.01 0.14 0.03 -0.33 -0.22 10 11 12 A A A Frequencies -- 176.7063 249.3465 272.4676 Red. masses -- 4.8765 3.6073 5.8907 Frc consts -- 0.0897 0.1321 0.2577 IR Inten -- 3.3124 6.4470 14.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.07 -0.03 0.11 0.19 0.22 -0.19 2 6 -0.01 0.02 0.02 -0.10 -0.04 -0.08 0.12 -0.08 -0.04 3 1 0.00 0.09 -0.09 -0.12 -0.15 0.20 0.11 0.18 -0.17 4 1 -0.03 -0.02 0.01 -0.23 -0.02 -0.19 0.04 -0.12 -0.06 5 6 0.14 0.03 0.01 0.02 -0.01 0.09 0.06 -0.09 0.09 6 6 -0.08 -0.04 0.05 -0.05 -0.03 -0.05 0.02 0.08 -0.07 7 8 0.10 0.01 0.01 0.05 0.11 0.14 -0.09 -0.04 0.15 8 8 -0.07 0.00 0.04 0.04 -0.09 -0.12 -0.10 -0.06 0.05 9 8 -0.18 -0.13 0.14 0.01 0.01 -0.10 -0.15 -0.10 0.08 10 8 0.32 0.08 -0.06 0.07 0.02 0.08 -0.10 -0.09 0.13 11 6 0.03 0.09 -0.09 0.03 0.03 0.12 0.02 0.08 0.00 12 1 -0.07 0.29 -0.08 0.01 0.07 0.17 -0.07 0.25 0.03 13 1 0.23 -0.07 -0.18 -0.04 0.13 0.18 0.14 0.01 -0.03 14 1 0.08 0.20 -0.17 0.15 -0.08 0.17 0.12 0.12 -0.04 15 6 -0.15 0.03 -0.02 -0.06 0.02 -0.15 0.00 -0.08 -0.14 16 1 -0.32 0.19 0.03 -0.07 0.23 -0.23 0.05 0.07 -0.24 17 1 -0.23 -0.32 -0.07 -0.08 -0.08 -0.18 0.02 0.01 -0.17 18 1 -0.23 0.18 0.02 -0.12 -0.10 -0.24 0.00 -0.30 -0.25 19 6 -0.04 -0.09 -0.04 0.04 0.10 0.08 0.08 0.19 -0.13 20 1 -0.08 -0.22 -0.05 0.17 0.28 0.14 -0.03 0.28 -0.19 21 6 -0.04 -0.03 0.00 -0.01 -0.10 -0.10 0.07 0.02 0.03 22 1 -0.04 -0.03 -0.01 -0.03 -0.24 -0.23 0.01 0.07 0.15 13 14 15 A A A Frequencies -- 293.2972 348.5240 414.3615 Red. masses -- 4.3862 3.6333 5.2611 Frc consts -- 0.2223 0.2600 0.5322 IR Inten -- 18.8215 6.1266 1.9864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.03 -0.04 -0.05 0.02 0.07 0.10 -0.06 2 6 -0.03 -0.03 -0.04 0.07 0.03 0.02 -0.04 0.01 0.06 3 1 -0.07 -0.19 0.04 0.05 0.10 -0.10 0.08 0.13 -0.09 4 1 -0.01 -0.03 -0.02 0.20 -0.02 0.15 0.10 0.02 0.15 5 6 0.01 -0.02 0.02 0.00 -0.02 -0.08 -0.04 0.02 -0.10 6 6 0.02 -0.05 0.02 -0.02 0.00 0.05 0.14 0.08 0.06 7 8 0.03 0.13 0.10 0.00 0.20 0.04 0.00 0.18 -0.03 8 8 -0.09 0.22 0.12 0.07 -0.04 -0.03 0.18 -0.20 0.05 9 8 0.15 -0.04 0.05 -0.04 0.08 -0.02 0.06 -0.01 0.15 10 8 0.03 -0.05 0.05 0.00 -0.13 0.00 -0.01 -0.03 -0.08 11 6 0.02 -0.19 -0.18 -0.05 0.08 0.05 0.05 -0.05 -0.03 12 1 0.10 -0.34 -0.28 -0.05 0.08 0.08 0.07 -0.10 -0.07 13 1 0.05 -0.29 -0.25 -0.08 0.12 0.08 0.11 -0.14 -0.08 14 1 -0.22 -0.06 -0.24 0.00 0.03 0.08 -0.08 0.06 -0.08 15 6 -0.03 -0.05 -0.12 -0.01 -0.15 -0.12 -0.01 -0.04 -0.02 16 1 -0.03 0.10 -0.18 -0.01 -0.03 -0.18 0.00 -0.08 -0.01 17 1 -0.04 -0.08 -0.14 -0.02 -0.16 -0.14 -0.01 -0.04 -0.01 18 1 -0.06 -0.15 -0.19 -0.05 -0.24 -0.18 -0.01 0.01 -0.01 19 6 -0.03 0.09 -0.01 -0.03 -0.18 -0.02 -0.21 0.11 0.02 20 1 -0.01 0.28 0.00 -0.10 -0.47 -0.04 -0.27 0.31 -0.03 21 6 -0.02 0.08 0.01 0.02 0.16 0.09 -0.23 -0.12 -0.03 22 1 -0.02 0.13 0.06 0.12 0.42 0.24 -0.39 -0.43 -0.12 16 17 18 A A A Frequencies -- 490.6204 558.9938 590.6348 Red. masses -- 5.8553 4.0791 4.9538 Frc consts -- 0.8304 0.7510 1.0182 IR Inten -- 17.6466 5.5557 4.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.22 0.17 -0.03 0.20 0.08 -0.08 0.12 0.11 2 6 0.03 0.04 0.17 -0.07 0.17 -0.03 0.07 -0.09 -0.14 3 1 0.24 0.18 0.20 0.19 0.42 -0.11 -0.01 0.19 0.05 4 1 0.03 0.00 0.17 -0.11 0.24 -0.11 -0.23 -0.44 -0.14 5 6 -0.02 0.02 -0.11 -0.11 0.10 0.08 0.41 -0.05 -0.08 6 6 -0.01 0.01 -0.16 -0.08 0.02 0.02 -0.08 0.04 0.01 7 8 -0.01 0.17 -0.04 0.02 -0.15 -0.08 -0.11 0.00 0.07 8 8 -0.20 0.12 -0.02 0.01 -0.04 -0.07 -0.01 -0.04 -0.07 9 8 -0.02 -0.11 -0.10 0.09 -0.02 0.05 0.07 -0.01 0.04 10 8 -0.03 -0.05 -0.10 0.07 -0.08 0.14 -0.11 0.04 0.00 11 6 0.05 -0.07 -0.03 0.08 -0.09 -0.03 0.06 -0.08 -0.02 12 1 0.02 -0.01 -0.01 0.10 -0.16 -0.08 0.09 -0.14 -0.06 13 1 0.05 -0.04 -0.01 0.09 -0.15 -0.07 0.07 -0.12 -0.06 14 1 0.12 -0.10 -0.01 -0.07 -0.01 -0.07 -0.07 0.00 -0.06 15 6 0.00 -0.07 -0.03 0.00 -0.12 -0.04 0.00 0.08 0.03 16 1 0.01 -0.13 -0.01 -0.05 0.14 -0.12 0.04 -0.04 0.05 17 1 0.00 -0.06 -0.01 -0.02 -0.16 -0.12 0.02 0.15 0.06 18 1 -0.01 -0.02 -0.01 -0.01 -0.27 -0.12 0.01 0.11 0.05 19 6 0.07 -0.07 0.20 -0.03 -0.01 0.03 -0.06 -0.04 0.08 20 1 0.09 -0.32 0.21 0.00 -0.37 0.05 -0.06 -0.45 0.09 21 6 0.05 -0.19 0.08 -0.02 0.13 -0.09 -0.09 0.08 -0.03 22 1 0.00 -0.46 -0.14 0.03 0.06 -0.23 -0.07 0.15 0.03 19 20 21 A A A Frequencies -- 637.5664 667.9177 729.2626 Red. masses -- 4.4296 4.8396 4.1879 Frc consts -- 1.0609 1.2720 1.3122 IR Inten -- 32.2853 5.2012 12.7747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 0.01 -0.13 0.00 0.10 -0.16 -0.05 -0.04 2 6 0.04 0.17 -0.01 0.07 -0.07 -0.10 -0.05 0.09 0.18 3 1 -0.09 -0.44 0.26 -0.28 -0.24 0.28 -0.50 -0.28 0.14 4 1 0.23 0.19 0.11 0.38 0.12 0.03 -0.17 0.02 0.12 5 6 0.22 0.15 -0.04 -0.17 -0.09 0.06 0.13 0.09 -0.05 6 6 0.19 0.03 -0.10 0.19 0.31 -0.24 -0.08 0.16 -0.06 7 8 -0.08 -0.06 -0.09 0.07 -0.01 0.05 -0.05 0.02 -0.07 8 8 -0.02 0.03 0.11 -0.08 -0.10 0.01 -0.05 -0.08 -0.11 9 8 -0.09 -0.03 -0.05 -0.02 -0.05 0.08 0.06 0.03 0.14 10 8 -0.01 -0.05 0.14 0.03 0.03 -0.04 -0.02 -0.02 0.04 11 6 -0.05 0.06 0.01 0.03 -0.03 -0.01 0.02 -0.01 0.01 12 1 -0.09 0.14 0.07 0.03 -0.05 -0.03 0.08 -0.14 -0.07 13 1 -0.06 0.11 0.06 0.06 -0.09 -0.04 0.06 -0.13 -0.07 14 1 0.12 -0.04 0.06 -0.05 0.05 -0.05 -0.24 0.16 -0.08 15 6 0.01 -0.08 -0.02 0.00 0.05 0.01 0.00 -0.05 -0.01 16 1 -0.03 0.15 -0.10 0.00 -0.04 0.04 -0.02 0.06 -0.04 17 1 -0.01 -0.08 -0.09 0.00 0.04 0.04 0.00 -0.06 -0.04 18 1 -0.01 -0.22 -0.10 0.01 0.10 0.04 -0.01 -0.11 -0.04 19 6 -0.06 -0.01 0.10 -0.01 -0.08 0.05 0.11 -0.01 -0.13 20 1 -0.02 0.07 0.11 0.12 -0.22 0.13 0.17 0.30 -0.10 21 6 -0.11 0.03 -0.10 -0.02 0.08 -0.07 0.14 -0.12 0.12 22 1 -0.12 -0.20 -0.30 0.11 0.38 0.10 0.12 -0.15 0.09 22 23 24 A A A Frequencies -- 822.8484 864.7921 892.1090 Red. masses -- 1.5976 1.4008 1.8878 Frc consts -- 0.6373 0.6172 0.8852 IR Inten -- 15.8391 61.7042 6.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.04 0.00 0.02 0.04 -0.08 0.00 0.01 2 6 0.07 -0.01 -0.03 -0.03 -0.03 -0.02 0.12 -0.05 0.01 3 1 -0.41 -0.47 0.39 0.14 0.27 -0.17 -0.09 -0.07 0.08 4 1 0.47 0.18 0.15 0.08 0.03 0.03 -0.48 -0.28 -0.27 5 6 -0.02 0.01 0.00 0.02 0.03 -0.04 -0.07 0.04 -0.04 6 6 -0.10 -0.07 0.06 0.01 0.01 0.00 0.05 0.01 0.01 7 8 0.00 0.00 -0.02 -0.02 0.01 -0.05 -0.01 0.04 -0.09 8 8 0.00 0.01 -0.04 0.00 0.00 0.01 0.03 0.00 0.04 9 8 0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 10 8 0.01 0.00 0.02 0.01 0.00 0.06 0.03 -0.01 0.08 11 6 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 12 1 0.02 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.04 0.03 13 1 0.02 -0.03 -0.02 0.00 0.01 0.01 -0.01 0.04 0.02 14 1 -0.07 0.05 -0.02 0.06 -0.05 0.01 0.13 -0.10 0.03 15 6 0.00 0.01 0.00 0.00 0.03 0.02 0.00 0.04 0.03 16 1 -0.01 0.05 -0.01 -0.03 0.17 -0.03 -0.04 0.27 -0.05 17 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.02 -0.05 18 1 0.00 -0.03 -0.01 0.00 -0.06 -0.03 0.00 -0.12 -0.05 19 6 0.01 0.02 0.03 -0.02 -0.06 0.00 0.01 0.09 -0.03 20 1 -0.03 -0.17 0.01 0.14 0.52 0.07 -0.14 -0.51 -0.09 21 6 -0.07 -0.07 -0.04 -0.03 -0.11 -0.02 -0.01 -0.07 0.03 22 1 0.01 0.24 0.18 0.21 0.57 0.36 -0.15 0.00 0.31 25 26 27 A A A Frequencies -- 920.8487 936.8349 946.7654 Red. masses -- 2.9727 2.1128 1.7100 Frc consts -- 1.4852 1.0926 0.9031 IR Inten -- 68.3879 0.7313 10.4029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 0.01 0.02 -0.10 -0.01 0.05 0.05 0.00 2 6 -0.03 0.12 0.07 0.04 0.08 0.03 0.15 0.06 0.00 3 1 -0.36 -0.03 0.07 0.41 0.07 -0.11 -0.20 -0.21 0.20 4 1 -0.03 0.21 0.00 -0.28 0.10 -0.23 -0.56 -0.15 -0.39 5 6 0.07 0.01 0.07 0.02 0.04 0.06 -0.04 0.02 0.04 6 6 0.03 0.05 0.09 0.02 -0.05 -0.07 -0.02 -0.02 0.01 7 8 0.01 -0.03 0.08 0.01 -0.01 0.03 0.01 -0.01 0.01 8 8 0.07 0.01 0.09 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 9 8 -0.07 -0.04 -0.11 0.04 0.02 0.07 0.00 0.00 0.00 10 8 -0.04 0.02 -0.11 -0.02 0.01 -0.06 0.00 0.01 -0.03 11 6 0.06 -0.10 -0.05 -0.05 0.08 0.03 0.00 0.00 0.00 12 1 -0.05 0.09 0.07 0.02 -0.05 -0.04 0.01 -0.01 -0.01 13 1 -0.01 0.08 0.06 -0.01 -0.03 -0.03 0.01 -0.01 -0.01 14 1 0.41 -0.33 0.08 -0.25 0.20 -0.04 -0.03 0.02 -0.01 15 6 0.00 -0.10 -0.05 0.00 -0.07 -0.03 0.00 -0.04 -0.02 16 1 0.06 -0.40 0.06 0.04 -0.26 0.03 0.03 -0.14 0.01 17 1 0.01 -0.05 0.06 0.01 -0.04 0.04 0.01 0.00 0.02 18 1 0.00 0.13 0.06 0.00 0.08 0.03 0.01 0.02 0.02 19 6 0.02 0.06 -0.09 0.01 0.10 0.06 -0.06 -0.13 0.01 20 1 0.07 -0.14 -0.05 -0.06 -0.32 0.03 0.04 0.54 0.04 21 6 -0.02 -0.05 -0.04 -0.05 -0.11 -0.06 -0.03 0.04 0.00 22 1 0.12 0.32 0.15 0.13 0.44 0.26 -0.08 -0.01 0.03 28 29 30 A A A Frequencies -- 1063.9879 1069.2987 1087.0235 Red. masses -- 1.2831 1.2551 1.4668 Frc consts -- 0.8558 0.8455 1.0212 IR Inten -- 3.0455 3.9208 18.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.07 3 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.07 0.04 4 1 0.02 -0.04 0.04 -0.01 -0.01 0.00 -0.16 -0.22 0.09 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.09 -0.03 6 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.04 0.03 -0.03 0.00 0.00 0.01 10 8 0.06 0.03 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 11 6 0.00 0.00 0.00 -0.08 -0.08 0.07 0.00 -0.01 -0.01 12 1 -0.01 0.01 0.00 -0.35 0.53 -0.14 -0.01 0.02 0.02 13 1 0.01 0.00 0.00 0.60 -0.34 -0.07 -0.02 0.03 0.02 14 1 0.02 0.00 0.00 0.12 0.20 -0.13 0.05 -0.04 0.01 15 6 -0.13 -0.05 0.03 0.00 0.00 0.00 0.00 0.09 0.05 16 1 0.25 -0.26 -0.10 -0.01 0.01 0.00 -0.02 0.24 -0.04 17 1 0.09 0.76 -0.02 0.00 -0.02 0.00 -0.01 0.05 -0.06 18 1 0.26 -0.42 -0.02 0.00 0.01 0.00 0.01 -0.15 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 20 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.27 0.02 -0.12 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 22 1 0.01 0.00 -0.01 0.01 0.01 -0.01 0.56 0.27 -0.54 31 32 33 A A A Frequencies -- 1103.0672 1112.2087 1113.6038 Red. masses -- 3.3457 3.1998 1.6262 Frc consts -- 2.3985 2.3321 1.1882 IR Inten -- 11.9097 49.6948 4.5037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.01 0.01 -0.01 -0.02 0.05 -0.05 -0.06 2 6 0.04 -0.06 -0.07 0.01 -0.03 -0.01 0.00 0.05 0.03 3 1 0.15 0.04 -0.10 -0.01 0.03 -0.05 0.12 -0.02 -0.06 4 1 0.07 0.16 -0.16 0.02 -0.18 0.09 -0.08 -0.02 0.00 5 6 -0.01 0.05 0.02 -0.02 -0.04 -0.03 0.00 -0.03 0.00 6 6 -0.06 0.06 0.00 -0.03 0.04 0.02 -0.03 0.02 0.00 7 8 0.00 0.01 -0.03 0.00 0.01 0.01 0.01 -0.01 0.02 8 8 -0.04 -0.01 -0.05 -0.01 -0.01 -0.02 -0.02 -0.01 -0.03 9 8 -0.13 0.19 0.06 0.10 -0.06 0.04 -0.01 0.07 0.07 10 8 0.00 0.06 0.02 -0.04 0.24 -0.01 0.00 -0.07 -0.04 11 6 0.16 -0.20 -0.04 -0.11 0.04 -0.08 0.01 -0.07 -0.06 12 1 -0.04 0.13 0.07 -0.16 0.18 0.13 -0.11 0.18 0.12 13 1 0.04 0.05 0.09 -0.09 0.23 0.09 -0.04 0.16 0.10 14 1 0.25 -0.19 0.02 0.36 -0.26 0.07 0.30 -0.23 0.05 15 6 0.01 -0.07 -0.03 0.07 -0.24 0.09 -0.01 0.08 0.03 16 1 0.00 -0.13 0.03 -0.09 0.46 -0.09 0.00 0.12 -0.02 17 1 0.01 -0.06 0.04 0.01 -0.23 -0.14 -0.01 0.03 -0.05 18 1 -0.02 0.10 0.04 -0.06 -0.31 -0.06 0.01 -0.10 -0.04 19 6 0.01 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.02 20 1 -0.65 0.09 -0.26 0.05 -0.02 0.05 0.65 -0.11 0.36 21 6 0.03 -0.03 0.04 -0.01 0.00 0.00 -0.04 0.02 -0.03 22 1 0.16 -0.03 -0.14 0.09 0.02 -0.13 -0.23 -0.04 0.19 34 35 36 A A A Frequencies -- 1120.5850 1131.1309 1178.4605 Red. masses -- 1.9336 1.4372 2.6751 Frc consts -- 1.4306 1.0834 2.1889 IR Inten -- 97.4946 33.9299 178.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 0.04 0.08 -0.13 -0.07 2 6 0.01 -0.02 -0.02 -0.01 0.00 -0.03 0.07 0.02 -0.01 3 1 0.01 0.00 0.03 0.01 0.01 0.04 -0.52 0.35 -0.50 4 1 0.03 0.05 -0.03 0.03 0.54 -0.32 -0.02 0.18 -0.16 5 6 0.00 0.04 0.01 0.04 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.02 0.02 0.00 0.00 0.01 0.00 -0.10 0.20 0.12 7 8 -0.01 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 8 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 8 0.11 -0.06 0.06 0.03 -0.02 0.01 0.01 -0.10 -0.10 10 8 0.02 -0.06 0.06 -0.02 -0.06 -0.10 0.01 -0.02 0.01 11 6 -0.13 0.04 -0.09 -0.03 0.01 -0.02 -0.01 0.04 0.03 12 1 -0.20 0.24 0.15 -0.04 0.04 0.02 0.10 -0.17 -0.15 13 1 -0.10 0.26 0.11 -0.01 0.04 0.01 0.03 -0.20 -0.14 14 1 0.40 -0.30 0.08 0.07 -0.05 0.01 -0.03 0.01 0.01 15 6 -0.03 0.07 -0.09 0.00 0.05 0.08 0.00 0.02 -0.01 16 1 0.04 -0.42 0.09 0.01 0.32 -0.09 -0.01 -0.03 0.01 17 1 0.01 0.07 0.16 -0.02 0.01 -0.17 0.00 0.00 0.03 18 1 0.01 0.36 0.10 0.01 -0.35 -0.12 0.00 0.06 0.01 19 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.03 0.14 20 1 -0.27 0.06 -0.13 -0.37 0.08 -0.20 0.03 -0.05 0.13 21 6 0.02 -0.01 0.02 0.04 0.00 0.02 -0.03 -0.01 0.02 22 1 0.07 0.00 -0.05 -0.18 -0.09 0.23 -0.02 -0.06 -0.05 37 38 39 A A A Frequencies -- 1220.2639 1234.4971 1237.6622 Red. masses -- 1.8215 1.4267 1.0854 Frc consts -- 1.5981 1.2810 0.9796 IR Inten -- 114.1049 66.1353 74.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 0.15 0.00 -0.01 0.01 0.04 0.00 -0.01 -0.01 3 1 0.04 -0.01 0.04 0.15 -0.11 0.11 -0.05 0.03 -0.03 4 1 -0.02 -0.35 0.29 -0.07 0.51 -0.35 0.02 -0.11 0.07 5 6 -0.02 -0.12 -0.06 0.01 -0.13 -0.09 0.00 0.04 0.02 6 6 -0.02 0.04 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 8 0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 10 8 0.01 0.01 0.03 0.01 0.03 0.06 0.00 -0.01 -0.01 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.04 -0.04 0.03 12 1 0.02 -0.04 -0.03 0.07 -0.14 -0.15 0.10 -0.22 -0.36 13 1 0.02 0.02 0.02 0.02 0.16 0.13 -0.04 0.33 0.26 14 1 0.04 0.03 -0.03 0.17 0.22 -0.16 0.41 0.42 -0.32 15 6 0.00 0.00 -0.01 0.01 -0.02 -0.05 -0.02 0.00 0.02 16 1 -0.08 0.06 0.03 -0.30 0.10 0.14 0.24 0.00 -0.16 17 1 0.02 0.04 0.13 0.08 0.16 0.40 -0.05 -0.13 -0.18 18 1 0.04 0.07 0.04 0.07 0.03 0.03 0.09 0.07 0.08 19 6 0.07 -0.02 0.00 -0.04 0.01 -0.01 0.01 0.00 0.00 20 1 -0.39 0.12 -0.26 0.10 -0.05 0.06 -0.01 0.01 0.00 21 6 0.02 0.00 -0.12 0.01 0.00 0.02 0.00 0.00 0.00 22 1 -0.44 -0.06 0.48 0.06 0.01 -0.04 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1239.3583 1245.8879 1250.1611 Red. masses -- 1.0988 1.0643 1.1971 Frc consts -- 0.9944 0.9733 1.1023 IR Inten -- 15.5424 21.4236 72.3911 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 -0.01 0.00 0.00 2 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.02 3 1 -0.06 0.04 -0.04 -0.13 0.07 -0.08 -0.10 0.07 -0.07 4 1 0.02 -0.15 0.10 0.00 -0.01 0.01 0.04 -0.19 0.13 5 6 0.00 0.04 0.03 0.00 0.01 0.00 0.00 0.08 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 10 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.05 11 6 -0.01 -0.01 0.01 -0.02 -0.03 -0.06 0.00 0.00 0.00 12 1 0.02 -0.05 -0.11 0.06 -0.17 0.62 -0.01 0.03 -0.07 13 1 -0.02 0.09 0.07 0.51 0.32 0.28 -0.07 0.00 -0.01 14 1 0.12 0.11 -0.09 -0.25 0.18 -0.12 0.05 0.00 -0.01 15 6 0.06 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 16 1 -0.43 -0.20 0.38 -0.02 0.01 0.01 -0.27 0.21 0.06 17 1 0.08 0.27 -0.03 0.00 -0.01 0.04 0.03 -0.14 0.66 18 1 -0.51 -0.25 -0.34 0.03 -0.02 0.00 0.48 -0.30 0.04 19 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 20 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1291.3364 1333.6659 1336.7280 Red. masses -- 1.4336 1.1897 1.2623 Frc consts -- 1.4085 1.2467 1.3290 IR Inten -- 165.4800 31.6675 129.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.02 3 1 0.69 -0.33 0.35 -0.05 0.03 -0.03 0.20 -0.09 0.09 4 1 0.02 -0.13 0.07 0.01 -0.05 0.03 0.01 -0.05 0.03 5 6 0.00 0.05 0.04 0.00 0.04 0.02 0.00 0.03 0.02 6 6 -0.07 0.12 0.08 0.01 -0.02 -0.01 -0.03 0.06 0.04 7 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 8 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 8 -0.01 -0.03 -0.04 -0.01 0.02 0.01 0.03 -0.05 -0.03 10 8 0.00 -0.01 -0.02 0.00 -0.05 -0.03 0.00 -0.03 -0.02 11 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.05 -0.05 0.00 12 1 0.14 -0.28 0.05 0.10 -0.20 -0.01 -0.22 0.45 0.02 13 1 0.27 -0.11 -0.05 0.18 -0.12 -0.07 -0.39 0.27 0.16 14 1 0.12 -0.07 0.03 0.18 -0.12 0.07 -0.41 0.27 -0.16 15 6 0.00 0.01 0.00 0.01 -0.08 -0.01 0.00 -0.03 0.00 16 1 0.00 -0.04 0.02 -0.15 0.48 -0.13 -0.07 0.21 -0.06 17 1 -0.01 -0.07 0.02 0.12 0.50 0.01 0.05 0.21 0.01 18 1 0.03 -0.09 -0.03 -0.11 0.49 0.19 -0.05 0.21 0.08 19 6 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 21 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.04 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1419.8568 1476.0388 1515.9261 Red. masses -- 7.6781 7.5282 6.3873 Frc consts -- 9.1200 9.6635 8.6482 IR Inten -- 29.0066 16.4974 22.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 0.20 0.25 -0.13 0.36 0.06 -0.05 0.15 2 6 -0.09 -0.29 0.33 0.02 0.20 -0.27 0.02 -0.13 0.15 3 1 -0.39 -0.07 0.10 -0.35 0.15 0.02 0.17 0.08 0.04 4 1 -0.25 0.04 -0.02 0.10 -0.12 0.01 -0.09 0.27 -0.14 5 6 0.04 0.11 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 6 6 -0.04 0.09 0.03 -0.01 0.03 0.00 0.00 0.02 0.02 7 8 -0.02 0.03 -0.04 0.01 -0.02 0.03 -0.01 0.02 -0.03 8 8 -0.04 0.00 -0.04 -0.04 0.01 -0.04 -0.03 0.00 -0.02 9 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.01 0.03 0.00 0.00 -0.01 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 6 -0.24 0.06 -0.16 -0.18 0.10 -0.35 0.41 -0.04 -0.19 20 1 -0.04 -0.26 -0.06 0.31 -0.22 -0.03 0.05 0.14 -0.40 21 6 0.18 0.13 -0.33 -0.05 -0.13 0.28 -0.45 0.11 0.00 22 1 0.01 0.29 0.08 0.24 -0.07 -0.18 -0.16 0.13 -0.39 49 50 51 A A A Frequencies -- 1792.0039 1814.4327 2671.0859 Red. masses -- 12.7519 12.7098 1.0910 Frc consts -- 24.1270 24.6530 4.5862 IR Inten -- 232.7499 690.9454 71.8688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.07 0.05 -0.03 0.00 0.00 0.00 2 6 -0.01 0.07 -0.02 -0.02 0.06 -0.02 0.00 0.00 0.00 3 1 -0.07 0.01 -0.02 0.06 -0.07 0.01 0.00 0.00 0.00 4 1 0.06 -0.03 0.03 0.05 -0.03 0.02 0.00 0.00 0.01 5 6 0.14 -0.36 0.56 0.09 -0.24 0.37 0.00 0.00 0.00 6 6 -0.32 0.01 -0.32 0.48 -0.04 0.48 0.00 0.00 0.00 7 8 -0.09 0.21 -0.38 -0.06 0.14 -0.25 0.00 0.00 0.00 8 8 0.20 0.01 0.22 -0.30 -0.01 -0.33 0.00 0.00 0.00 9 8 0.01 0.01 0.02 -0.02 -0.01 -0.03 0.00 0.00 0.00 10 8 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 12 1 0.01 -0.02 -0.03 -0.01 0.03 0.04 0.11 0.05 0.01 13 1 0.00 -0.02 -0.02 0.00 0.05 0.03 0.01 0.06 -0.09 14 1 0.05 -0.04 0.01 -0.08 0.06 -0.01 0.00 0.00 0.01 15 6 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.06 -0.01 0.06 16 1 -0.02 0.10 -0.02 -0.01 0.07 -0.01 -0.07 -0.03 -0.04 17 1 0.01 0.04 0.03 0.01 0.02 0.02 0.58 -0.14 -0.03 18 1 0.03 0.05 0.04 0.02 0.03 0.02 0.26 0.32 -0.66 19 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 21 6 0.01 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 22 1 -0.02 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2672.5040 2688.5557 2690.9773 Red. masses -- 1.0906 1.0915 1.0921 Frc consts -- 4.5895 4.6485 4.6593 IR Inten -- 44.8412 64.5732 59.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.05 0.04 0.00 0.00 0.00 0.03 0.03 0.08 12 1 0.62 0.31 0.04 -0.01 0.00 0.00 -0.41 -0.21 0.03 13 1 0.05 0.40 -0.57 0.00 -0.01 0.02 0.07 0.29 -0.34 14 1 -0.03 -0.03 0.02 0.00 0.01 0.01 -0.06 -0.42 -0.63 15 6 0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 1 0.02 0.01 0.02 0.37 0.26 0.59 0.00 0.00 0.01 17 1 -0.08 0.02 0.00 0.54 -0.13 -0.09 0.02 0.00 0.00 18 1 -0.05 -0.06 0.11 -0.16 -0.14 0.28 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2701.0128 2714.4292 2755.0725 Red. masses -- 1.0702 1.0696 1.0225 Frc consts -- 4.6003 4.6433 4.5729 IR Inten -- 112.0941 187.1182 21.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.02 0.04 -0.03 -0.05 0.00 0.00 0.00 3 1 -0.08 0.63 0.71 -0.02 0.18 0.21 0.00 -0.01 -0.01 4 1 0.15 -0.12 -0.20 -0.51 0.43 0.69 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.34 0.21 0.51 17 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.55 0.11 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.19 -0.43 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.09 0.00 0.00 0.01 0.01 0.00 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.04 -0.03 0.03 -0.02 0.01 -0.01 58 59 60 A A A Frequencies -- 2756.9403 2764.7029 2774.0145 Red. masses -- 1.0223 1.0760 1.0846 Frc consts -- 4.5780 4.8456 4.9175 IR Inten -- 28.0874 109.2919 159.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.01 0.01 0.01 -0.06 -0.07 0.00 -0.01 -0.02 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.48 0.26 0.01 0.01 0.00 0.00 0.02 0.01 0.00 13 1 -0.06 -0.31 0.44 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.07 -0.34 -0.54 0.00 -0.01 -0.01 0.00 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.02 -0.04 0.00 0.00 -0.01 -0.02 -0.01 -0.02 17 1 0.04 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 1 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 -0.03 0.00 0.06 -0.02 0.00 0.04 20 1 -0.02 0.00 0.03 0.40 -0.03 -0.75 0.24 -0.02 -0.45 21 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.05 -0.04 0.03 22 1 0.02 -0.01 0.01 0.36 -0.27 0.25 -0.60 0.44 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1518.507722237.890022797.14763 X 0.99911 -0.04108 -0.00917 Y 0.04132 0.99878 0.02716 Z 0.00804 -0.02751 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05704 0.03870 0.03097 Rotational constants (GHZ): 1.18850 0.80645 0.64521 1 imaginary frequencies ignored. Zero-point vibrational energy 406739.4 (Joules/Mol) 97.21306 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.69 52.11 55.02 89.81 108.09 (Kelvin) 134.56 178.13 231.88 254.24 358.75 392.02 421.99 501.45 596.17 705.89 804.27 849.79 917.31 960.98 1049.24 1183.89 1244.24 1283.54 1324.89 1347.89 1362.18 1530.84 1538.48 1563.98 1587.07 1600.22 1602.23 1612.27 1627.44 1695.54 1755.69 1776.16 1780.72 1783.16 1792.55 1798.70 1857.94 1918.85 1923.25 2042.85 2123.69 2181.08 2578.29 2610.56 3843.09 3845.13 3868.23 3871.71 3886.15 3905.45 3963.93 3966.62 3977.79 3991.18 Zero-point correction= 0.154919 (Hartree/Particle) Thermal correction to Energy= 0.168291 Thermal correction to Enthalpy= 0.169235 Thermal correction to Gibbs Free Energy= 0.111980 Sum of electronic and zero-point Energies= 0.006471 Sum of electronic and thermal Energies= 0.019843 Sum of electronic and thermal Enthalpies= 0.020787 Sum of electronic and thermal Free Energies= -0.036468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.604 45.059 120.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.631 Vibrational 103.827 39.098 48.571 Vibration 1 0.593 1.986 6.572 Vibration 2 0.594 1.982 5.456 Vibration 3 0.594 1.982 5.348 Vibration 4 0.597 1.972 4.379 Vibration 5 0.599 1.966 4.014 Vibration 6 0.603 1.954 3.585 Vibration 7 0.610 1.929 3.040 Vibration 8 0.622 1.890 2.536 Vibration 9 0.628 1.871 2.363 Vibration 10 0.662 1.764 1.735 Vibration 11 0.675 1.724 1.581 Vibration 12 0.688 1.686 1.455 Vibration 13 0.726 1.578 1.173 Vibration 14 0.778 1.439 0.911 Vibration 15 0.846 1.271 0.682 Vibration 16 0.915 1.120 0.526 Vibration 17 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.311077D-51 -51.507132 -118.599555 Total V=0 0.562923D+20 19.750449 45.477089 Vib (Bot) 0.323359D-65 -65.490315 -150.797023 Vib (Bot) 1 0.100379D+02 1.001641 2.306364 Vib (Bot) 2 0.571422D+01 0.756957 1.742958 Vib (Bot) 3 0.541103D+01 0.733280 1.688439 Vib (Bot) 4 0.330745D+01 0.519494 1.196179 Vib (Bot) 5 0.274318D+01 0.438255 1.009119 Vib (Bot) 6 0.219703D+01 0.341836 0.787107 Vib (Bot) 7 0.164910D+01 0.217246 0.500228 Vib (Bot) 8 0.125393D+01 0.098275 0.226286 Vib (Bot) 9 0.113792D+01 0.056110 0.129199 Vib (Bot) 10 0.782975D+00 -0.106252 -0.244654 Vib (Bot) 11 0.708406D+00 -0.149718 -0.344738 Vib (Bot) 12 0.650835D+00 -0.186529 -0.429499 Vib (Bot) 13 0.529880D+00 -0.275822 -0.635104 Vib (Bot) 14 0.425578D+00 -0.371021 -0.854307 Vib (Bot) 15 0.337769D+00 -0.471381 -1.085394 Vib (Bot) 16 0.278312D+00 -0.555468 -1.279012 Vib (Bot) 17 0.255244D+00 -0.593044 -1.365534 Vib (V=0) 0.585149D+06 5.767266 13.279622 Vib (V=0) 1 0.105503D+02 1.023265 2.356155 Vib (V=0) 2 0.623606D+01 0.794910 1.830348 Vib (V=0) 3 0.593408D+01 0.773353 1.780712 Vib (V=0) 4 0.384503D+01 0.584900 1.346782 Vib (V=0) 5 0.328838D+01 0.516982 1.190395 Vib (V=0) 6 0.275321D+01 0.439839 1.012767 Vib (V=0) 7 0.222323D+01 0.346984 0.798961 Vib (V=0) 8 0.184994D+01 0.267159 0.615156 Vib (V=0) 9 0.174292D+01 0.241278 0.555563 Vib (V=0) 10 0.142900D+01 0.155034 0.356978 Vib (V=0) 11 0.136709D+01 0.135796 0.312682 Vib (V=0) 12 0.132072D+01 0.120812 0.278179 Vib (V=0) 13 0.122854D+01 0.089390 0.205828 Vib (V=0) 14 0.115659D+01 0.063181 0.145480 Vib (V=0) 15 0.110340D+01 0.042732 0.098393 Vib (V=0) 16 0.107224D+01 0.030292 0.069749 Vib (V=0) 17 0.106138D+01 0.025872 0.059572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.110365D+07 6.042832 13.914135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006109 0.000000773 0.000005634 2 6 0.000003945 -0.000005707 -0.000009707 3 1 0.000000206 0.000001693 0.000001414 4 1 -0.000000563 0.000000516 0.000000505 5 6 -0.000001495 0.000000153 0.000002373 6 6 -0.000000705 -0.000001185 0.000001001 7 8 -0.000000114 -0.000000727 -0.000000622 8 8 0.000000499 0.000000848 0.000000343 9 8 0.000000733 0.000000932 0.000001166 10 8 0.000000398 0.000000103 -0.000000537 11 6 -0.000000511 -0.000000217 -0.000001110 12 1 0.000000020 -0.000000331 -0.000000142 13 1 0.000000291 -0.000000263 -0.000000085 14 1 -0.000000377 0.000000619 0.000000155 15 6 -0.000000217 0.000000137 0.000000199 16 1 0.000000069 -0.000000104 -0.000000022 17 1 0.000000019 0.000000250 -0.000000217 18 1 -0.000000173 0.000000001 0.000000109 19 6 -0.000004660 0.000003628 -0.000004013 20 1 -0.000000316 -0.000000897 -0.000000754 21 6 0.000008568 -0.000000586 0.000004250 22 1 0.000000490 0.000000362 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009707 RMS 0.000002403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006330 RMS 0.000001302 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 --- -0.06946 0.00016 0.00057 0.00080 0.00333 Eigenvalues --- 0.00781 0.01195 0.01263 0.01428 0.01595 Eigenvalues --- 0.02068 0.02275 0.02759 0.03509 0.03691 Eigenvalues --- 0.04010 0.04090 0.04677 0.06004 0.06023 Eigenvalues --- 0.06046 0.06052 0.06346 0.07901 0.08671 Eigenvalues --- 0.08903 0.11291 0.11427 0.13091 0.13575 Eigenvalues --- 0.14244 0.14276 0.14735 0.14822 0.14930 Eigenvalues --- 0.16920 0.17925 0.21563 0.21880 0.25787 Eigenvalues --- 0.25861 0.25908 0.26047 0.26280 0.26324 Eigenvalues --- 0.26722 0.27191 0.27690 0.27719 0.34165 Eigenvalues --- 0.35156 0.36806 0.37311 0.41698 0.43086 Eigenvalues --- 0.50111 0.50993 0.52907 0.91076 0.91858 Eigenvectors required to have negative eigenvalues: R1 D32 D19 D33 D18 1 0.66415 0.25226 0.24128 0.20971 0.19031 R7 R4 A2 A7 R21 1 -0.16044 -0.15314 0.15016 0.13800 0.13581 Angle between quadratic step and forces= 87.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019762 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98834 0.00001 0.00000 -0.00003 -0.00003 3.98831 R2 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R3 2.80572 0.00000 0.00000 0.00000 0.00000 2.80572 R4 2.68609 0.00000 0.00000 0.00003 0.00003 2.68612 R5 2.07099 0.00000 0.00000 0.00000 0.00000 2.07098 R6 2.80187 0.00000 0.00000 0.00000 0.00000 2.80187 R7 2.69118 -0.00001 0.00000 0.00000 0.00000 2.69118 R8 2.28659 0.00000 0.00000 0.00000 0.00000 2.28659 R9 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R10 2.28362 0.00000 0.00000 0.00000 0.00000 2.28362 R11 2.60664 0.00000 0.00000 0.00000 0.00000 2.60664 R12 2.74648 0.00000 0.00000 0.00000 0.00000 2.74648 R13 2.74734 0.00000 0.00000 0.00000 0.00000 2.74734 R14 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 R15 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R16 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R17 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R18 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R19 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R20 2.03520 0.00000 0.00000 0.00000 0.00000 2.03520 R21 2.62352 0.00001 0.00000 0.00000 0.00000 2.62352 R22 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 A1 1.47514 0.00000 0.00000 0.00003 0.00003 1.47517 A2 2.31543 0.00000 0.00000 -0.00003 -0.00003 2.31540 A3 1.30250 0.00000 0.00000 0.00000 0.00000 1.30250 A4 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94953 A5 2.13042 0.00000 0.00000 0.00001 0.00001 2.13043 A6 2.13379 0.00000 0.00000 0.00000 0.00000 2.13380 A7 2.18095 0.00000 0.00000 -0.00004 -0.00004 2.18092 A8 1.59388 0.00000 0.00000 0.00000 0.00000 1.59388 A9 1.29609 0.00000 0.00000 0.00001 0.00001 1.29610 A10 1.95865 0.00000 0.00000 0.00000 0.00000 1.95864 A11 2.09406 0.00000 0.00000 0.00001 0.00001 2.09407 A12 2.17270 0.00000 0.00000 0.00000 0.00000 2.17271 A13 2.23429 0.00000 0.00000 -0.00001 -0.00001 2.23429 A14 1.91446 0.00000 0.00000 0.00001 0.00001 1.91446 A15 2.13193 0.00000 0.00000 0.00000 0.00000 2.13193 A16 2.23132 0.00000 0.00000 0.00000 0.00000 2.23133 A17 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A18 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A19 2.02901 0.00000 0.00000 0.00000 0.00000 2.02902 A20 2.03278 0.00000 0.00000 0.00001 0.00001 2.03279 A21 1.91704 0.00000 0.00000 -0.00003 -0.00003 1.91700 A22 1.90703 0.00000 0.00000 0.00003 0.00003 1.90706 A23 1.79059 0.00000 0.00000 0.00001 0.00001 1.79060 A24 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A25 1.95616 0.00000 0.00000 0.00000 0.00000 1.95615 A26 1.95823 0.00000 0.00000 0.00000 0.00000 1.95823 A27 1.79315 0.00000 0.00000 0.00001 0.00001 1.79316 A28 1.88467 0.00000 0.00000 -0.00003 -0.00003 1.88464 A29 1.93190 0.00000 0.00000 0.00002 0.00002 1.93192 A30 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A31 1.95528 0.00000 0.00000 0.00000 0.00000 1.95527 A32 1.93754 0.00000 0.00000 0.00000 0.00000 1.93754 A33 2.20622 0.00000 0.00000 0.00001 0.00001 2.20623 A34 1.80189 0.00000 0.00000 -0.00001 -0.00001 1.80189 A35 2.26984 0.00000 0.00000 0.00000 0.00000 2.26984 A36 1.80789 0.00000 0.00000 -0.00001 -0.00001 1.80789 A37 2.20140 0.00000 0.00000 0.00000 0.00000 2.20140 A38 2.26732 0.00000 0.00000 0.00001 0.00001 2.26733 D1 -0.07818 0.00000 0.00000 -0.00002 -0.00002 -0.07820 D2 -2.14705 0.00000 0.00000 0.00000 0.00000 -2.14704 D3 1.94425 0.00000 0.00000 0.00000 0.00000 1.94425 D4 1.92245 0.00000 0.00000 -0.00001 -0.00001 1.92244 D5 -0.14641 0.00000 0.00000 0.00001 0.00001 -0.14640 D6 -2.33830 0.00000 0.00000 0.00000 0.00000 -2.33829 D7 -2.26706 0.00000 0.00000 -0.00001 -0.00001 -2.26707 D8 1.94726 0.00000 0.00000 0.00001 0.00001 1.94727 D9 -0.24463 0.00000 0.00000 0.00000 0.00000 -0.24462 D10 -1.85065 0.00000 0.00000 0.00017 0.00017 -1.85048 D11 1.29762 0.00000 0.00000 0.00015 0.00015 1.29777 D12 -0.05088 0.00000 0.00000 0.00019 0.00019 -0.05069 D13 3.09739 0.00000 0.00000 0.00017 0.00017 3.09756 D14 2.70575 0.00000 0.00000 0.00019 0.00019 2.70594 D15 -0.42917 0.00000 0.00000 0.00017 0.00017 -0.42900 D16 -2.79233 0.00000 0.00000 -0.00003 -0.00003 -2.79236 D17 0.24820 0.00000 0.00000 0.00000 0.00000 0.24819 D18 2.21335 0.00000 0.00000 -0.00007 -0.00007 2.21328 D19 -1.02931 0.00000 0.00000 -0.00004 -0.00004 -1.02935 D20 -0.50389 0.00000 0.00000 -0.00007 -0.00007 -0.50396 D21 2.53663 0.00000 0.00000 -0.00004 -0.00004 2.53659 D22 1.49830 0.00000 0.00000 0.00001 0.00001 1.49831 D23 -1.71898 0.00000 0.00000 0.00000 0.00000 -1.71898 D24 -0.75221 0.00000 0.00000 0.00005 0.00005 -0.75215 D25 2.31370 0.00000 0.00000 0.00005 0.00005 2.31375 D26 2.75040 0.00000 0.00000 0.00002 0.00002 2.75042 D27 -0.46688 0.00000 0.00000 0.00002 0.00002 -0.46687 D28 0.24853 0.00000 0.00000 0.00000 0.00000 0.24853 D29 -2.77978 0.00000 0.00000 -0.00003 -0.00003 -2.77981 D30 2.37168 0.00000 0.00000 -0.00004 -0.00004 2.37164 D31 -0.65663 0.00000 0.00000 -0.00007 -0.00007 -0.65670 D32 -1.15701 0.00000 0.00000 -0.00001 -0.00001 -1.15701 D33 2.09787 0.00000 0.00000 -0.00004 -0.00004 2.09783 D34 3.09881 0.00000 0.00000 -0.00002 -0.00002 3.09880 D35 -0.11320 0.00000 0.00000 -0.00002 -0.00002 -0.11322 D36 -3.13461 0.00000 0.00000 -0.00008 -0.00008 -3.13469 D37 0.01317 0.00000 0.00000 -0.00009 -0.00009 0.01308 D38 -0.99985 0.00000 0.00000 -0.00054 -0.00054 -1.00040 D39 1.11959 0.00000 0.00000 -0.00054 -0.00054 1.11905 D40 -3.08280 0.00000 0.00000 -0.00053 -0.00053 -3.08333 D41 2.82018 0.00000 0.00000 -0.00038 -0.00038 2.81979 D42 -1.39431 0.00000 0.00000 -0.00039 -0.00039 -1.39470 D43 0.72988 0.00000 0.00000 -0.00039 -0.00039 0.72949 D44 -0.36949 0.00000 0.00000 0.00001 0.00001 -0.36948 D45 2.65279 0.00000 0.00000 0.00004 0.00004 2.65283 D46 2.66582 0.00000 0.00000 0.00004 0.00004 2.66586 D47 -0.59509 0.00000 0.00000 0.00007 0.00007 -0.59501 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-3.480781D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4847 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4214 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4827 -DE/DX = 0.0 ! ! R7 R(2,21) 1.4241 -DE/DX = 0.0 ! ! R8 R(5,7) 1.21 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3778 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2084 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3794 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4534 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4538 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0944 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0958 -DE/DX = 0.0 ! ! R20 R(19,20) 1.077 -DE/DX = 0.0 ! ! R21 R(19,21) 1.3883 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0753 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.5194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 132.6641 -DE/DX = 0.0 ! ! A3 A(2,1,19) 74.6276 -DE/DX = 0.0 ! ! A4 A(3,1,6) 111.7007 -DE/DX = 0.0 ! ! A5 A(3,1,19) 122.0641 -DE/DX = 0.0 ! ! A6 A(6,1,19) 122.2574 -DE/DX = 0.0 ! ! A7 A(1,2,4) 124.9595 -DE/DX = 0.0 ! ! A8 A(1,2,5) 91.3226 -DE/DX = 0.0 ! ! A9 A(1,2,21) 74.2604 -DE/DX = 0.0 ! ! A10 A(4,2,5) 112.2221 -DE/DX = 0.0 ! ! A11 A(4,2,21) 119.9807 -DE/DX = 0.0 ! ! A12 A(5,2,21) 124.4867 -DE/DX = 0.0 ! ! A13 A(2,5,7) 128.0156 -DE/DX = 0.0 ! ! A14 A(2,5,10) 109.6902 -DE/DX = 0.0 ! ! A15 A(7,5,10) 122.1503 -DE/DX = 0.0 ! ! A16 A(1,6,8) 127.8454 -DE/DX = 0.0 ! ! A17 A(1,6,9) 110.4268 -DE/DX = 0.0 ! ! A18 A(8,6,9) 121.7267 -DE/DX = 0.0 ! ! A19 A(6,9,11) 116.254 -DE/DX = 0.0 ! ! A20 A(5,10,15) 116.4697 -DE/DX = 0.0 ! ! A21 A(9,11,12) 109.8382 -DE/DX = 0.0 ! ! A22 A(9,11,13) 109.2649 -DE/DX = 0.0 ! ! A23 A(9,11,14) 102.5933 -DE/DX = 0.0 ! ! A24 A(12,11,13) 110.5572 -DE/DX = 0.0 ! ! A25 A(12,11,14) 112.0794 -DE/DX = 0.0 ! ! A26 A(13,11,14) 112.1984 -DE/DX = 0.0 ! ! A27 A(10,15,16) 102.7401 -DE/DX = 0.0 ! ! A28 A(10,15,17) 107.9835 -DE/DX = 0.0 ! ! A29 A(10,15,18) 110.6899 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.0232 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0291 -DE/DX = 0.0 ! ! A32 A(17,15,18) 111.013 -DE/DX = 0.0 ! ! A33 A(1,19,20) 126.4071 -DE/DX = 0.0 ! ! A34 A(1,19,21) 103.2409 -DE/DX = 0.0 ! ! A35 A(20,19,21) 130.0521 -DE/DX = 0.0 ! ! A36 A(2,21,19) 103.5846 -DE/DX = 0.0 ! ! A37 A(2,21,22) 126.1307 -DE/DX = 0.0 ! ! A38 A(19,21,22) 129.9077 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -4.4794 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -123.0167 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) 111.3975 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 110.1485 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -8.3888 -DE/DX = 0.0 ! ! D6 D(6,1,2,21) -133.9746 -DE/DX = 0.0 ! ! D7 D(19,1,2,4) -129.8929 -DE/DX = 0.0 ! ! D8 D(19,1,2,5) 111.5698 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -14.016 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -106.0342 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 74.3482 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -2.915 -DE/DX = 0.0 ! ! D13 D(3,1,6,9) 177.4674 -DE/DX = 0.0 ! ! D14 D(19,1,6,8) 155.0279 -DE/DX = 0.0 ! ! D15 D(19,1,6,9) -24.5897 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) -159.9885 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) 14.2205 -DE/DX = 0.0 ! ! D18 D(3,1,19,20) 126.8159 -DE/DX = 0.0 ! ! D19 D(3,1,19,21) -58.9751 -DE/DX = 0.0 ! ! D20 D(6,1,19,20) -28.871 -DE/DX = 0.0 ! ! D21 D(6,1,19,21) 145.338 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) 85.8463 -DE/DX = 0.0 ! ! D23 D(1,2,5,10) -98.4904 -DE/DX = 0.0 ! ! D24 D(4,2,5,7) -43.0983 -DE/DX = 0.0 ! ! D25 D(4,2,5,10) 132.565 -DE/DX = 0.0 ! ! D26 D(21,2,5,7) 157.5863 -DE/DX = 0.0 ! ! D27 D(21,2,5,10) -26.7505 -DE/DX = 0.0 ! ! D28 D(1,2,21,19) 14.2397 -DE/DX = 0.0 ! ! D29 D(1,2,21,22) -159.2694 -DE/DX = 0.0 ! ! D30 D(4,2,21,19) 135.8872 -DE/DX = 0.0 ! ! D31 D(4,2,21,22) -37.622 -DE/DX = 0.0 ! ! D32 D(5,2,21,19) -66.2916 -DE/DX = 0.0 ! ! D33 D(5,2,21,22) 120.1992 -DE/DX = 0.0 ! ! D34 D(2,5,10,15) 177.5489 -DE/DX = 0.0 ! ! D35 D(7,5,10,15) -6.4861 -DE/DX = 0.0 ! ! D36 D(1,6,9,11) -179.6001 -DE/DX = 0.0 ! ! D37 D(8,6,9,11) 0.7548 -DE/DX = 0.0 ! ! D38 D(6,9,11,12) -57.2874 -DE/DX = 0.0 ! ! D39 D(6,9,11,13) 64.1478 -DE/DX = 0.0 ! ! D40 D(6,9,11,14) -176.6317 -DE/DX = 0.0 ! ! D41 D(5,10,15,16) 161.5843 -DE/DX = 0.0 ! ! D42 D(5,10,15,17) -79.8879 -DE/DX = 0.0 ! ! D43 D(5,10,15,18) 41.8193 -DE/DX = 0.0 ! ! D44 D(1,19,21,2) -21.1702 -DE/DX = 0.0 ! ! D45 D(1,19,21,22) 151.9939 -DE/DX = 0.0 ! ! D46 D(20,19,21,2) 152.74 -DE/DX = 0.0 ! ! 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 17:13:12 2018.