Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11788. 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 14-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\TS3Endo.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 2.59109 0.66802 0. C 2.47651 1.16423 -1.41975 C 2.45049 -1.38431 -1.21709 C 2.56463 -0.6689 0.09886 H 2.66827 1.37618 0.8081 H 2.46451 2.27143 -1.47677 H 2.47444 -2.48437 -1.08541 H 2.60754 -1.24503 1.00985 C 1.16959 0.5719 -2.01841 H 1.10774 0.82818 -3.09255 H 0.31686 1.10647 -1.54156 C 0.97188 -0.93339 -1.86199 H 1.03048 -1.23065 -2.97313 H 0.82955 -2.01697 -1.74941 C 3.57144 -0.9605 -2.18843 C 3.62841 0.58981 -2.28059 C 5.50686 -0.18988 -1.11253 H 3.50153 -1.47594 -3.16428 H 3.62484 0.99269 -3.31077 H 6.56801 -0.22789 -1.39233 H 5.2923 -0.14224 -0.03565 O 4.87153 -1.34755 -1.68675 O 4.92956 0.95327 -1.77253 Add virtual bond connecting atoms H13 and C12 Dist= 2.18D+00. Add virtual bond connecting atoms C15 and C3 Dist= 2.92D+00. Add virtual bond connecting atoms C16 and C2 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1087 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5548 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5485 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1082 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.675 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5426 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0787 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1137 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1517 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5541 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1058 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1062 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4433 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.44 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4407 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.3236 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6878 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.9821 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.1948 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.5148 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 110.1649 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.5822 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 110.4817 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 105.6594 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.5319 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 106.031 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 111.4411 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 109.3948 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 109.3807 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 108.97 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.3161 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 126.4408 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.2404 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.431 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.2108 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 116.4347 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.1765 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.7124 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2893 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 100.9888 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 104.8958 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 79.0117 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 98.5741 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 81.4253 calculate D2E/DX2 analytically ! ! A30 A(3,15,16) 109.758 calculate D2E/DX2 analytically ! ! A31 A(3,15,18) 112.4368 calculate D2E/DX2 analytically ! ! A32 A(3,15,22) 111.178 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 114.5173 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 104.7488 calculate D2E/DX2 analytically ! ! A35 A(18,15,22) 103.7797 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 108.048 calculate D2E/DX2 analytically ! ! A37 A(2,16,19) 112.3478 calculate D2E/DX2 analytically ! ! A38 A(2,16,23) 112.4269 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 114.7354 calculate D2E/DX2 analytically ! ! A40 A(15,16,23) 105.2706 calculate D2E/DX2 analytically ! ! A41 A(19,16,23) 103.8284 calculate D2E/DX2 analytically ! ! A42 A(20,17,21) 116.092 calculate D2E/DX2 analytically ! ! A43 A(20,17,22) 107.2734 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 107.3356 calculate D2E/DX2 analytically ! ! A45 A(21,17,22) 109.8421 calculate D2E/DX2 analytically ! ! A46 A(21,17,23) 109.6473 calculate D2E/DX2 analytically ! ! A47 A(22,17,23) 106.1664 calculate D2E/DX2 analytically ! ! A48 A(15,22,17) 108.6497 calculate D2E/DX2 analytically ! ! A49 A(16,23,17) 108.8248 calculate D2E/DX2 analytically ! ! A50 L(9,12,14,3,-1) 180.0005 calculate D2E/DX2 analytically ! ! A51 L(9,12,14,3,-2) 180.0005 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 177.9904 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 56.1946 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -58.4769 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -1.1415 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -122.9374 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 122.3911 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.9641 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -178.4355 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9799 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.6205 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -174.0657 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 72.363 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -50.3345 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 63.1391 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -50.4321 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -173.1296 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -56.4279 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -169.9992 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 67.3033 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 56.8531 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -175.5735 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -58.8785 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) -178.6231 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -51.0497 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 65.6452 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -58.9899 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 68.5835 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -174.7215 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 177.669 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -2.8845 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -63.3316 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 116.1149 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 55.1069 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -125.4466 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 62.0365 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 164.0888 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -117.964 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -177.5658 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -75.5135 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 2.4337 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -58.0261 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 44.0263 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 121.9735 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -51.1502 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -179.8586 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 64.2707 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -174.9398 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 56.3518 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -59.5189 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 65.5117 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -63.1967 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) -179.0674 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -6.9342 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -114.0378 calculate D2E/DX2 analytically ! ! D55 D(10,9,12,3) 117.1665 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,13) 10.0629 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,3) -128.5413 calculate D2E/DX2 analytically ! ! D58 D(11,9,12,13) 124.3551 calculate D2E/DX2 analytically ! ! D59 D(3,15,16,2) -3.2248 calculate D2E/DX2 analytically ! ! D60 D(3,15,16,19) -129.4116 calculate D2E/DX2 analytically ! ! D61 D(3,15,16,23) 117.0996 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,2) 124.3324 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,19) -1.8544 calculate D2E/DX2 analytically ! ! D64 D(18,15,16,23) -115.3433 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,2) -122.6643 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,19) 111.1489 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,23) -2.34 calculate D2E/DX2 analytically ! ! D68 D(3,15,22,17) -101.4154 calculate D2E/DX2 analytically ! ! D69 D(16,15,22,17) 17.0664 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,17) 137.4898 calculate D2E/DX2 analytically ! ! D71 D(2,16,23,17) 104.201 calculate D2E/DX2 analytically ! ! D72 D(15,16,23,17) -13.1933 calculate D2E/DX2 analytically ! ! D73 D(19,16,23,17) -134.1168 calculate D2E/DX2 analytically ! ! D74 D(20,17,22,15) -140.1513 calculate D2E/DX2 analytically ! ! D75 D(21,17,22,15) 92.8451 calculate D2E/DX2 analytically ! ! D76 D(23,17,22,15) -25.63 calculate D2E/DX2 analytically ! ! D77 D(20,17,23,16) 138.4931 calculate D2E/DX2 analytically ! ! D78 D(21,17,23,16) -94.5892 calculate D2E/DX2 analytically ! ! D79 D(22,17,23,16) 24.0143 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591093 0.668016 0.000000 2 6 0 2.476513 1.164233 -1.419751 3 6 0 2.450486 -1.384313 -1.217093 4 6 0 2.564633 -0.668903 0.098855 5 1 0 2.668265 1.376175 0.808102 6 1 0 2.464506 2.271428 -1.476765 7 1 0 2.474442 -2.484375 -1.085409 8 1 0 2.607542 -1.245026 1.009849 9 6 0 1.169591 0.571898 -2.018407 10 1 0 1.107744 0.828182 -3.092554 11 1 0 0.316864 1.106465 -1.541557 12 6 0 0.971879 -0.933395 -1.861992 13 1 0 1.030479 -1.230646 -2.973128 14 1 0 0.829552 -2.016966 -1.749410 15 6 0 3.571437 -0.960498 -2.188427 16 6 0 3.628407 0.589814 -2.280585 17 6 0 5.506860 -0.189884 -1.112530 18 1 0 3.501532 -1.475943 -3.164282 19 1 0 3.624839 0.992685 -3.310767 20 1 0 6.568014 -0.227895 -1.392325 21 1 0 5.292296 -0.142239 -0.035648 22 8 0 4.871534 -1.347548 -1.686745 23 8 0 4.929558 0.953271 -1.772533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508328 0.000000 3 C 2.390218 2.556723 0.000000 4 C 1.340830 2.382082 1.502185 0.000000 5 H 1.077253 2.246112 3.430618 2.167052 0.000000 6 H 2.183527 1.108727 3.664979 3.337387 2.462440 7 H 3.336059 3.663895 1.108175 2.169459 4.304277 8 H 2.163283 3.424128 2.236814 1.078735 2.629655 9 C 2.470602 1.554765 2.471752 2.822858 3.298793 10 H 3.433638 2.187402 3.196161 3.814299 4.236819 11 H 2.782221 2.163853 3.295693 3.300810 3.335075 12 C 2.941664 2.619073 1.674963 2.540028 3.916790 13 H 3.857450 3.199912 2.263557 3.479406 4.876019 14 H 3.656855 3.597386 1.819626 2.871213 4.629810 15 C 2.898680 2.510817 1.542608 2.516017 3.905758 16 C 2.506632 1.548500 2.532921 2.894429 3.328697 17 C 3.236574 3.333320 3.283141 3.217703 3.768155 18 H 3.929140 3.326347 2.214642 3.489578 4.960720 19 H 3.483564 2.219014 3.378268 3.938329 4.245843 20 H 4.307798 4.321939 4.280426 4.294783 4.756360 21 H 2.820334 3.398712 3.318802 2.781297 3.146909 22 O 3.479658 3.480870 2.466455 2.995116 4.300851 23 O 2.948163 2.487245 3.452334 3.424385 3.457162 6 7 8 9 10 6 H 0.000000 7 H 4.771889 0.000000 8 H 4.309194 2.437993 0.000000 9 C 2.204219 3.451656 3.813037 0.000000 10 H 2.556274 4.107253 4.835007 1.106028 0.000000 11 H 2.444116 4.213947 4.157690 1.113684 1.763101 12 C 3.556294 2.294845 3.319635 1.526258 2.153113 13 H 4.069405 2.687071 4.283858 2.044507 2.063736 14 H 4.597579 1.834402 3.372039 2.624920 3.158527 15 C 3.489571 2.177670 3.352465 2.854121 3.175942 16 C 2.197412 3.494384 3.903301 2.472819 2.658920 17 C 3.930222 3.802760 3.744845 4.495868 4.930434 18 H 4.238623 2.528549 4.275033 3.308267 3.323305 19 H 2.518952 4.285508 4.970912 2.806332 2.531886 20 H 4.805468 4.684360 4.742397 5.493143 5.815550 21 H 3.987355 3.811548 3.084981 4.630121 5.272273 22 O 4.351421 2.720300 3.522469 4.183139 4.569050 23 O 2.810960 4.279853 4.238622 3.787249 4.045289 11 12 13 14 15 11 H 0.000000 12 C 2.166276 0.000000 13 H 2.832089 1.151701 0.000000 14 H 3.172046 1.098662 1.468386 0.000000 15 C 3.909351 2.620114 2.673051 2.970992 0.000000 16 C 3.432114 3.090716 3.246986 3.861481 1.554093 17 C 5.366623 4.656238 4.958124 5.061724 2.344624 18 H 4.409555 2.896457 2.490545 3.071489 1.105831 19 H 3.753099 3.584261 3.433352 4.394254 2.253314 20 H 6.393721 5.659951 5.845403 6.021481 3.185900 21 H 5.346209 4.756833 5.289282 5.134946 2.874954 22 O 5.175739 3.925499 4.052425 4.097519 1.446287 23 O 4.621013 4.385286 4.627498 5.062894 2.383269 16 17 18 19 20 16 C 0.000000 17 C 2.345393 0.000000 18 H 2.250415 3.144038 0.000000 19 H 1.106161 3.126135 2.476043 0.000000 20 H 3.177883 1.098079 3.755099 3.719209 0.000000 21 H 2.888628 1.099083 3.843690 3.846410 1.864233 22 O 2.377264 1.439982 2.019036 3.109403 2.053862 23 O 1.443334 1.440724 3.142818 2.017426 2.055298 21 22 23 21 H 0.000000 22 O 2.087087 0.000000 23 O 2.085303 2.303149 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585495 -0.817535 1.435094 2 6 0 0.700075 -1.313752 0.015343 3 6 0 0.726102 1.234794 0.218001 4 6 0 0.611955 0.519384 1.533949 5 1 0 0.508323 -1.525694 2.243196 6 1 0 0.712082 -2.420947 -0.041671 7 1 0 0.702146 2.334856 0.349685 8 1 0 0.569046 1.095507 2.444943 9 6 0 2.006997 -0.721417 -0.583313 10 1 0 2.068844 -0.977701 -1.657460 11 1 0 2.859724 -1.255984 -0.106463 12 6 0 2.204709 0.783876 -0.426898 13 1 0 2.146109 1.081127 -1.538034 14 1 0 2.347036 1.867447 -0.314316 15 6 0 -0.394849 0.810979 -0.753333 16 6 0 -0.451819 -0.739333 -0.845491 17 6 0 -2.330272 0.040365 0.322564 18 1 0 -0.324944 1.326424 -1.729188 19 1 0 -0.448251 -1.142204 -1.875673 20 1 0 -3.391426 0.078376 0.042769 21 1 0 -2.115708 -0.007280 1.399446 22 8 0 -1.694946 1.198029 -0.251651 23 8 0 -1.752970 -1.102790 -0.337439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203797 1.1567577 1.0553378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7270949108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.107815485659E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.93D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.75D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.23D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.33D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.45D-07 Max=2.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.30D-08 Max=3.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.62D-09 Max=3.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16335 -1.10507 -1.04625 -0.96975 -0.96647 Alpha occ. eigenvalues -- -0.95036 -0.85765 -0.80905 -0.77749 -0.76972 Alpha occ. eigenvalues -- -0.66913 -0.63950 -0.63661 -0.61597 -0.57718 Alpha occ. eigenvalues -- -0.55930 -0.54020 -0.52809 -0.51605 -0.49809 Alpha occ. eigenvalues -- -0.49418 -0.48191 -0.47402 -0.46511 -0.42140 Alpha occ. eigenvalues -- -0.41221 -0.39780 -0.38058 -0.36521 -0.34773 Alpha virt. eigenvalues -- 0.03664 0.05856 0.07326 0.09337 0.11436 Alpha virt. eigenvalues -- 0.12061 0.12425 0.13431 0.14064 0.14266 Alpha virt. eigenvalues -- 0.15381 0.16258 0.16442 0.18603 0.18899 Alpha virt. eigenvalues -- 0.19312 0.19857 0.19923 0.20146 0.20544 Alpha virt. eigenvalues -- 0.21000 0.21492 0.22420 0.22741 0.22965 Alpha virt. eigenvalues -- 0.23100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137020 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141611 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853026 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856228 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855073 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.176322 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879300 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858995 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.394646 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.878014 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.766821 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.905319 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899024 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.774058 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864384 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862915 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865104 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883004 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483199 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.481208 Mulliken charges: 1 1 C -0.155400 2 C -0.137020 3 C -0.159878 4 C -0.141611 5 H 0.146974 6 H 0.143772 7 H 0.130547 8 H 0.144927 9 C -0.176322 10 H 0.120700 11 H 0.141005 12 C -0.394646 13 H 0.121986 14 H 0.233179 15 C 0.094681 16 C 0.100976 17 C 0.225942 18 H 0.135616 19 H 0.137085 20 H 0.134896 21 H 0.116996 22 O -0.483199 23 O -0.481208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008426 2 C 0.006752 3 C -0.029331 4 C 0.003316 9 C 0.085383 12 C -0.039481 15 C 0.230298 16 C 0.238061 17 C 0.477835 22 O -0.483199 23 O -0.481208 APT charges: 1 1 C -0.155400 2 C -0.137020 3 C -0.159878 4 C -0.141611 5 H 0.146974 6 H 0.143772 7 H 0.130547 8 H 0.144927 9 C -0.176322 10 H 0.120700 11 H 0.141005 12 C -0.394646 13 H 0.121986 14 H 0.233179 15 C 0.094681 16 C 0.100976 17 C 0.225942 18 H 0.135616 19 H 0.137085 20 H 0.134896 21 H 0.116996 22 O -0.483199 23 O -0.481208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008426 2 C 0.006752 3 C -0.029331 4 C 0.003316 9 C 0.085383 12 C -0.039481 15 C 0.230298 16 C 0.238061 17 C 0.477835 22 O -0.483199 23 O -0.481208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5282 Y= 0.4157 Z= -0.6425 Tot= 1.7091 N-N= 3.877270949108D+02 E-N=-6.990345087514D+02 KE=-3.757034965447D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.002 -0.555 64.351 -7.071 0.819 45.391 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 0.000018083 0.000010569 0.000005544 2 6 -0.000000060 0.000019204 0.000021407 3 6 -0.000006857 -0.000010326 -0.000019445 4 6 0.000013203 0.000000671 0.000000162 5 1 -0.000000803 -0.000002644 -0.000004318 6 1 0.000000204 0.000006111 -0.000000039 7 1 0.000003478 0.000002753 -0.000002539 8 1 -0.000008453 0.000000396 0.000002688 9 6 -0.045938283 0.007956914 0.018692071 10 1 -0.000004577 -0.000002054 -0.000004729 11 1 -0.000001326 0.000001181 0.000013051 12 6 0.109698871 -0.019057386 -0.044737296 13 1 -0.000016069 -0.000001136 0.000013495 14 1 -0.063767340 0.011093231 0.026002339 15 6 0.000001291 -0.000008270 0.000008204 16 6 0.000005418 -0.000011058 0.000000496 17 6 0.000003249 -0.000006935 0.000012575 18 1 -0.000000519 0.000000550 -0.000001609 19 1 0.000000767 0.000002361 -0.000004438 20 1 -0.000000100 -0.000001309 -0.000000809 21 1 0.000001829 0.000000750 -0.000001610 22 8 0.000000159 0.000002688 0.000005008 23 8 -0.000002166 0.000003738 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.109698871 RMS 0.017769434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059019083 RMS 0.007668304 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00125 0.00392 0.00534 0.00595 0.00984 Eigenvalues --- 0.01390 0.01934 0.01954 0.02192 0.02460 Eigenvalues --- 0.02649 0.03072 0.03343 0.03481 0.03745 Eigenvalues --- 0.04018 0.04167 0.04517 0.04699 0.04947 Eigenvalues --- 0.05367 0.05597 0.05753 0.06670 0.07029 Eigenvalues --- 0.07226 0.07578 0.07895 0.08236 0.08430 Eigenvalues --- 0.08975 0.09489 0.09623 0.09791 0.10074 Eigenvalues --- 0.14140 0.15720 0.18011 0.19437 0.22352 Eigenvalues --- 0.23156 0.23407 0.24297 0.25114 0.25179 Eigenvalues --- 0.25219 0.25560 0.25767 0.25929 0.26735 Eigenvalues --- 0.27232 0.27940 0.29346 0.29644 0.30291 Eigenvalues --- 0.30483 0.31805 0.33357 0.34129 0.34431 Eigenvalues --- 0.41744 0.46341 0.64374 Eigenvectors required to have negative eigenvalues: D37 D40 D43 D58 D56 1 0.30185 0.29725 0.29416 -0.25369 -0.24337 D54 A51 D57 D36 D39 1 -0.22676 -0.19548 -0.17917 0.17736 0.17275 RFO step: Lambda0=1.271760484D-02 Lambda=-8.24197371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04564332 RMS(Int)= 0.00330840 Iteration 2 RMS(Cart)= 0.00345359 RMS(Int)= 0.00076888 Iteration 3 RMS(Cart)= 0.00002845 RMS(Int)= 0.00076838 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00076838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85033 -0.00103 0.00000 -0.00005 0.00023 2.85056 R2 2.53380 -0.00115 0.00000 -0.00151 -0.00080 2.53300 R3 2.03571 -0.00001 0.00000 -0.00012 -0.00012 2.03559 R4 2.09519 0.00001 0.00000 0.00006 0.00006 2.09525 R5 2.93808 0.00346 0.00000 0.00154 0.00186 2.93994 R6 2.92624 0.00495 0.00000 0.00523 0.00493 2.93118 R7 2.83872 0.00017 0.00000 0.00597 0.00627 2.84499 R8 2.09415 0.00000 0.00000 -0.00199 -0.00199 2.09216 R9 3.16522 -0.00744 0.00000 -0.08265 -0.08255 3.08267 R10 2.91511 -0.00059 0.00000 0.00324 0.00266 2.91777 R11 2.03851 0.00000 0.00000 0.00027 0.00027 2.03879 R12 2.09009 0.00000 0.00000 -0.00119 -0.00119 2.08890 R13 2.10456 0.00001 0.00000 -0.00232 -0.00232 2.10223 R14 2.88421 -0.00456 0.00000 -0.00320 -0.00255 2.88166 R15 2.17640 -0.00001 0.00000 0.01839 0.01839 2.19479 R16 2.07617 -0.00002 0.00000 -0.00682 -0.00682 2.06935 R17 2.93681 0.00624 0.00000 0.00811 0.00649 2.94330 R18 2.08972 0.00000 0.00000 -0.00043 -0.00043 2.08929 R19 2.73309 -0.00037 0.00000 -0.00090 -0.00097 2.73212 R20 2.09034 0.00000 0.00000 -0.00068 -0.00068 2.08967 R21 2.72751 0.00019 0.00000 -0.00055 -0.00062 2.72688 R22 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07506 R23 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 R24 2.72117 0.00024 0.00000 0.00012 0.00035 2.72152 R25 2.72257 0.00031 0.00000 -0.00060 -0.00040 2.72217 A1 1.97787 0.00083 0.00000 0.00091 0.00022 1.97809 A2 2.08895 -0.00046 0.00000 -0.00090 -0.00057 2.08838 A3 2.21626 -0.00040 0.00000 -0.00014 0.00020 2.21645 A4 1.95817 -0.00080 0.00000 -0.00203 -0.00156 1.95661 A5 1.87649 0.00330 0.00000 -0.00182 -0.00305 1.87344 A6 1.92274 -0.00224 0.00000 -0.00268 -0.00219 1.92055 A7 1.93002 -0.00142 0.00000 -0.00236 -0.00177 1.92825 A8 1.92827 0.00251 0.00000 0.00152 0.00074 1.92901 A9 1.84410 -0.00139 0.00000 0.00782 0.00825 1.85235 A10 1.94660 -0.00251 0.00000 -0.01168 -0.01135 1.93525 A11 1.85059 0.00076 0.00000 0.02116 0.01989 1.87048 A12 1.94501 0.00117 0.00000 -0.00889 -0.00826 1.93675 A13 1.90930 0.00356 0.00000 0.00742 0.00820 1.91749 A14 1.90905 0.00379 0.00000 0.01841 0.01779 1.92684 A15 1.90189 -0.00698 0.00000 -0.02698 -0.02669 1.87519 A16 1.99519 0.00205 0.00000 0.00438 0.00371 1.99890 A17 2.20681 -0.00107 0.00000 -0.00182 -0.00149 2.20532 A18 2.08114 -0.00099 0.00000 -0.00256 -0.00223 2.07891 A19 1.90993 0.00031 0.00000 0.00428 0.00449 1.91443 A20 1.87118 0.00474 0.00000 0.01237 0.01303 1.88422 A21 2.03217 -0.00868 0.00000 -0.04013 -0.04147 1.99070 A22 1.83568 -0.00109 0.00000 -0.00151 -0.00185 1.83382 A23 1.89739 0.00085 0.00000 0.01243 0.01365 1.91104 A24 1.90746 0.00459 0.00000 0.01605 0.01551 1.92297 A25 1.76259 0.01214 0.00000 0.05631 0.05514 1.81773 A26 1.83078 0.00020 0.00000 -0.03198 -0.03168 1.79910 A27 1.37901 0.04687 0.00000 0.15797 0.15919 1.53820 A28 1.72044 0.00502 0.00000 -0.01009 -0.00677 1.71367 A29 1.42114 0.00579 0.00000 -0.02547 -0.02008 1.40106 A30 1.91564 -0.00241 0.00000 -0.00749 -0.00783 1.90781 A31 1.96239 0.00120 0.00000 0.00298 0.00299 1.96538 A32 1.94042 0.00024 0.00000 0.00475 0.00513 1.94555 A33 1.99870 0.00101 0.00000 0.00047 0.00027 1.99898 A34 1.82821 0.00033 0.00000 0.00160 0.00181 1.83003 A35 1.81130 -0.00028 0.00000 -0.00163 -0.00164 1.80966 A36 1.88579 0.00181 0.00000 0.00995 0.00977 1.89557 A37 1.96084 -0.00100 0.00000 -0.00267 -0.00262 1.95822 A38 1.96222 0.00017 0.00000 -0.00372 -0.00349 1.95873 A39 2.00251 0.00057 0.00000 -0.00119 -0.00153 2.00098 A40 1.83732 -0.00195 0.00000 -0.00390 -0.00364 1.83368 A41 1.81215 0.00025 0.00000 0.00063 0.00065 1.81280 A42 2.02619 0.00001 0.00000 0.00000 0.00000 2.02619 A43 1.87227 -0.00028 0.00000 0.00037 0.00037 1.87265 A44 1.87336 -0.00001 0.00000 -0.00099 -0.00096 1.87240 A45 1.91711 -0.00012 0.00000 -0.00103 -0.00100 1.91610 A46 1.91371 -0.00040 0.00000 0.00152 0.00151 1.91522 A47 1.85295 0.00089 0.00000 0.00012 0.00007 1.85302 A48 1.89629 -0.00012 0.00000 0.00161 0.00118 1.89747 A49 1.89935 0.00103 0.00000 0.00036 -0.00014 1.89921 A50 3.14160 0.05902 0.00000 0.21428 0.21433 3.35593 A51 3.14160 -0.03003 0.00000 -0.02927 -0.02880 3.11280 D1 3.10652 -0.00095 0.00000 0.00098 0.00123 3.10775 D2 0.98078 -0.00091 0.00000 0.00642 0.00645 0.98723 D3 -1.02062 0.00009 0.00000 -0.00045 -0.00051 -1.02113 D4 -0.01992 0.00071 0.00000 0.00899 0.00926 -0.01066 D5 -2.14566 0.00076 0.00000 0.01443 0.01447 -2.13119 D6 2.13613 0.00175 0.00000 0.00756 0.00751 2.14364 D7 0.01683 0.00273 0.00000 0.01172 0.01188 0.02871 D8 -3.11429 0.00387 0.00000 0.01246 0.01260 -3.10169 D9 -3.14124 0.00091 0.00000 0.00301 0.00314 -3.13810 D10 0.01083 0.00206 0.00000 0.00374 0.00385 0.01468 D11 -3.03802 0.00112 0.00000 -0.06412 -0.06364 -3.10166 D12 1.26297 -0.00023 0.00000 -0.07089 -0.07060 1.19237 D13 -0.87850 -0.00403 0.00000 -0.07413 -0.07250 -0.95100 D14 1.10199 0.00084 0.00000 -0.05898 -0.05867 1.04331 D15 -0.88021 -0.00051 0.00000 -0.06575 -0.06564 -0.94584 D16 -3.02168 -0.00431 0.00000 -0.06899 -0.06753 -3.08921 D17 -0.98485 -0.00058 0.00000 -0.06416 -0.06349 -1.04835 D18 -2.96705 -0.00193 0.00000 -0.07093 -0.07046 -3.03750 D19 1.17466 -0.00573 0.00000 -0.07416 -0.07235 1.10231 D20 0.99227 -0.00085 0.00000 -0.02287 -0.02256 0.96971 D21 -3.06434 0.00055 0.00000 -0.01870 -0.01893 -3.08327 D22 -1.02762 0.00031 0.00000 -0.02216 -0.02216 -1.04979 D23 -3.11756 -0.00169 0.00000 -0.02628 -0.02557 3.14005 D24 -0.89099 -0.00028 0.00000 -0.02211 -0.02194 -0.91293 D25 1.14573 -0.00052 0.00000 -0.02557 -0.02517 1.12055 D26 -1.02957 -0.00286 0.00000 -0.02367 -0.02240 -1.05197 D27 1.19701 -0.00146 0.00000 -0.01950 -0.01877 1.17824 D28 -3.04947 -0.00169 0.00000 -0.02296 -0.02200 -3.07147 D29 3.10091 0.00339 0.00000 0.01267 0.01262 3.11353 D30 -0.05034 0.00233 0.00000 0.01199 0.01196 -0.03839 D31 -1.10534 0.00676 0.00000 0.02815 0.02838 -1.07697 D32 2.02659 0.00570 0.00000 0.02747 0.02772 2.05431 D33 0.96180 -0.00055 0.00000 0.00365 0.00368 0.96548 D34 -2.18946 -0.00161 0.00000 0.00297 0.00302 -2.18643 D35 1.08274 -0.00936 0.00000 -0.07608 -0.07733 1.00541 D36 2.86389 -0.00015 0.00000 -0.07734 -0.07680 2.78709 D37 -2.05886 0.02067 0.00000 -0.04680 -0.04854 -2.10739 D38 -3.09911 -0.00999 0.00000 -0.07377 -0.07465 3.10942 D39 -1.31796 -0.00078 0.00000 -0.07503 -0.07413 -1.39208 D40 0.04248 0.02003 0.00000 -0.04449 -0.04586 -0.00338 D41 -1.01275 -0.00745 0.00000 -0.06315 -0.06433 -1.07708 D42 0.76840 0.00176 0.00000 -0.06442 -0.06380 0.70460 D43 2.12884 0.02257 0.00000 -0.03388 -0.03554 2.09330 D44 -0.89274 0.00164 0.00000 -0.02466 -0.02496 -0.91770 D45 -3.13912 0.00131 0.00000 -0.02153 -0.02131 3.12275 D46 1.12174 0.00074 0.00000 -0.02443 -0.02449 1.09725 D47 -3.05328 0.00136 0.00000 -0.01671 -0.01732 -3.07059 D48 0.98353 0.00103 0.00000 -0.01357 -0.01366 0.96986 D49 -1.03880 0.00046 0.00000 -0.01648 -0.01684 -1.05564 D50 1.14340 -0.00103 0.00000 -0.02050 -0.02155 1.12185 D51 -1.10299 -0.00137 0.00000 -0.01737 -0.01789 -1.12088 D52 -3.12532 -0.00193 0.00000 -0.02027 -0.02107 3.13680 D53 -0.12103 0.00725 0.00000 0.09295 0.09307 -0.02795 D54 -1.99034 0.00315 0.00000 0.11653 0.11604 -1.87429 D55 2.04494 0.00191 0.00000 0.07909 0.07960 2.12454 D56 0.17563 -0.00219 0.00000 0.10267 0.10257 0.27820 D57 -2.24347 0.00351 0.00000 0.09247 0.09342 -2.15005 D58 2.17041 -0.00059 0.00000 0.11606 0.11639 2.28680 D59 -0.05628 -0.00036 0.00000 0.03299 0.03310 -0.02318 D60 -2.25866 -0.00092 0.00000 0.02936 0.02978 -2.22887 D61 2.04377 -0.00029 0.00000 0.03160 0.03201 2.07578 D62 2.17001 0.00004 0.00000 0.03105 0.03075 2.20076 D63 -0.03237 -0.00052 0.00000 0.02741 0.02743 -0.00494 D64 -2.01312 0.00011 0.00000 0.02966 0.02965 -1.98347 D65 -2.14090 0.00038 0.00000 0.03028 0.03001 -2.11088 D66 1.93991 -0.00018 0.00000 0.02665 0.02670 1.96661 D67 -0.04084 0.00046 0.00000 0.02890 0.02892 -0.01192 D68 -1.77003 0.00186 0.00000 -0.01651 -0.01644 -1.78648 D69 0.29786 -0.00069 0.00000 -0.02204 -0.02207 0.27580 D70 2.39965 0.00046 0.00000 -0.02155 -0.02170 2.37795 D71 1.81865 0.00091 0.00000 -0.01817 -0.01814 1.80051 D72 -0.23027 -0.00017 0.00000 -0.02582 -0.02585 -0.25612 D73 -2.34078 -0.00005 0.00000 -0.02302 -0.02279 -2.36357 D74 -2.44610 0.00011 0.00000 0.00767 0.00770 -2.43840 D75 1.62045 0.00037 0.00000 0.00809 0.00811 1.62856 D76 -0.44733 0.00039 0.00000 0.00676 0.00681 -0.44052 D77 2.41716 0.00030 0.00000 0.01338 0.01340 2.43056 D78 -1.65089 0.00005 0.00000 0.01371 0.01374 -1.63715 D79 0.41913 0.00020 0.00000 0.01335 0.01338 0.43251 Item Value Threshold Converged? Maximum Force 0.059019 0.000450 NO RMS Force 0.007668 0.000300 NO Maximum Displacement 0.288900 0.001800 NO RMS Displacement 0.046448 0.001200 NO Predicted change in Energy=-2.401610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604467 0.667632 -0.001155 2 6 0 2.477376 1.157815 -1.422066 3 6 0 2.443770 -1.396196 -1.206775 4 6 0 2.565578 -0.667977 0.105244 5 1 0 2.691389 1.379619 0.802494 6 1 0 2.477428 2.264892 -1.483099 7 1 0 2.445976 -2.492358 -1.051390 8 1 0 2.603095 -1.238011 1.020468 9 6 0 1.150726 0.581140 -1.994599 10 1 0 1.038660 0.883871 -3.051811 11 1 0 0.305744 1.071226 -1.462268 12 6 0 1.033245 -0.935230 -1.884273 13 1 0 1.183359 -1.194800 -3.006334 14 1 0 0.725973 -1.986235 -1.873717 15 6 0 3.576642 -0.987294 -2.172895 16 6 0 3.616125 0.565123 -2.292648 17 6 0 5.505666 -0.172761 -1.116458 18 1 0 3.524127 -1.521112 -3.139661 19 1 0 3.591924 0.948427 -3.329612 20 1 0 6.566647 -0.214989 -1.396280 21 1 0 5.292152 -0.091402 -0.041399 22 8 0 4.874671 -1.351866 -1.650909 23 8 0 4.923331 0.945028 -1.813960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508449 0.000000 3 C 2.395564 2.563289 0.000000 4 C 1.340404 2.382010 1.505502 0.000000 5 H 1.077188 2.245811 3.435641 2.166710 0.000000 6 H 2.182553 1.108758 3.671656 3.336514 2.460371 7 H 3.333713 3.669080 1.107122 2.163440 4.299920 8 H 2.162219 3.423705 2.238531 1.078880 2.628173 9 C 2.468737 1.555747 2.490479 2.823374 3.291647 10 H 3.435842 2.191123 3.252260 3.834932 4.222907 11 H 2.753518 2.173729 3.274844 3.254039 3.303869 12 C 2.929853 2.584567 1.631280 2.525400 3.914931 13 H 3.810420 3.117561 2.206266 3.445285 4.838281 14 H 3.752098 3.627183 1.934886 3.006367 4.727996 15 C 2.898337 2.524603 1.544016 2.512794 3.903702 16 C 2.506970 1.551111 2.529883 2.893798 3.331433 17 C 3.219801 3.321802 3.298509 3.222098 3.743316 18 H 3.935301 3.349996 2.217842 3.489422 4.964704 19 H 3.483180 2.219187 3.364810 3.932478 4.251022 20 H 4.292350 4.313629 4.292933 4.297479 4.732336 21 H 2.793100 3.374871 3.342734 2.790726 3.104839 22 O 3.457440 3.478203 2.471538 2.980552 4.271641 23 O 2.956407 2.486273 3.463845 3.441530 3.466448 6 7 8 9 10 6 H 0.000000 7 H 4.776901 0.000000 8 H 4.307432 2.427070 0.000000 9 C 2.203813 3.466079 3.809110 0.000000 10 H 2.537347 4.169069 4.851113 1.105396 0.000000 11 H 2.478202 4.177145 4.095653 1.112455 1.760374 12 C 3.533750 2.261448 3.315664 1.524911 2.161551 13 H 3.995539 2.664519 4.269971 2.044171 2.084197 14 H 4.614354 1.972509 3.529835 2.605080 3.118203 15 C 3.501543 2.191209 3.347868 2.894277 3.273393 16 C 2.200276 3.501165 3.905670 2.483401 2.705781 17 C 3.904716 3.840113 3.758475 4.506108 4.981587 18 H 4.263051 2.542953 4.270261 3.371004 3.459654 19 H 2.526814 4.282814 4.968047 2.806529 2.569143 20 H 4.783206 4.720730 4.753629 5.506724 5.874259 21 H 3.943767 3.858159 3.110194 4.628036 5.301503 22 O 4.342336 2.749310 3.508458 4.209799 4.655752 23 O 2.798920 4.305162 4.264169 3.794416 4.077583 11 12 13 14 15 11 H 0.000000 12 C 2.175595 0.000000 13 H 2.879101 1.161435 0.000000 14 H 3.113512 1.095052 1.455470 0.000000 15 C 3.929537 2.560250 2.542731 3.035408 0.000000 16 C 3.450259 3.014813 3.086264 3.877874 1.557529 17 C 5.357824 4.601462 4.826856 5.167940 2.345349 18 H 4.460029 2.850219 2.367161 3.106223 1.105602 19 H 3.781670 3.490559 3.240234 4.352648 2.255048 20 H 6.391996 5.601377 5.703691 6.121988 3.184292 21 H 5.313647 4.716622 5.185606 5.272360 2.879041 22 O 5.175139 3.870995 3.935433 4.202828 1.445775 23 O 4.632680 4.321236 4.470795 5.119931 2.382493 16 17 18 19 20 16 C 0.000000 17 C 2.344838 0.000000 18 H 2.253502 3.136543 0.000000 19 H 1.105804 3.133293 2.477761 0.000000 20 H 3.180823 1.098073 3.741960 3.733670 0.000000 21 H 2.882398 1.099072 3.843074 3.845045 1.864220 22 O 2.381306 1.440167 2.017176 3.123273 2.054290 23 O 1.443003 1.440512 3.130032 2.017389 2.054406 21 22 23 21 H 0.000000 22 O 2.086524 0.000000 23 O 2.086190 2.303188 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580529 -0.808114 1.438384 2 6 0 0.708334 -1.307379 0.020703 3 6 0 0.729016 1.248190 0.218427 4 6 0 0.612651 0.528376 1.535569 5 1 0 0.498316 -1.515007 2.247011 6 1 0 0.713925 -2.414834 -0.032737 7 1 0 0.721344 2.345366 0.366294 8 1 0 0.573360 1.104478 2.446911 9 6 0 2.031252 -0.727811 -0.557516 10 1 0 2.143528 -1.037210 -1.612773 11 1 0 2.879436 -1.209865 -0.022948 12 6 0 2.141036 0.789867 -0.457747 13 1 0 1.988147 1.040950 -1.581363 14 1 0 2.442886 1.842491 -0.454804 15 6 0 -0.402963 0.826825 -0.743375 16 6 0 -0.434576 -0.726560 -0.852426 17 6 0 -2.326399 0.009624 0.321159 18 1 0 -0.354445 1.354258 -1.713848 19 1 0 -0.409721 -1.116844 -1.886768 20 1 0 -3.387941 0.044455 0.042449 21 1 0 -2.111092 -0.063251 1.396469 22 8 0 -1.702191 1.188271 -0.222195 23 8 0 -1.739188 -1.109908 -0.369425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163753 1.1625520 1.0605355 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9307170710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000480 -0.000204 -0.003100 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.344540686379E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9991 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 -0.000759409 -0.000211288 0.000095847 2 6 -0.000028069 0.000858940 -0.001548888 3 6 -0.005497370 0.000478871 0.004227571 4 6 0.000519594 -0.000268988 0.000946885 5 1 0.000085971 -0.000031613 0.000002464 6 1 0.000364813 -0.000054740 -0.000192813 7 1 0.000763623 -0.000425031 -0.000878769 8 1 0.000342512 -0.000013962 -0.000060109 9 6 -0.040634183 0.005290120 0.017300587 10 1 -0.000054399 -0.000035765 -0.000010816 11 1 0.000512476 -0.000256890 0.000349977 12 6 0.099253021 -0.023529957 -0.045867797 13 1 0.000393317 0.000370404 0.000633716 14 1 -0.056392698 0.016724294 0.023778077 15 6 0.001539516 0.001269810 0.001033968 16 6 -0.000390706 -0.000437158 0.000270286 17 6 0.000022747 -0.000070676 -0.000036516 18 1 -0.000088620 0.000007310 -0.000053821 19 1 0.000039967 -0.000049343 -0.000023736 20 1 0.000002044 0.000011091 0.000010183 21 1 0.000004336 0.000004381 -0.000007001 22 8 0.000048538 0.000289173 -0.000079150 23 8 -0.000047020 0.000081016 0.000109855 ------------------------------------------------------------------- Cartesian Forces: Max 0.099253021 RMS 0.016407079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051250037 RMS 0.006809723 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00125 0.00404 0.00563 0.00596 0.00984 Eigenvalues --- 0.01398 0.01945 0.02191 0.02449 0.02523 Eigenvalues --- 0.02704 0.03076 0.03344 0.03483 0.03778 Eigenvalues --- 0.04018 0.04183 0.04558 0.04702 0.04949 Eigenvalues --- 0.05365 0.05593 0.05752 0.06669 0.07026 Eigenvalues --- 0.07228 0.07583 0.07891 0.08231 0.08429 Eigenvalues --- 0.08974 0.09484 0.09621 0.09791 0.10068 Eigenvalues --- 0.14132 0.15708 0.18007 0.19433 0.22349 Eigenvalues --- 0.23156 0.23410 0.24294 0.25114 0.25179 Eigenvalues --- 0.25219 0.25560 0.25766 0.25928 0.26735 Eigenvalues --- 0.27232 0.27943 0.29346 0.29661 0.30286 Eigenvalues --- 0.30476 0.31802 0.33349 0.34122 0.34428 Eigenvalues --- 0.41754 0.46348 0.64368 Eigenvectors required to have negative eigenvalues: D37 D40 D43 D58 D56 1 -0.30543 -0.30191 -0.29767 0.24285 0.23635 D54 A51 D57 D55 D36 1 0.21272 0.19506 0.18461 0.17811 -0.17239 RFO step: Lambda0=1.819171206D-02 Lambda=-6.86235972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.05491502 RMS(Int)= 0.00378165 Iteration 2 RMS(Cart)= 0.00414117 RMS(Int)= 0.00087579 Iteration 3 RMS(Cart)= 0.00003593 RMS(Int)= 0.00087505 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85056 -0.00048 0.00000 0.00085 0.00123 2.85179 R2 2.53300 -0.00093 0.00000 -0.00060 0.00038 2.53338 R3 2.03559 -0.00001 0.00000 -0.00006 -0.00006 2.03553 R4 2.09525 -0.00004 0.00000 0.00008 0.00008 2.09533 R5 2.93994 0.00285 0.00000 0.00229 0.00250 2.94244 R6 2.93118 0.00370 0.00000 0.00442 0.00395 2.93513 R7 2.84499 0.00065 0.00000 0.00594 0.00637 2.85136 R8 2.09216 0.00030 0.00000 -0.00172 -0.00172 2.09044 R9 3.08267 -0.00703 0.00000 -0.06429 -0.06402 3.01866 R10 2.91777 0.00023 0.00000 0.00270 0.00207 2.91984 R11 2.03879 -0.00003 0.00000 0.00047 0.00047 2.03926 R12 2.08890 0.00001 0.00000 -0.00128 -0.00128 2.08762 R13 2.10223 -0.00033 0.00000 -0.00253 -0.00253 2.09971 R14 2.88166 -0.00293 0.00000 -0.00373 -0.00304 2.87862 R15 2.19479 -0.00064 0.00000 0.01362 0.01362 2.20841 R16 2.06935 0.00000 0.00000 -0.00659 -0.00659 2.06276 R17 2.94330 0.00469 0.00000 0.00657 0.00446 2.94777 R18 2.08929 0.00005 0.00000 -0.00019 -0.00019 2.08909 R19 2.73212 -0.00034 0.00000 -0.00117 -0.00126 2.73086 R20 2.08967 0.00000 0.00000 -0.00059 -0.00059 2.08908 R21 2.72688 0.00017 0.00000 -0.00065 -0.00077 2.72611 R22 2.07506 0.00000 0.00000 -0.00001 -0.00001 2.07505 R23 2.07695 -0.00001 0.00000 -0.00004 -0.00004 2.07691 R24 2.72152 0.00020 0.00000 0.00070 0.00105 2.72257 R25 2.72217 0.00025 0.00000 -0.00055 -0.00023 2.72194 A1 1.97809 0.00078 0.00000 0.00027 -0.00067 1.97742 A2 2.08838 -0.00041 0.00000 -0.00041 0.00003 2.08841 A3 2.21645 -0.00039 0.00000 -0.00010 0.00035 2.21680 A4 1.95661 -0.00047 0.00000 -0.00081 -0.00023 1.95638 A5 1.87344 0.00229 0.00000 -0.00789 -0.00944 1.86401 A6 1.92055 -0.00201 0.00000 -0.00190 -0.00123 1.91933 A7 1.92825 -0.00096 0.00000 -0.00089 -0.00003 1.92823 A8 1.92901 0.00182 0.00000 -0.00122 -0.00217 1.92684 A9 1.85235 -0.00070 0.00000 0.01328 0.01360 1.86595 A10 1.93525 -0.00203 0.00000 -0.01134 -0.01085 1.92440 A11 1.87048 0.00060 0.00000 0.02156 0.01971 1.89019 A12 1.93675 0.00043 0.00000 -0.01024 -0.00949 1.92726 A13 1.91749 0.00329 0.00000 0.00869 0.00973 1.92722 A14 1.92684 0.00316 0.00000 0.02303 0.02224 1.94908 A15 1.87519 -0.00559 0.00000 -0.03229 -0.03183 1.84336 A16 1.99890 0.00147 0.00000 0.00486 0.00395 2.00285 A17 2.20532 -0.00076 0.00000 -0.00185 -0.00140 2.20392 A18 2.07891 -0.00072 0.00000 -0.00300 -0.00254 2.07637 A19 1.91443 0.00016 0.00000 0.00598 0.00656 1.92099 A20 1.88422 0.00399 0.00000 0.01175 0.01254 1.89676 A21 1.99070 -0.00740 0.00000 -0.04273 -0.04487 1.94582 A22 1.83382 -0.00079 0.00000 -0.00160 -0.00208 1.83174 A23 1.91104 0.00064 0.00000 0.01544 0.01726 1.92830 A24 1.92297 0.00397 0.00000 0.01442 0.01376 1.93673 A25 1.81773 0.01016 0.00000 0.05516 0.05274 1.87047 A26 1.79910 0.00021 0.00000 -0.02675 -0.02631 1.77279 A27 1.53820 0.04109 0.00000 0.15988 0.16151 1.69971 A28 1.71367 0.00547 0.00000 -0.00032 0.00288 1.71655 A29 1.40106 0.00867 0.00000 -0.00540 -0.00084 1.40022 A30 1.90781 -0.00193 0.00000 -0.00934 -0.00986 1.89795 A31 1.96538 0.00088 0.00000 0.00343 0.00345 1.96883 A32 1.94555 0.00040 0.00000 0.00627 0.00683 1.95239 A33 1.99898 0.00064 0.00000 0.00001 -0.00022 1.99876 A34 1.83003 0.00028 0.00000 0.00218 0.00243 1.83245 A35 1.80966 -0.00016 0.00000 -0.00163 -0.00164 1.80802 A36 1.89557 0.00160 0.00000 0.01249 0.01217 1.90774 A37 1.95822 -0.00081 0.00000 -0.00323 -0.00314 1.95508 A38 1.95873 0.00005 0.00000 -0.00453 -0.00415 1.95458 A39 2.00098 0.00031 0.00000 -0.00241 -0.00282 1.99816 A40 1.83368 -0.00150 0.00000 -0.00434 -0.00405 1.82963 A41 1.81280 0.00022 0.00000 0.00091 0.00093 1.81373 A42 2.02619 0.00000 0.00000 0.00001 0.00001 2.02620 A43 1.87265 -0.00022 0.00000 0.00063 0.00064 1.87329 A44 1.87240 -0.00002 0.00000 -0.00118 -0.00114 1.87126 A45 1.91610 -0.00006 0.00000 -0.00144 -0.00143 1.91467 A46 1.91522 -0.00028 0.00000 0.00220 0.00217 1.91739 A47 1.85302 0.00065 0.00000 -0.00026 -0.00031 1.85272 A48 1.89747 -0.00011 0.00000 0.00153 0.00087 1.89835 A49 1.89921 0.00077 0.00000 -0.00081 -0.00155 1.89766 A50 3.35593 0.05125 0.00000 0.21505 0.21425 3.57018 A51 3.11280 -0.02775 0.00000 -0.04272 -0.04270 3.07011 D1 3.10775 -0.00062 0.00000 0.00370 0.00402 3.11177 D2 0.98723 -0.00067 0.00000 0.01057 0.01044 0.99766 D3 -1.02113 -0.00006 0.00000 0.00018 0.00018 -1.02095 D4 -0.01066 0.00062 0.00000 0.01385 0.01417 0.00351 D5 -2.13119 0.00057 0.00000 0.02073 0.02059 -2.11060 D6 2.14364 0.00118 0.00000 0.01033 0.01033 2.15397 D7 0.02871 0.00199 0.00000 0.01611 0.01619 0.04490 D8 -3.10169 0.00304 0.00000 0.01531 0.01540 -3.08629 D9 -3.13810 0.00064 0.00000 0.00506 0.00513 -3.13297 D10 0.01468 0.00169 0.00000 0.00426 0.00434 0.01902 D11 -3.10166 0.00101 0.00000 -0.08602 -0.08530 3.09623 D12 1.19237 -0.00028 0.00000 -0.09350 -0.09311 1.09925 D13 -0.95100 -0.00335 0.00000 -0.09196 -0.08977 -1.04077 D14 1.04331 0.00070 0.00000 -0.07942 -0.07900 0.96432 D15 -0.94584 -0.00059 0.00000 -0.08690 -0.08681 -1.03266 D16 -3.08921 -0.00366 0.00000 -0.08536 -0.08347 3.11050 D17 -1.04835 -0.00054 0.00000 -0.08539 -0.08457 -1.13291 D18 -3.03750 -0.00184 0.00000 -0.09288 -0.09238 -3.12989 D19 1.10231 -0.00491 0.00000 -0.09134 -0.08904 1.01327 D20 0.96971 -0.00062 0.00000 -0.03155 -0.03119 0.93853 D21 -3.08327 0.00043 0.00000 -0.02740 -0.02773 -3.11100 D22 -1.04979 0.00021 0.00000 -0.03136 -0.03134 -1.08112 D23 3.14005 -0.00135 0.00000 -0.03477 -0.03384 3.10621 D24 -0.91293 -0.00031 0.00000 -0.03061 -0.03039 -0.94332 D25 1.12055 -0.00053 0.00000 -0.03458 -0.03399 1.08656 D26 -1.05197 -0.00192 0.00000 -0.02857 -0.02689 -1.07886 D27 1.17824 -0.00088 0.00000 -0.02441 -0.02344 1.15480 D28 -3.07147 -0.00110 0.00000 -0.02838 -0.02704 -3.09851 D29 3.11353 0.00279 0.00000 0.01701 0.01690 3.13043 D30 -0.03839 0.00182 0.00000 0.01776 0.01764 -0.02075 D31 -1.07697 0.00600 0.00000 0.03436 0.03464 -1.04232 D32 2.05431 0.00503 0.00000 0.03510 0.03538 2.08968 D33 0.96548 -0.00013 0.00000 0.00272 0.00274 0.96822 D34 -2.18643 -0.00109 0.00000 0.00346 0.00348 -2.18296 D35 1.00541 -0.00869 0.00000 -0.10035 -0.10197 0.90344 D36 2.78709 0.00019 0.00000 -0.09284 -0.09264 2.69445 D37 -2.10739 0.01905 0.00000 -0.05763 -0.05927 -2.16667 D38 3.10942 -0.00890 0.00000 -0.09610 -0.09731 3.01212 D39 -1.39208 -0.00001 0.00000 -0.08859 -0.08797 -1.48006 D40 -0.00338 0.01885 0.00000 -0.05338 -0.05461 -0.05799 D41 -1.07708 -0.00655 0.00000 -0.08269 -0.08420 -1.16128 D42 0.70460 0.00233 0.00000 -0.07517 -0.07487 0.62973 D43 2.09330 0.02119 0.00000 -0.03996 -0.04150 2.05180 D44 -0.91770 0.00093 0.00000 -0.03224 -0.03258 -0.95029 D45 3.12275 0.00096 0.00000 -0.02735 -0.02700 3.09576 D46 1.09725 0.00034 0.00000 -0.03161 -0.03168 1.06556 D47 -3.07059 0.00100 0.00000 -0.02680 -0.02760 -3.09819 D48 0.96986 0.00103 0.00000 -0.02191 -0.02201 0.94785 D49 -1.05564 0.00041 0.00000 -0.02617 -0.02670 -1.08234 D50 1.12185 -0.00140 0.00000 -0.03093 -0.03235 1.08949 D51 -1.12088 -0.00138 0.00000 -0.02603 -0.02677 -1.14765 D52 3.13680 -0.00199 0.00000 -0.03029 -0.03145 3.10534 D53 -0.02795 0.00667 0.00000 0.12052 0.12071 0.09276 D54 -1.87429 0.00255 0.00000 0.13665 0.13573 -1.73856 D55 2.12454 0.00206 0.00000 0.10954 0.11021 2.23476 D56 0.27820 -0.00206 0.00000 0.12567 0.12524 0.40344 D57 -2.15005 0.00371 0.00000 0.12456 0.12588 -2.02417 D58 2.28680 -0.00041 0.00000 0.14069 0.14090 2.42770 D59 -0.02318 -0.00010 0.00000 0.04422 0.04435 0.02117 D60 -2.22887 -0.00056 0.00000 0.04013 0.04071 -2.18817 D61 2.07578 -0.00005 0.00000 0.04289 0.04344 2.11922 D62 2.20076 -0.00003 0.00000 0.04099 0.04058 2.24134 D63 -0.00494 -0.00049 0.00000 0.03690 0.03693 0.03200 D64 -1.98347 0.00002 0.00000 0.03966 0.03967 -1.94380 D65 -2.11088 0.00026 0.00000 0.04037 0.03998 -2.07090 D66 1.96661 -0.00020 0.00000 0.03628 0.03634 2.00295 D67 -0.01192 0.00030 0.00000 0.03904 0.03907 0.02715 D68 -1.78648 0.00146 0.00000 -0.02308 -0.02295 -1.80942 D69 0.27580 -0.00047 0.00000 -0.02972 -0.02976 0.24603 D70 2.37795 0.00030 0.00000 -0.02948 -0.02969 2.34826 D71 1.80051 0.00092 0.00000 -0.02494 -0.02496 1.77554 D72 -0.25612 -0.00011 0.00000 -0.03495 -0.03494 -0.29106 D73 -2.36357 0.00011 0.00000 -0.03071 -0.03039 -2.39396 D74 -2.43840 0.00007 0.00000 0.01031 0.01035 -2.42805 D75 1.62856 0.00026 0.00000 0.01082 0.01085 1.63941 D76 -0.44052 0.00026 0.00000 0.00912 0.00920 -0.43132 D77 2.43056 0.00025 0.00000 0.01811 0.01811 2.44867 D78 -1.63715 0.00005 0.00000 0.01876 0.01878 -1.61838 D79 0.43251 0.00020 0.00000 0.01806 0.01805 0.45056 Item Value Threshold Converged? Maximum Force 0.051250 0.000450 NO RMS Force 0.006810 0.000300 NO Maximum Displacement 0.306543 0.001800 NO RMS Displacement 0.055892 0.001200 NO Predicted change in Energy=-2.131846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618375 0.664585 -0.004724 2 6 0 2.479754 1.146013 -1.428239 3 6 0 2.436890 -1.413157 -1.195530 4 6 0 2.563113 -0.669833 0.111465 5 1 0 2.715374 1.381512 0.793320 6 1 0 2.497763 2.252478 -1.497885 7 1 0 2.409314 -2.504129 -1.014627 8 1 0 2.591379 -1.232300 1.031984 9 6 0 1.127525 0.588492 -1.962206 10 1 0 0.948726 0.949001 -2.991027 11 1 0 0.301038 1.021642 -1.358979 12 6 0 1.095049 -0.933809 -1.917601 13 1 0 1.345574 -1.141876 -3.039950 14 1 0 0.636987 -1.918184 -2.030297 15 6 0 3.586134 -1.022087 -2.151391 16 6 0 3.601543 0.529824 -2.308207 17 6 0 5.504079 -0.148668 -1.120717 18 1 0 3.558131 -1.579403 -3.105721 19 1 0 3.550431 0.885236 -3.353762 20 1 0 6.565346 -0.195951 -1.398631 21 1 0 5.289905 -0.022059 -0.050196 22 8 0 4.880360 -1.355117 -1.601481 23 8 0 4.915280 0.932330 -1.868699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509100 0.000000 3 C 2.401660 2.570086 0.000000 4 C 1.340607 2.382212 1.508873 0.000000 5 H 1.077157 2.246397 3.441403 2.167054 0.000000 6 H 2.182997 1.108801 3.678587 3.336791 2.460804 7 H 3.332320 3.674177 1.106212 2.157864 4.296574 8 H 2.161867 3.423672 2.240177 1.079131 2.627613 9 C 2.461739 1.557072 2.511738 2.818582 3.277662 10 H 3.433165 2.196626 3.319373 3.853871 4.198737 11 H 2.707683 2.183362 3.242966 3.184380 3.254368 12 C 2.921384 2.546084 1.597404 2.518334 3.916025 13 H 3.754453 3.019671 2.160197 3.411252 4.789342 14 H 3.833998 3.625958 2.047325 3.139345 4.814613 15 C 2.896481 2.539229 1.545111 2.508221 3.899594 16 C 2.508149 1.553204 2.523815 2.893497 3.336186 17 C 3.199080 3.304135 3.318460 3.230970 3.712394 18 H 3.941422 3.377090 2.221182 3.488218 4.967875 19 H 3.483313 2.218556 3.343733 3.924390 4.259331 20 H 4.273415 4.300442 4.308943 4.303814 4.702693 21 H 2.758735 3.340710 3.374409 2.807336 3.051187 22 O 3.427157 3.471105 2.477642 2.961998 4.232183 23 O 2.970162 2.484240 3.478057 3.467083 3.482484 6 7 8 9 10 6 H 0.000000 7 H 4.781911 0.000000 8 H 4.307282 2.416466 0.000000 9 C 2.204993 3.479252 3.797805 0.000000 10 H 2.515560 4.238347 4.862201 1.104721 0.000000 11 H 2.521875 4.122435 4.005324 1.111118 1.757372 12 C 3.506592 2.237982 3.320866 1.523300 2.172240 13 H 3.902197 2.662557 4.259208 2.050183 2.128768 14 H 4.597866 2.125103 3.696978 2.555130 3.039891 15 C 3.512036 2.207620 3.341796 2.945252 3.397955 16 C 2.200565 3.507083 3.909270 2.498784 2.771171 17 C 3.865966 3.890633 3.780503 4.517270 5.045213 18 H 4.288686 2.558823 4.263296 3.451846 3.635241 19 H 2.534115 4.273347 4.963719 2.809797 2.627643 20 H 4.748672 4.769460 4.772245 5.522939 5.949207 21 H 3.881414 3.922831 3.149260 4.621034 5.332661 22 O 4.324608 2.787597 3.491369 4.241640 4.764194 23 O 2.779331 4.338036 4.301174 3.804478 4.122311 11 12 13 14 15 11 H 0.000000 12 C 2.183186 0.000000 13 H 2.932155 1.168641 0.000000 14 H 3.034156 1.091566 1.457446 0.000000 15 C 3.949253 2.503588 2.413295 3.084659 0.000000 16 C 3.469330 2.928703 2.901624 3.854682 1.559890 17 C 5.338355 4.548738 4.686478 5.258052 2.345989 18 H 4.519424 2.809838 2.256360 3.131197 1.105500 19 H 3.815274 3.376445 3.011487 4.254278 2.254962 20 H 6.381666 5.544178 5.552902 6.205686 3.181958 21 H 5.262225 4.681378 5.074481 5.400531 2.884079 22 O 5.165073 3.821781 3.822221 4.301993 1.445106 23 O 4.643169 4.251944 4.291498 5.143475 2.380397 16 17 18 19 20 16 C 0.000000 17 C 2.343102 0.000000 18 H 2.255383 3.126333 0.000000 19 H 1.105493 3.142004 2.477101 0.000000 20 H 3.184055 1.098070 3.724439 3.752495 0.000000 21 H 2.872935 1.099052 3.841952 3.842200 1.864206 22 O 2.384919 1.440722 2.015275 3.139806 2.055235 23 O 1.442596 1.440388 3.111412 2.017534 2.053460 21 22 23 21 H 0.000000 22 O 2.085966 0.000000 23 O 2.087620 2.303267 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575843 -0.787032 1.445193 2 6 0 0.716140 -1.296582 0.031666 3 6 0 0.730539 1.267223 0.210659 4 6 0 0.616246 0.550067 1.533279 5 1 0 0.489120 -1.488131 2.258339 6 1 0 0.710521 -2.404396 -0.014763 7 1 0 0.746197 2.361988 0.368618 8 1 0 0.584038 1.131343 2.441907 9 6 0 2.060522 -0.735120 -0.517762 10 1 0 2.240670 -1.115062 -1.539329 11 1 0 2.893479 -1.146164 0.091999 12 6 0 2.075816 0.788051 -0.505109 13 1 0 1.819960 0.969711 -1.630835 14 1 0 2.522362 1.774964 -0.639700 15 6 0 -0.416723 0.843244 -0.733479 16 6 0 -0.414914 -0.711688 -0.857748 17 6 0 -2.321873 -0.030016 0.320792 18 1 0 -0.397593 1.380723 -1.699337 19 1 0 -0.362546 -1.088328 -1.895782 20 1 0 -3.384344 -0.000567 0.045025 21 1 0 -2.103428 -0.131737 1.393103 22 8 0 -1.713184 1.173069 -0.186911 23 8 0 -1.722819 -1.119723 -0.406112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149919 1.1670594 1.0658181 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1789759163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003190 -0.000439 -0.003784 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.548105518517E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9985 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 -0.001373196 -0.001076964 0.000118978 2 6 -0.000351389 0.002542262 -0.002230289 3 6 -0.009012487 -0.000056613 0.008893253 4 6 0.000771639 0.000018329 0.001600794 5 1 0.000176487 -0.000107875 -0.000025071 6 1 0.000633605 -0.000109779 -0.000227739 7 1 0.001527617 -0.001016005 -0.001859537 8 1 0.000723292 0.000004371 -0.000184903 9 6 -0.032328449 0.002354680 0.014835804 10 1 0.000007506 -0.000441397 -0.000049945 11 1 0.000915289 -0.000528410 0.000538230 12 6 0.081745413 -0.022698020 -0.048392502 13 1 -0.000695385 0.000737585 0.001384973 14 1 -0.045858206 0.018230142 0.023280195 15 6 0.003481499 0.001785566 0.002104567 16 6 -0.000536919 -0.000084258 0.000215280 17 6 0.000124373 -0.000131722 -0.000130586 18 1 -0.000229119 -0.000134845 -0.000136027 19 1 0.000125687 0.000028550 -0.000093928 20 1 -0.000011673 0.000009885 0.000013095 21 1 0.000012247 0.000008632 -0.000023061 22 8 0.000165990 0.000594625 -0.000048071 23 8 -0.000013820 0.000071260 0.000416490 ------------------------------------------------------------------- Cartesian Forces: Max 0.081745413 RMS 0.014243608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039027295 RMS 0.005528088 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00473 0.00396 0.00561 0.00595 0.00984 Eigenvalues --- 0.01400 0.01945 0.02190 0.02454 0.02624 Eigenvalues --- 0.03059 0.03268 0.03380 0.03493 0.03893 Eigenvalues --- 0.04018 0.04228 0.04683 0.04776 0.04970 Eigenvalues --- 0.05378 0.05578 0.05751 0.06671 0.07021 Eigenvalues --- 0.07235 0.07604 0.07878 0.08214 0.08426 Eigenvalues --- 0.08974 0.09478 0.09617 0.09791 0.10044 Eigenvalues --- 0.14100 0.15665 0.17997 0.19414 0.22336 Eigenvalues --- 0.23154 0.23402 0.24283 0.25113 0.25178 Eigenvalues --- 0.25219 0.25559 0.25764 0.25918 0.26734 Eigenvalues --- 0.27231 0.27944 0.29344 0.29678 0.30265 Eigenvalues --- 0.30447 0.31787 0.33298 0.34092 0.34418 Eigenvalues --- 0.41767 0.46367 0.64347 Eigenvectors required to have negative eigenvalues: D37 D40 D43 D58 D56 1 0.27978 0.27822 0.27154 -0.22657 -0.22446 D57 D55 D54 D11 D12 1 -0.19960 -0.19749 -0.19186 0.17047 0.16912 RFO step: Lambda0=1.815865360D-02 Lambda=-5.02514525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.07527153 RMS(Int)= 0.00471899 Iteration 2 RMS(Cart)= 0.00562287 RMS(Int)= 0.00126794 Iteration 3 RMS(Cart)= 0.00003320 RMS(Int)= 0.00126741 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.00008 0.00000 0.00186 0.00237 2.85415 R2 2.53338 -0.00120 0.00000 -0.00061 0.00074 2.53412 R3 2.03553 -0.00007 0.00000 -0.00005 -0.00005 2.03549 R4 2.09533 -0.00008 0.00000 -0.00037 -0.00037 2.09496 R5 2.94244 0.00257 0.00000 0.00369 0.00366 2.94610 R6 2.93513 0.00269 0.00000 0.00420 0.00351 2.93864 R7 2.85136 0.00097 0.00000 0.00465 0.00526 2.85661 R8 2.09044 0.00066 0.00000 -0.00146 -0.00146 2.08898 R9 3.01866 -0.00355 0.00000 -0.01383 -0.01328 3.00538 R10 2.91984 0.00144 0.00000 0.00289 0.00226 2.92210 R11 2.03926 -0.00014 0.00000 0.00091 0.00091 2.04017 R12 2.08762 -0.00010 0.00000 -0.00228 -0.00228 2.08534 R13 2.09971 -0.00059 0.00000 -0.00206 -0.00206 2.09765 R14 2.87862 -0.00147 0.00000 -0.00527 -0.00464 2.87398 R15 2.20841 -0.00161 0.00000 -0.01006 -0.01006 2.19835 R16 2.06276 0.00040 0.00000 -0.00670 -0.00670 2.05606 R17 2.94777 0.00384 0.00000 0.00869 0.00568 2.95344 R18 2.08909 0.00019 0.00000 0.00035 0.00035 2.08945 R19 2.73086 -0.00019 0.00000 -0.00165 -0.00186 2.72899 R20 2.08908 0.00009 0.00000 -0.00044 -0.00044 2.08864 R21 2.72611 0.00025 0.00000 -0.00088 -0.00114 2.72497 R22 2.07505 -0.00002 0.00000 -0.00003 -0.00003 2.07502 R23 2.07691 -0.00002 0.00000 -0.00009 -0.00009 2.07682 R24 2.72257 0.00019 0.00000 0.00168 0.00247 2.72504 R25 2.72194 0.00023 0.00000 -0.00065 0.00005 2.72199 A1 1.97742 0.00085 0.00000 -0.00134 -0.00295 1.97447 A2 2.08841 -0.00040 0.00000 0.00103 0.00178 2.09019 A3 2.21680 -0.00048 0.00000 -0.00018 0.00056 2.21736 A4 1.95638 -0.00006 0.00000 0.00238 0.00301 1.95940 A5 1.86401 0.00110 0.00000 -0.02269 -0.02468 1.83933 A6 1.91933 -0.00188 0.00000 -0.00145 -0.00029 1.91904 A7 1.92823 -0.00045 0.00000 0.00393 0.00563 1.93386 A8 1.92684 0.00110 0.00000 -0.00589 -0.00693 1.91991 A9 1.86595 0.00018 0.00000 0.02438 0.02379 1.88974 A10 1.92440 -0.00131 0.00000 -0.01092 -0.01026 1.91414 A11 1.89019 0.00030 0.00000 0.02590 0.02280 1.91299 A12 1.92726 -0.00058 0.00000 -0.01677 -0.01567 1.91159 A13 1.92722 0.00269 0.00000 0.00646 0.00839 1.93561 A14 1.94908 0.00234 0.00000 0.03417 0.03334 1.98241 A15 1.84336 -0.00352 0.00000 -0.03966 -0.03938 1.80399 A16 2.00285 0.00117 0.00000 0.00836 0.00690 2.00974 A17 2.20392 -0.00058 0.00000 -0.00285 -0.00213 2.20180 A18 2.07637 -0.00060 0.00000 -0.00545 -0.00473 2.07164 A19 1.92099 0.00024 0.00000 0.01319 0.01496 1.93595 A20 1.89676 0.00255 0.00000 0.00438 0.00581 1.90256 A21 1.94582 -0.00495 0.00000 -0.04055 -0.04599 1.89983 A22 1.83174 -0.00029 0.00000 0.00075 -0.00017 1.83158 A23 1.92830 -0.00004 0.00000 0.01573 0.01914 1.94744 A24 1.93673 0.00285 0.00000 0.00929 0.00902 1.94575 A25 1.87047 0.00669 0.00000 0.04015 0.03381 1.90428 A26 1.77279 0.00133 0.00000 0.00631 0.00631 1.77910 A27 1.69971 0.03234 0.00000 0.14725 0.15031 1.85002 A28 1.71655 0.00509 0.00000 0.01886 0.02040 1.73694 A29 1.40022 0.01013 0.00000 0.05405 0.05289 1.45311 A30 1.89795 -0.00151 0.00000 -0.01462 -0.01596 1.88199 A31 1.96883 0.00048 0.00000 0.00369 0.00383 1.97266 A32 1.95239 0.00064 0.00000 0.01037 0.01164 1.96403 A33 1.99876 0.00041 0.00000 0.00053 0.00043 1.99919 A34 1.83245 0.00013 0.00000 0.00252 0.00272 1.83517 A35 1.80802 -0.00004 0.00000 -0.00096 -0.00103 1.80699 A36 1.90774 0.00125 0.00000 0.01765 0.01666 1.92440 A37 1.95508 -0.00057 0.00000 -0.00450 -0.00424 1.95084 A38 1.95458 -0.00002 0.00000 -0.00632 -0.00531 1.94926 A39 1.99816 0.00016 0.00000 -0.00382 -0.00420 1.99397 A40 1.82963 -0.00114 0.00000 -0.00658 -0.00637 1.82326 A41 1.81373 0.00020 0.00000 0.00197 0.00196 1.81569 A42 2.02620 0.00000 0.00000 -0.00008 -0.00008 2.02612 A43 1.87329 -0.00015 0.00000 0.00132 0.00139 1.87467 A44 1.87126 -0.00003 0.00000 -0.00154 -0.00144 1.86982 A45 1.91467 -0.00006 0.00000 -0.00282 -0.00292 1.91175 A46 1.91739 -0.00022 0.00000 0.00347 0.00334 1.92073 A47 1.85272 0.00052 0.00000 -0.00040 -0.00032 1.85240 A48 1.89835 -0.00002 0.00000 0.00246 0.00105 1.89939 A49 1.89766 0.00059 0.00000 -0.00273 -0.00426 1.89341 A50 3.57018 0.03903 0.00000 0.18740 0.18412 3.75430 A51 3.07011 -0.02445 0.00000 -0.11763 -0.11909 2.95101 D1 3.11177 -0.00029 0.00000 0.00756 0.00780 3.11957 D2 0.99766 -0.00043 0.00000 0.01619 0.01514 1.01280 D3 -1.02095 -0.00028 0.00000 0.00060 0.00079 -1.02016 D4 0.00351 0.00048 0.00000 0.02227 0.02266 0.02617 D5 -2.11060 0.00035 0.00000 0.03090 0.03000 -2.08060 D6 2.15397 0.00049 0.00000 0.01531 0.01565 2.16962 D7 0.04490 0.00115 0.00000 0.02607 0.02598 0.07088 D8 -3.08629 0.00204 0.00000 0.01893 0.01915 -3.06715 D9 -3.13297 0.00031 0.00000 0.01008 0.00984 -3.12313 D10 0.01902 0.00121 0.00000 0.00295 0.00300 0.02203 D11 3.09623 0.00096 0.00000 -0.13797 -0.13658 2.95964 D12 1.09925 -0.00024 0.00000 -0.14838 -0.14788 0.95138 D13 -1.04077 -0.00234 0.00000 -0.13657 -0.13365 -1.17442 D14 0.96432 0.00061 0.00000 -0.12888 -0.12809 0.83623 D15 -1.03266 -0.00059 0.00000 -0.13929 -0.13939 -1.17204 D16 3.11050 -0.00269 0.00000 -0.12748 -0.12515 2.98535 D17 -1.13291 -0.00058 0.00000 -0.13884 -0.13778 -1.27069 D18 -3.12989 -0.00178 0.00000 -0.14924 -0.14908 3.00422 D19 1.01327 -0.00388 0.00000 -0.13743 -0.13484 0.87843 D20 0.93853 -0.00048 0.00000 -0.05315 -0.05273 0.88579 D21 -3.11100 0.00029 0.00000 -0.04772 -0.04835 3.12383 D22 -1.08112 0.00016 0.00000 -0.05228 -0.05205 -1.13317 D23 3.10621 -0.00110 0.00000 -0.05520 -0.05388 3.05233 D24 -0.94332 -0.00034 0.00000 -0.04978 -0.04950 -0.99282 D25 1.08656 -0.00046 0.00000 -0.05433 -0.05319 1.03337 D26 -1.07886 -0.00091 0.00000 -0.03899 -0.03643 -1.11529 D27 1.15480 -0.00014 0.00000 -0.03357 -0.03205 1.12275 D28 -3.09851 -0.00027 0.00000 -0.03812 -0.03575 -3.13426 D29 3.13043 0.00209 0.00000 0.02711 0.02725 -3.12551 D30 -0.02075 0.00127 0.00000 0.03370 0.03355 0.01280 D31 -1.04232 0.00479 0.00000 0.04469 0.04569 -0.99664 D32 2.08968 0.00396 0.00000 0.05128 0.05199 2.14167 D33 0.96822 0.00043 0.00000 0.00287 0.00288 0.97110 D34 -2.18296 -0.00040 0.00000 0.00945 0.00918 -2.17378 D35 0.90344 -0.00750 0.00000 -0.15565 -0.15752 0.74592 D36 2.69445 0.00036 0.00000 -0.12172 -0.12287 2.57158 D37 -2.16667 0.01695 0.00000 -0.03802 -0.03842 -2.20509 D38 3.01212 -0.00728 0.00000 -0.14879 -0.15022 2.86189 D39 -1.48006 0.00058 0.00000 -0.11486 -0.11557 -1.59563 D40 -0.05799 0.01717 0.00000 -0.03116 -0.03113 -0.08912 D41 -1.16128 -0.00512 0.00000 -0.12809 -0.12956 -1.29083 D42 0.62973 0.00274 0.00000 -0.09417 -0.09491 0.53482 D43 2.05180 0.01933 0.00000 -0.01047 -0.01047 2.04134 D44 -0.95029 0.00027 0.00000 -0.05232 -0.05256 -1.00285 D45 3.09576 0.00057 0.00000 -0.04411 -0.04334 3.05242 D46 1.06556 -0.00012 0.00000 -0.05223 -0.05246 1.01311 D47 -3.09819 0.00072 0.00000 -0.05028 -0.05130 3.13369 D48 0.94785 0.00102 0.00000 -0.04208 -0.04207 0.90578 D49 -1.08234 0.00033 0.00000 -0.05020 -0.05119 -1.13353 D50 1.08949 -0.00164 0.00000 -0.05236 -0.05460 1.03490 D51 -1.14765 -0.00134 0.00000 -0.04416 -0.04537 -1.19302 D52 3.10534 -0.00203 0.00000 -0.05228 -0.05449 3.05085 D53 0.09276 0.00561 0.00000 0.18601 0.18551 0.27827 D54 -1.73856 0.00079 0.00000 0.16307 0.16224 -1.57632 D55 2.23476 0.00244 0.00000 0.18578 0.18573 2.42049 D56 0.40344 -0.00238 0.00000 0.16284 0.16245 0.56589 D57 -2.02417 0.00378 0.00000 0.20187 0.20312 -1.82105 D58 2.42770 -0.00104 0.00000 0.17892 0.17984 2.60754 D59 0.02117 0.00023 0.00000 0.07345 0.07366 0.09484 D60 -2.18817 -0.00017 0.00000 0.06785 0.06880 -2.11937 D61 2.11922 0.00021 0.00000 0.07134 0.07230 2.19152 D62 2.24134 -0.00006 0.00000 0.06667 0.06601 2.30735 D63 0.03200 -0.00046 0.00000 0.06107 0.06114 0.09314 D64 -1.94380 -0.00008 0.00000 0.06456 0.06465 -1.87915 D65 -2.07090 0.00017 0.00000 0.06731 0.06664 -2.00426 D66 2.00295 -0.00023 0.00000 0.06171 0.06177 2.06471 D67 0.02715 0.00014 0.00000 0.06520 0.06527 0.09242 D68 -1.80942 0.00109 0.00000 -0.04034 -0.03969 -1.84911 D69 0.24603 -0.00030 0.00000 -0.05097 -0.05116 0.19488 D70 2.34826 0.00019 0.00000 -0.04970 -0.04995 2.29831 D71 1.77554 0.00082 0.00000 -0.04303 -0.04337 1.73218 D72 -0.29106 0.00001 0.00000 -0.05691 -0.05671 -0.34777 D73 -2.39396 0.00025 0.00000 -0.05058 -0.05006 -2.44402 D74 -2.42805 0.00004 0.00000 0.01871 0.01879 -2.40926 D75 1.63941 0.00019 0.00000 0.01977 0.01986 1.65928 D76 -0.43132 0.00019 0.00000 0.01737 0.01762 -0.41370 D77 2.44867 0.00018 0.00000 0.02847 0.02844 2.47711 D78 -1.61838 0.00001 0.00000 0.02960 0.02956 -1.58882 D79 0.45056 0.00012 0.00000 0.02786 0.02767 0.47823 Item Value Threshold Converged? Maximum Force 0.039027 0.000450 NO RMS Force 0.005528 0.000300 NO Maximum Displacement 0.343009 0.001800 NO RMS Displacement 0.075899 0.001200 NO Predicted change in Energy=-1.855320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.634733 0.655483 -0.015937 2 6 0 2.488567 1.125770 -1.443743 3 6 0 2.428023 -1.439482 -1.188443 4 6 0 2.551680 -0.676915 0.110903 5 1 0 2.743415 1.377220 0.776211 6 1 0 2.537041 2.230005 -1.529324 7 1 0 2.349663 -2.521992 -0.978612 8 1 0 2.562564 -1.230387 1.037788 9 6 0 1.100474 0.594386 -1.914211 10 1 0 0.815738 1.039720 -2.882896 11 1 0 0.321579 0.937335 -1.201559 12 6 0 1.155640 -0.923518 -1.991018 13 1 0 1.500842 -1.047876 -3.094953 14 1 0 0.561488 -1.807839 -2.211809 15 6 0 3.608934 -1.073198 -2.117075 16 6 0 3.586492 0.474694 -2.331929 17 6 0 5.502568 -0.106488 -1.122770 18 1 0 3.625440 -1.666236 -3.050123 19 1 0 3.496151 0.784949 -3.388896 20 1 0 6.565658 -0.161845 -1.392030 21 1 0 5.281724 0.092650 -0.064761 22 8 0 4.892286 -1.352253 -1.516556 23 8 0 4.907367 0.910357 -1.951358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510353 0.000000 3 C 2.409643 2.578635 0.000000 4 C 1.340997 2.381298 1.511654 0.000000 5 H 1.077132 2.248638 3.448644 2.167687 0.000000 6 H 2.186093 1.108607 3.686898 3.337776 2.466845 7 H 3.332320 3.679919 1.105440 2.152246 4.293984 8 H 2.161493 3.422710 2.240073 1.079613 2.626926 9 C 2.441542 1.559010 2.534905 2.797015 3.248147 10 H 3.416992 2.208375 3.408383 3.863051 4.149568 11 H 2.614540 2.188606 3.175931 3.049871 3.157588 12 C 2.929489 2.505151 1.590379 2.535313 3.933444 13 H 3.696956 2.902900 2.155876 3.394022 4.734025 14 H 3.897199 3.592996 2.160305 3.261111 4.881974 15 C 2.890015 2.558135 1.546309 2.497741 3.889058 16 C 2.510448 1.555060 2.512704 2.892139 3.344528 17 C 3.167043 3.271954 3.351718 3.248858 3.663393 18 H 3.946918 3.415879 2.225102 3.481925 4.968040 19 H 3.483627 2.216980 3.306204 3.908666 4.273817 20 H 4.244270 4.275897 4.335184 4.316957 4.656128 21 H 2.706608 3.281868 3.428367 2.841871 2.966541 22 O 3.373338 3.453080 2.487541 2.929700 4.162265 23 O 2.995944 2.480861 3.500132 3.510216 3.512874 6 7 8 9 10 6 H 0.000000 7 H 4.787470 0.000000 8 H 4.308715 2.404046 0.000000 9 C 2.210682 3.485345 3.765873 0.000000 10 H 2.492353 4.320302 4.855569 1.103516 0.000000 11 H 2.585865 4.016189 3.838712 1.110030 1.755440 12 C 3.473635 2.237359 3.353695 1.520846 2.182952 13 H 3.777487 2.715219 4.270844 2.061909 2.207349 14 H 4.546734 2.286561 3.859746 2.479870 2.936595 15 C 3.522153 2.231785 3.327575 3.019000 3.585087 16 C 2.196962 3.513024 3.912892 2.523708 2.880954 17 C 3.797214 3.974450 3.817693 4.527255 5.135972 18 H 4.321821 2.578969 4.246255 3.574375 3.904431 19 H 2.542850 4.249678 4.952645 2.819623 2.739627 20 H 4.687168 4.849311 4.803181 5.541912 6.060364 21 H 3.774456 4.033418 3.218675 4.599463 5.365059 22 O 4.287180 2.850018 3.459353 4.280814 4.920027 23 O 2.745547 4.389658 4.360720 3.820164 4.198324 11 12 13 14 15 11 H 0.000000 12 C 2.186705 0.000000 13 H 2.986079 1.163315 0.000000 14 H 2.934986 1.088021 1.496620 0.000000 15 C 3.960697 2.461087 2.323993 3.136176 0.000000 16 C 3.485891 2.824936 2.692650 3.791443 1.562894 17 C 5.285681 4.507458 4.559554 5.338059 2.347130 18 H 4.594700 2.788054 2.213209 3.179721 1.105688 19 H 3.858182 3.217284 2.725236 4.089050 2.254543 20 H 6.342948 5.496110 5.416397 6.279442 3.177808 21 H 5.158376 4.665580 4.977744 5.522889 2.892995 22 O 5.121797 3.790970 3.753116 4.409847 1.444121 23 O 4.646760 4.176138 4.092297 5.132552 2.376527 16 17 18 19 20 16 C 0.000000 17 C 2.339056 0.000000 18 H 2.258517 3.109841 0.000000 19 H 1.105260 3.155265 2.477860 0.000000 20 H 3.188105 1.098055 3.695585 3.782296 0.000000 21 H 2.856540 1.099005 3.840487 3.836330 1.864107 22 O 2.389072 1.442027 2.013781 3.165831 2.057365 23 O 1.441994 1.440415 3.080495 2.018359 2.052411 21 22 23 21 H 0.000000 22 O 2.084973 0.000000 23 O 2.089985 2.304058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564907 -0.737615 1.460942 2 6 0 0.716415 -1.280362 0.059644 3 6 0 0.735846 1.295444 0.178824 4 6 0 0.626590 0.600790 1.516964 5 1 0 0.469165 -1.418091 2.290400 6 1 0 0.685679 -2.388215 0.032679 7 1 0 0.797010 2.388658 0.330942 8 1 0 0.608211 1.202271 2.413316 9 6 0 2.094985 -0.752365 -0.441627 10 1 0 2.385364 -1.243683 -1.386103 11 1 0 2.880449 -1.044571 0.286266 12 6 0 2.015145 0.758267 -0.598438 13 1 0 1.666239 0.818490 -1.706563 14 1 0 2.594563 1.639107 -0.867114 15 6 0 -0.440445 0.861615 -0.726274 16 6 0 -0.393299 -0.694915 -0.859051 17 6 0 -2.316621 -0.081458 0.322341 18 1 0 -0.468013 1.404123 -1.689327 19 1 0 -0.299614 -1.059156 -1.898354 20 1 0 -3.380890 -0.057519 0.053114 21 1 0 -2.090918 -0.220774 1.388859 22 8 0 -1.727197 1.151380 -0.138233 23 8 0 -1.706351 -1.131011 -0.452774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170418 1.1684017 1.0704107 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3699717055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010434 -0.000433 -0.003365 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.722306630038E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9981 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 -0.001501460 -0.001943072 0.000176977 2 6 -0.000598118 0.004527308 -0.001635394 3 6 -0.014867472 0.000801369 0.006982478 4 6 0.000183722 -0.000178404 0.001815463 5 1 0.000287362 -0.000196508 -0.000109096 6 1 0.000558132 -0.000179931 -0.000124010 7 1 0.002140321 -0.000949945 -0.003661351 8 1 0.001118653 0.000056029 -0.000286824 9 6 -0.021895126 0.000047144 0.010946374 10 1 0.000657797 -0.001025940 -0.000336214 11 1 0.000674749 -0.000503802 0.000096427 12 6 0.063811834 -0.018812309 -0.042773806 13 1 -0.001755391 -0.000212457 0.001774842 14 1 -0.032818869 0.015526250 0.023836093 15 6 0.003473726 0.001711023 0.002963928 16 6 -0.000091070 0.000669943 -0.000296032 17 6 0.000285773 -0.000273332 -0.000329569 18 1 -0.000458279 -0.000198089 -0.000076541 19 1 0.000367531 0.000234984 -0.000166784 20 1 -0.000072906 -0.000021296 -0.000010255 21 1 0.000054732 0.000023622 -0.000043832 22 8 0.000390080 0.000965937 0.000132709 23 8 0.000054279 -0.000068525 0.001124416 ------------------------------------------------------------------- Cartesian Forces: Max 0.063811834 RMS 0.011484789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023279057 RMS 0.003963660 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00368 0.00401 0.00582 0.00616 0.00985 Eigenvalues --- 0.01399 0.01948 0.02192 0.02450 0.02615 Eigenvalues --- 0.03060 0.03283 0.03389 0.03492 0.03914 Eigenvalues --- 0.04007 0.04209 0.04689 0.04781 0.04975 Eigenvalues --- 0.05382 0.05543 0.05748 0.06676 0.07008 Eigenvalues --- 0.07238 0.07610 0.07852 0.08178 0.08421 Eigenvalues --- 0.08974 0.09464 0.09609 0.09789 0.09976 Eigenvalues --- 0.14029 0.15571 0.17951 0.19355 0.22299 Eigenvalues --- 0.23147 0.23313 0.24250 0.25110 0.25175 Eigenvalues --- 0.25219 0.25555 0.25758 0.25896 0.26730 Eigenvalues --- 0.27227 0.27895 0.29333 0.29579 0.30196 Eigenvalues --- 0.30362 0.31748 0.33119 0.34012 0.34389 Eigenvalues --- 0.41744 0.46379 0.64289 Eigenvectors required to have negative eigenvalues: D40 D37 D43 D58 D56 1 0.31055 0.30915 0.29765 -0.21539 -0.21283 A51 D57 D55 D54 D39 1 -0.19794 -0.18502 -0.18246 -0.17618 0.16879 RFO step: Lambda0=2.070955905D-02 Lambda=-3.21110516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.10175821 RMS(Int)= 0.01585358 Iteration 2 RMS(Cart)= 0.01729195 RMS(Int)= 0.00258640 Iteration 3 RMS(Cart)= 0.00034881 RMS(Int)= 0.00256583 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00256583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85415 -0.00012 0.00000 0.00388 0.00459 2.85874 R2 2.53412 -0.00146 0.00000 -0.00162 -0.00008 2.53404 R3 2.03549 -0.00018 0.00000 -0.00079 -0.00079 2.03469 R4 2.09496 -0.00015 0.00000 -0.00321 -0.00321 2.09175 R5 2.94610 0.00204 0.00000 0.00934 0.00955 2.95565 R6 2.93864 0.00185 0.00000 0.00819 0.00743 2.94607 R7 2.85661 0.00104 0.00000 0.00787 0.00849 2.86510 R8 2.08898 0.00008 0.00000 -0.00139 -0.00139 2.08759 R9 3.00538 -0.00618 0.00000 -0.00742 -0.00671 2.99867 R10 2.92210 0.00159 0.00000 0.00612 0.00529 2.92740 R11 2.04017 -0.00026 0.00000 0.00079 0.00079 2.04097 R12 2.08534 -0.00029 0.00000 -0.00766 -0.00766 2.07768 R13 2.09765 -0.00057 0.00000 0.00039 0.00039 2.09804 R14 2.87398 0.00049 0.00000 0.00346 0.00416 2.87815 R15 2.19835 -0.00218 0.00000 -0.02613 -0.02613 2.17222 R16 2.05606 0.00047 0.00000 0.00444 0.00444 2.06050 R17 2.95344 0.00310 0.00000 0.01434 0.00924 2.96268 R18 2.08945 0.00016 0.00000 -0.00058 -0.00058 2.08886 R19 2.72899 0.00019 0.00000 -0.00112 -0.00177 2.72722 R20 2.08864 0.00020 0.00000 -0.00040 -0.00040 2.08823 R21 2.72497 0.00037 0.00000 -0.00259 -0.00312 2.72185 R22 2.07502 -0.00007 0.00000 -0.00021 -0.00021 2.07481 R23 2.07682 -0.00005 0.00000 -0.00011 -0.00011 2.07671 R24 2.72504 0.00010 0.00000 0.00348 0.00551 2.73055 R25 2.72199 0.00013 0.00000 -0.00076 0.00105 2.72304 A1 1.97447 0.00051 0.00000 -0.00657 -0.00960 1.96487 A2 2.09019 -0.00018 0.00000 0.00470 0.00610 2.09629 A3 2.21736 -0.00034 0.00000 0.00087 0.00223 2.21959 A4 1.95940 0.00029 0.00000 0.01205 0.01277 1.97217 A5 1.83933 -0.00010 0.00000 -0.04647 -0.04918 1.79015 A6 1.91904 -0.00141 0.00000 -0.00457 -0.00235 1.91669 A7 1.93386 0.00054 0.00000 0.01799 0.02163 1.95549 A8 1.91991 0.00043 0.00000 -0.01223 -0.01334 1.90657 A9 1.88974 0.00021 0.00000 0.03340 0.03044 1.92018 A10 1.91414 -0.00045 0.00000 -0.01394 -0.01332 1.90082 A11 1.91299 0.00032 0.00000 0.04126 0.03628 1.94927 A12 1.91159 -0.00149 0.00000 -0.03867 -0.03660 1.87499 A13 1.93561 0.00128 0.00000 0.00095 0.00489 1.94050 A14 1.98241 0.00143 0.00000 0.04551 0.04524 2.02765 A15 1.80399 -0.00113 0.00000 -0.03490 -0.03620 1.76779 A16 2.00974 0.00121 0.00000 0.01187 0.00908 2.01882 A17 2.20180 -0.00061 0.00000 -0.00321 -0.00186 2.19993 A18 2.07164 -0.00060 0.00000 -0.00861 -0.00728 2.06436 A19 1.93595 0.00037 0.00000 0.03334 0.03813 1.97408 A20 1.90256 0.00141 0.00000 -0.00977 -0.00828 1.89428 A21 1.89983 -0.00293 0.00000 -0.04551 -0.05777 1.84206 A22 1.83158 0.00009 0.00000 0.00748 0.00583 1.83740 A23 1.94744 -0.00024 0.00000 0.02458 0.03091 1.97836 A24 1.94575 0.00152 0.00000 -0.00798 -0.00772 1.93804 A25 1.90428 0.00392 0.00000 0.00753 -0.00577 1.89850 A26 1.77910 0.00148 0.00000 0.03892 0.03898 1.81807 A27 1.85002 0.01936 0.00000 0.11593 0.12178 1.97181 A28 1.73694 0.00393 0.00000 0.01962 0.02122 1.75816 A29 1.45311 0.00932 0.00000 0.07232 0.06575 1.51886 A30 1.88199 -0.00088 0.00000 -0.02481 -0.02876 1.85323 A31 1.97266 -0.00007 0.00000 0.00740 0.00821 1.98087 A32 1.96403 0.00088 0.00000 0.01521 0.01836 1.98239 A33 1.99919 0.00036 0.00000 0.00442 0.00503 2.00422 A34 1.83517 -0.00033 0.00000 0.00022 0.00010 1.83527 A35 1.80699 0.00013 0.00000 -0.00056 -0.00088 1.80611 A36 1.92440 0.00056 0.00000 0.01870 0.01597 1.94037 A37 1.95084 -0.00013 0.00000 -0.00651 -0.00590 1.94494 A38 1.94926 -0.00007 0.00000 -0.00356 -0.00058 1.94868 A39 1.99397 -0.00002 0.00000 -0.00388 -0.00384 1.99013 A40 1.82326 -0.00057 0.00000 -0.01070 -0.01125 1.81201 A41 1.81569 0.00017 0.00000 0.00441 0.00438 1.82007 A42 2.02612 0.00000 0.00000 -0.00053 -0.00052 2.02559 A43 1.87467 -0.00008 0.00000 0.00287 0.00318 1.87785 A44 1.86982 -0.00002 0.00000 -0.00172 -0.00139 1.86843 A45 1.91175 -0.00009 0.00000 -0.00628 -0.00677 1.90498 A46 1.92073 -0.00018 0.00000 0.00528 0.00477 1.92550 A47 1.85240 0.00041 0.00000 0.00053 0.00096 1.85336 A48 1.89939 0.00027 0.00000 0.00483 0.00092 1.90031 A49 1.89341 0.00035 0.00000 -0.00692 -0.01048 1.88293 A50 3.75430 0.02328 0.00000 0.12347 0.11601 3.87031 A51 2.95101 -0.02017 0.00000 -0.14963 -0.15122 2.79979 D1 3.11957 -0.00006 0.00000 0.00743 0.00727 3.12684 D2 1.01280 -0.00082 0.00000 0.00844 0.00539 1.01819 D3 -1.02016 -0.00032 0.00000 -0.00321 -0.00273 -1.02289 D4 0.02617 0.00026 0.00000 0.02812 0.02876 0.05493 D5 -2.08060 -0.00050 0.00000 0.02914 0.02687 -2.05373 D6 2.16962 -0.00001 0.00000 0.01749 0.01875 2.18838 D7 0.07088 0.00011 0.00000 0.03369 0.03384 0.10472 D8 -3.06715 0.00085 0.00000 0.01601 0.01708 -3.05006 D9 -3.12313 -0.00023 0.00000 0.01128 0.01060 -3.11253 D10 0.02203 0.00051 0.00000 -0.00640 -0.00615 0.01587 D11 2.95964 0.00134 0.00000 -0.21044 -0.20812 2.75152 D12 0.95138 0.00019 0.00000 -0.23242 -0.23199 0.71939 D13 -1.17442 -0.00072 0.00000 -0.18857 -0.18484 -1.35926 D14 0.83623 0.00074 0.00000 -0.20638 -0.20480 0.63142 D15 -1.17204 -0.00040 0.00000 -0.22836 -0.22867 -1.40071 D16 2.98535 -0.00131 0.00000 -0.18451 -0.18152 2.80382 D17 -1.27069 -0.00025 0.00000 -0.22360 -0.22238 -1.49307 D18 3.00422 -0.00139 0.00000 -0.24558 -0.24625 2.75797 D19 0.87843 -0.00231 0.00000 -0.20173 -0.19910 0.67933 D20 0.88579 -0.00016 0.00000 -0.08094 -0.08065 0.80515 D21 3.12383 0.00016 0.00000 -0.07627 -0.07764 3.04619 D22 -1.13317 0.00025 0.00000 -0.07719 -0.07630 -1.20947 D23 3.05233 -0.00046 0.00000 -0.07721 -0.07521 2.97712 D24 -0.99282 -0.00015 0.00000 -0.07254 -0.07221 -1.06502 D25 1.03337 -0.00006 0.00000 -0.07345 -0.07087 0.96250 D26 -1.11529 0.00060 0.00000 -0.04170 -0.03741 -1.15270 D27 1.12275 0.00091 0.00000 -0.03702 -0.03441 1.08834 D28 -3.13426 0.00100 0.00000 -0.03794 -0.03307 3.11586 D29 -3.12551 0.00150 0.00000 0.03918 0.04038 -3.08513 D30 0.01280 0.00082 0.00000 0.05546 0.05577 0.06857 D31 -0.99664 0.00300 0.00000 0.05795 0.06138 -0.93525 D32 2.14167 0.00232 0.00000 0.07423 0.07678 2.21845 D33 0.97110 0.00103 0.00000 0.01783 0.01732 0.98842 D34 -2.17378 0.00035 0.00000 0.03411 0.03271 -2.14107 D35 0.74592 -0.00528 0.00000 -0.22847 -0.22934 0.51658 D36 2.57158 0.00088 0.00000 -0.18843 -0.19130 2.38028 D37 -2.20509 0.01489 0.00000 -0.07884 -0.07812 -2.28321 D38 2.86189 -0.00480 0.00000 -0.21796 -0.21814 2.64376 D39 -1.59563 0.00136 0.00000 -0.17793 -0.18010 -1.77573 D40 -0.08912 0.01537 0.00000 -0.06833 -0.06691 -0.15604 D41 -1.29083 -0.00312 0.00000 -0.18423 -0.18370 -1.47453 D42 0.53482 0.00304 0.00000 -0.14420 -0.14566 0.38917 D43 2.04134 0.01705 0.00000 -0.03461 -0.03247 2.00886 D44 -1.00285 -0.00012 0.00000 -0.09429 -0.09418 -1.09703 D45 3.05242 0.00015 0.00000 -0.08604 -0.08430 2.96812 D46 1.01311 -0.00057 0.00000 -0.10080 -0.10185 0.91126 D47 3.13369 0.00058 0.00000 -0.07928 -0.08022 3.05348 D48 0.90578 0.00085 0.00000 -0.07103 -0.07034 0.83544 D49 -1.13353 0.00013 0.00000 -0.08579 -0.08789 -1.22142 D50 1.03490 -0.00100 0.00000 -0.08206 -0.08586 0.94904 D51 -1.19302 -0.00073 0.00000 -0.07382 -0.07598 -1.26900 D52 3.05085 -0.00145 0.00000 -0.08857 -0.09353 2.95732 D53 0.27827 0.00359 0.00000 0.26918 0.26595 0.54422 D54 -1.57632 -0.00073 0.00000 0.21650 0.21601 -1.36032 D55 2.42049 0.00187 0.00000 0.29609 0.29345 2.71394 D56 0.56589 -0.00245 0.00000 0.24341 0.24350 0.80940 D57 -1.82105 0.00281 0.00000 0.31613 0.31592 -1.50513 D58 2.60754 -0.00151 0.00000 0.26345 0.26598 2.87352 D59 0.09484 0.00049 0.00000 0.12312 0.12336 0.21820 D60 -2.11937 0.00022 0.00000 0.11935 0.12103 -1.99835 D61 2.19152 0.00037 0.00000 0.12232 0.12427 2.31579 D62 2.30735 -0.00004 0.00000 0.11612 0.11482 2.42217 D63 0.09314 -0.00031 0.00000 0.11235 0.11249 0.20562 D64 -1.87915 -0.00016 0.00000 0.11532 0.11573 -1.76343 D65 -2.00426 0.00009 0.00000 0.11774 0.11629 -1.88798 D66 2.06471 -0.00019 0.00000 0.11397 0.11395 2.17866 D67 0.09242 -0.00004 0.00000 0.11694 0.11719 0.20961 D68 -1.84911 0.00063 0.00000 -0.07588 -0.07310 -1.92221 D69 0.19488 -0.00017 0.00000 -0.09765 -0.09818 0.09670 D70 2.29831 0.00015 0.00000 -0.09283 -0.09288 2.20543 D71 1.73218 0.00050 0.00000 -0.08129 -0.08247 1.64971 D72 -0.34777 0.00021 0.00000 -0.09536 -0.09447 -0.44224 D73 -2.44402 0.00041 0.00000 -0.08827 -0.08718 -2.53120 D74 -2.40926 0.00002 0.00000 0.04165 0.04186 -2.36740 D75 1.65928 0.00014 0.00000 0.04450 0.04481 1.70409 D76 -0.41370 0.00016 0.00000 0.04125 0.04219 -0.37151 D77 2.47711 0.00000 0.00000 0.04220 0.04202 2.51913 D78 -1.58882 -0.00013 0.00000 0.04384 0.04356 -1.54526 D79 0.47823 -0.00010 0.00000 0.03947 0.03857 0.51680 Item Value Threshold Converged? Maximum Force 0.023279 0.000450 NO RMS Force 0.003964 0.000300 NO Maximum Displacement 0.482855 0.001800 NO RMS Displacement 0.112317 0.001200 NO Predicted change in Energy=-6.851627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659702 0.644729 -0.036883 2 6 0 2.506807 1.101665 -1.470879 3 6 0 2.392445 -1.463802 -1.194879 4 6 0 2.524211 -0.682550 0.097788 5 1 0 2.791256 1.368366 0.749471 6 1 0 2.602627 2.198189 -1.587903 7 1 0 2.229334 -2.529525 -0.954046 8 1 0 2.513233 -1.229002 1.029313 9 6 0 1.073398 0.595188 -1.838465 10 1 0 0.623316 1.145331 -2.677263 11 1 0 0.401597 0.779187 -0.973910 12 6 0 1.223868 -0.896557 -2.106299 13 1 0 1.674561 -0.879869 -3.163617 14 1 0 0.550060 -1.674084 -2.467325 15 6 0 3.635911 -1.141418 -2.060677 16 6 0 3.568716 0.394683 -2.366974 17 6 0 5.491144 -0.043221 -1.126727 18 1 0 3.732428 -1.788642 -2.951547 19 1 0 3.419610 0.634322 -3.435369 20 1 0 6.557298 -0.123844 -1.376319 21 1 0 5.258206 0.277783 -0.101845 22 8 0 4.887326 -1.333591 -1.367992 23 8 0 4.901016 0.861201 -2.080756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512782 0.000000 3 C 2.420389 2.582803 0.000000 4 C 1.340956 2.375803 1.516148 0.000000 5 H 1.076712 2.254328 3.458427 2.168469 0.000000 6 H 2.195942 1.106906 3.689014 3.338617 2.487470 7 H 3.332010 3.678267 1.104704 2.145839 4.290836 8 H 2.160809 3.418042 2.239811 1.080032 2.627152 9 C 2.400939 1.564065 2.528542 2.736156 3.200977 10 H 3.371806 2.237143 3.483512 3.828245 4.061061 11 H 2.448497 2.186979 3.007208 2.791183 3.004604 12 C 2.952907 2.458166 1.586828 2.568012 3.967619 13 H 3.615434 2.735776 2.175376 3.376033 4.649066 14 H 3.966678 3.539286 2.248938 3.385295 4.962584 15 C 2.870374 2.579566 1.549111 2.470912 3.861267 16 C 2.513593 1.558993 2.492265 2.885563 3.356297 17 C 3.110964 3.214883 3.409491 3.272747 3.578001 18 H 3.945541 3.471080 2.233149 3.461455 4.954798 19 H 3.482423 2.216042 3.236817 3.875447 4.294942 20 H 4.192380 4.232883 4.378860 4.330235 4.574794 21 H 2.625089 3.181703 3.527100 2.904621 2.828418 22 O 3.263113 3.407041 2.504267 2.855990 4.022154 23 O 3.041013 2.482340 3.533177 3.574692 3.566298 6 7 8 9 10 6 H 0.000000 7 H 4.784601 0.000000 8 H 4.313172 2.388655 0.000000 9 C 2.229560 3.447059 3.691198 0.000000 10 H 2.492567 4.365013 4.790402 1.099461 0.000000 11 H 2.689812 3.780025 3.536203 1.110237 1.756312 12 C 3.427414 2.237237 3.406617 1.523050 2.203627 13 H 3.580310 2.812711 4.290213 2.072008 2.333044 14 H 4.470002 2.416972 4.034678 2.412249 2.828170 15 C 3.527629 2.264935 3.288786 3.103490 3.832118 16 C 2.189272 3.513019 3.909625 2.558541 3.055345 17 C 3.685123 4.104989 3.862971 4.520024 5.245243 18 H 4.362430 2.607337 4.200819 3.740593 4.283691 19 H 2.554657 4.193286 4.922081 2.838370 2.941958 20 H 4.590864 4.969597 4.833519 5.550113 6.206079 21 H 3.598393 4.216787 3.329384 4.541940 5.372861 22 O 4.212088 2.943897 3.375549 4.299718 5.103041 23 O 2.704262 4.461432 4.443308 3.844493 4.328426 11 12 13 14 15 11 H 0.000000 12 C 2.183243 0.000000 13 H 3.027824 1.149489 0.000000 14 H 2.875912 1.090370 1.542758 0.000000 15 C 3.915427 2.424868 2.265342 3.157779 0.000000 16 C 3.481251 2.689528 2.418045 3.660895 1.567782 17 C 5.157828 4.460648 4.406269 5.373196 2.349509 18 H 4.647496 2.793408 2.259570 3.221034 1.105379 19 H 3.897200 2.988528 2.326331 3.807908 2.256062 20 H 6.234585 5.438330 5.254249 6.299243 3.168329 21 H 4.959693 4.655405 4.853567 5.618890 2.912559 22 O 4.974022 3.762581 3.708367 4.487354 1.443185 23 O 4.634285 4.075755 3.822816 5.050537 2.368835 16 17 18 19 20 16 C 0.000000 17 C 2.329314 0.000000 18 H 2.266150 3.077262 0.000000 19 H 1.105046 3.174924 2.490520 0.000000 20 H 3.190908 1.097944 3.637690 3.828784 0.000000 21 H 2.828224 1.098948 3.836523 3.823602 1.863660 22 O 2.392411 1.444943 2.012090 3.209504 2.062127 23 O 1.440341 1.440972 3.024159 2.020152 2.051784 21 22 23 21 H 0.000000 22 O 2.082597 0.000000 23 O 2.093812 2.307668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537011 -0.647332 1.487962 2 6 0 0.697577 -1.263358 0.115650 3 6 0 0.771518 1.318306 0.095284 4 6 0 0.651583 0.688589 1.469248 5 1 0 0.416563 -1.277920 2.352346 6 1 0 0.619038 -2.367432 0.125359 7 1 0 0.917779 2.407047 0.212002 8 1 0 0.653643 1.338433 2.331900 9 6 0 2.122981 -0.780040 -0.309702 10 1 0 2.581950 -1.415694 -1.080485 11 1 0 2.797282 -0.853077 0.569280 12 6 0 1.949187 0.668576 -0.746720 13 1 0 1.499188 0.523616 -1.794485 14 1 0 2.610824 1.409986 -1.195557 15 6 0 -0.466421 0.879279 -0.726000 16 6 0 -0.374991 -0.680583 -0.854109 17 6 0 -2.304503 -0.133385 0.330483 18 1 0 -0.572778 1.418406 -1.685110 19 1 0 -0.221759 -1.038878 -1.888165 20 1 0 -3.371704 -0.098630 0.074835 21 1 0 -2.066915 -0.330974 1.385091 22 8 0 -1.720947 1.130065 -0.058128 23 8 0 -1.699898 -1.131965 -0.514320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266573 1.1721203 1.0817381 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0230479342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.022095 -0.001153 0.000277 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.769342367926E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9980 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 -0.000367987 -0.001573945 0.000437856 2 6 -0.000436754 0.006201921 0.000146531 3 6 -0.014578702 0.000528337 0.003242267 4 6 -0.001145600 -0.001821846 0.002801188 5 1 0.000562960 -0.000184822 -0.000238149 6 1 -0.000486516 -0.000152822 0.000272040 7 1 0.003612623 -0.001139930 -0.005660613 8 1 0.001425915 0.000048049 -0.000323146 9 6 -0.012024518 -0.002994777 0.005398489 10 1 0.002399598 -0.001372027 -0.001572435 11 1 -0.001670240 0.000605789 -0.001671733 12 6 0.042737938 -0.009446623 -0.030006143 13 1 -0.003355826 -0.003081771 -0.000502391 14 1 -0.021932668 0.009691325 0.024023878 15 6 0.001770643 0.001062986 0.002826037 16 6 0.001831778 0.002378094 -0.001121426 17 6 0.000672401 -0.000620233 -0.000630823 18 1 -0.001114756 -0.000027639 -0.000154559 19 1 0.001182199 0.000782081 -0.000321405 20 1 -0.000223772 -0.000118200 -0.000107365 21 1 0.000220809 0.000074470 -0.000057042 22 8 0.000853529 0.001367441 0.000242247 23 8 0.000066948 -0.000205859 0.002976700 ------------------------------------------------------------------- Cartesian Forces: Max 0.042737938 RMS 0.008123523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014870056 RMS 0.002768585 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00074 0.00415 0.00581 0.00721 0.00984 Eigenvalues --- 0.01397 0.01946 0.02203 0.02444 0.02597 Eigenvalues --- 0.03054 0.03280 0.03366 0.03476 0.03905 Eigenvalues --- 0.03978 0.04176 0.04672 0.04702 0.04952 Eigenvalues --- 0.05321 0.05499 0.05744 0.06646 0.06979 Eigenvalues --- 0.07237 0.07595 0.07800 0.08129 0.08392 Eigenvalues --- 0.08972 0.09378 0.09581 0.09777 0.09881 Eigenvalues --- 0.13853 0.15287 0.17822 0.19137 0.22190 Eigenvalues --- 0.23126 0.23166 0.24184 0.25105 0.25166 Eigenvalues --- 0.25217 0.25543 0.25741 0.25853 0.26719 Eigenvalues --- 0.27213 0.27763 0.29284 0.29362 0.29948 Eigenvalues --- 0.30169 0.31661 0.32791 0.33805 0.34291 Eigenvalues --- 0.41696 0.46381 0.64110 Eigenvectors required to have negative eigenvalues: D40 D37 D43 A51 D58 1 -0.38649 -0.38101 -0.35886 0.29812 0.20667 D56 D39 D36 D54 A29 1 0.20371 -0.17395 -0.16847 0.16571 -0.16515 RFO step: Lambda0=2.629232187D-02 Lambda=-1.31286478D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10104319 RMS(Int)= 0.01481728 Iteration 2 RMS(Cart)= 0.01474449 RMS(Int)= 0.00162944 Iteration 3 RMS(Cart)= 0.00028395 RMS(Int)= 0.00160354 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00160354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85874 0.00032 0.00000 0.00608 0.00741 2.86615 R2 2.53404 -0.00028 0.00000 0.00093 0.00165 2.53569 R3 2.03469 -0.00023 0.00000 -0.00183 -0.00183 2.03286 R4 2.09175 -0.00022 0.00000 -0.00828 -0.00828 2.08347 R5 2.95565 0.00385 0.00000 0.02341 0.02384 2.97949 R6 2.94607 0.00198 0.00000 0.01907 0.01877 2.96484 R7 2.86510 0.00154 0.00000 0.01223 0.01157 2.87668 R8 2.08759 -0.00067 0.00000 -0.00693 -0.00693 2.08066 R9 2.99867 -0.00540 0.00000 0.00910 0.00898 3.00765 R10 2.92740 0.00150 0.00000 0.00840 0.00803 2.93542 R11 2.04097 -0.00032 0.00000 -0.00022 -0.00022 2.04075 R12 2.07768 -0.00047 0.00000 -0.01441 -0.01441 2.06327 R13 2.09804 -0.00019 0.00000 0.00941 0.00941 2.10746 R14 2.87815 0.00091 0.00000 -0.00654 -0.00603 2.87212 R15 2.17222 -0.00090 0.00000 0.01991 0.01991 2.19213 R16 2.06050 -0.00131 0.00000 0.00115 0.00115 2.06165 R17 2.96268 0.00310 0.00000 0.02168 0.01818 2.98086 R18 2.08886 0.00004 0.00000 -0.00490 -0.00490 2.08396 R19 2.72722 0.00088 0.00000 0.00450 0.00359 2.73082 R20 2.08823 0.00032 0.00000 0.00028 0.00028 2.08851 R21 2.72185 0.00068 0.00000 -0.00615 -0.00623 2.71562 R22 2.07481 -0.00018 0.00000 0.00009 0.00009 2.07491 R23 2.07671 -0.00008 0.00000 0.00010 0.00010 2.07681 R24 2.73055 -0.00004 0.00000 0.00203 0.00357 2.73412 R25 2.72304 -0.00001 0.00000 -0.00216 -0.00040 2.72265 A1 1.96487 0.00021 0.00000 -0.00489 -0.00590 1.95898 A2 2.09629 -0.00006 0.00000 0.00552 0.00599 2.10228 A3 2.21959 -0.00014 0.00000 -0.00081 -0.00032 2.21927 A4 1.97217 0.00053 0.00000 0.03128 0.03119 2.00336 A5 1.79015 0.00000 0.00000 -0.03301 -0.03382 1.75632 A6 1.91669 -0.00153 0.00000 -0.02803 -0.02697 1.88972 A7 1.95549 0.00101 0.00000 0.02021 0.02237 1.97785 A8 1.90657 0.00007 0.00000 -0.01350 -0.01333 1.89324 A9 1.92018 -0.00013 0.00000 0.02243 0.01953 1.93970 A10 1.90082 0.00028 0.00000 -0.00880 -0.00750 1.89332 A11 1.94927 0.00036 0.00000 0.03795 0.03500 1.98428 A12 1.87499 -0.00220 0.00000 -0.07042 -0.06945 1.80554 A13 1.94050 -0.00002 0.00000 -0.01060 -0.00893 1.93156 A14 2.02765 0.00061 0.00000 0.05597 0.05614 2.08379 A15 1.76779 0.00094 0.00000 -0.00277 -0.00386 1.76392 A16 2.01882 0.00115 0.00000 0.01257 0.00975 2.02857 A17 2.19993 -0.00060 0.00000 -0.00354 -0.00224 2.19769 A18 2.06436 -0.00054 0.00000 -0.00932 -0.00807 2.05629 A19 1.97408 0.00020 0.00000 0.04836 0.05125 2.02533 A20 1.89428 0.00077 0.00000 -0.03118 -0.03280 1.86148 A21 1.84206 -0.00076 0.00000 -0.03348 -0.04122 1.80084 A22 1.83740 0.00005 0.00000 0.00205 0.00240 1.83981 A23 1.97836 -0.00002 0.00000 0.05351 0.05611 2.03447 A24 1.93804 -0.00019 0.00000 -0.04368 -0.04456 1.89348 A25 1.89850 0.00221 0.00000 -0.01986 -0.02705 1.87146 A26 1.81807 0.00056 0.00000 -0.01045 -0.01062 1.80745 A27 1.97181 0.00690 0.00000 0.04355 0.04717 2.01898 A28 1.75816 0.00288 0.00000 -0.00875 -0.00774 1.75042 A29 1.51886 0.00756 0.00000 -0.02195 -0.02166 1.49720 A30 1.85323 -0.00006 0.00000 -0.02446 -0.02731 1.82592 A31 1.98087 -0.00033 0.00000 0.02523 0.02593 2.00680 A32 1.98239 0.00069 0.00000 -0.00374 -0.00130 1.98109 A33 2.00422 0.00032 0.00000 0.01230 0.01360 2.01781 A34 1.83527 -0.00097 0.00000 -0.01004 -0.01201 1.82326 A35 1.80611 0.00036 0.00000 -0.00076 -0.00077 1.80533 A36 1.94037 -0.00003 0.00000 0.01057 0.00824 1.94861 A37 1.94494 -0.00002 0.00000 -0.01420 -0.01372 1.93122 A38 1.94868 0.00018 0.00000 0.00800 0.01065 1.95933 A39 1.99013 -0.00019 0.00000 0.00137 0.00208 1.99221 A40 1.81201 -0.00016 0.00000 -0.01157 -0.01295 1.79906 A41 1.82007 0.00024 0.00000 0.00627 0.00642 1.82649 A42 2.02559 0.00000 0.00000 -0.00217 -0.00217 2.02342 A43 1.87785 -0.00002 0.00000 0.00441 0.00495 1.88280 A44 1.86843 0.00002 0.00000 -0.00188 -0.00129 1.86714 A45 1.90498 -0.00009 0.00000 -0.01020 -0.01061 1.89436 A46 1.92550 -0.00014 0.00000 0.00470 0.00424 1.92974 A47 1.85336 0.00028 0.00000 0.00611 0.00584 1.85920 A48 1.90031 0.00077 0.00000 0.01039 0.00538 1.90569 A49 1.88293 0.00040 0.00000 -0.00307 -0.00631 1.87662 A50 3.87031 0.00911 0.00000 0.02369 0.02013 3.89044 A51 2.79979 -0.01487 0.00000 0.03880 0.03929 2.83908 D1 3.12684 0.00018 0.00000 0.01441 0.01447 3.14131 D2 1.01819 -0.00130 0.00000 -0.00521 -0.00668 1.01151 D3 -1.02289 -0.00048 0.00000 -0.00173 -0.00131 -1.02420 D4 0.05493 0.00009 0.00000 0.01717 0.01763 0.07255 D5 -2.05373 -0.00139 0.00000 -0.00246 -0.00352 -2.05725 D6 2.18838 -0.00058 0.00000 0.00102 0.00185 2.19022 D7 0.10472 -0.00084 0.00000 0.00165 0.00200 0.10672 D8 -3.05006 -0.00014 0.00000 -0.02487 -0.02419 -3.07425 D9 -3.11253 -0.00073 0.00000 -0.00105 -0.00113 -3.11366 D10 0.01587 -0.00003 0.00000 -0.02757 -0.02732 -0.01145 D11 2.75152 0.00227 0.00000 -0.19427 -0.19371 2.55781 D12 0.71939 0.00160 0.00000 -0.20511 -0.20469 0.51470 D13 -1.35926 0.00183 0.00000 -0.12026 -0.11931 -1.47857 D14 0.63142 0.00113 0.00000 -0.22171 -0.22126 0.41016 D15 -1.40071 0.00046 0.00000 -0.23255 -0.23224 -1.63295 D16 2.80382 0.00070 0.00000 -0.14770 -0.14685 2.65697 D17 -1.49307 0.00046 0.00000 -0.23395 -0.23402 -1.72709 D18 2.75797 -0.00022 0.00000 -0.24479 -0.24499 2.51298 D19 0.67933 0.00002 0.00000 -0.15994 -0.15961 0.51972 D20 0.80515 0.00105 0.00000 -0.05526 -0.05552 0.74963 D21 3.04619 0.00075 0.00000 -0.05631 -0.05717 2.98902 D22 -1.20947 0.00115 0.00000 -0.05244 -0.05124 -1.26072 D23 2.97712 0.00073 0.00000 -0.04387 -0.04316 2.93396 D24 -1.06502 0.00044 0.00000 -0.04492 -0.04481 -1.10983 D25 0.96250 0.00083 0.00000 -0.04105 -0.03888 0.92361 D26 -1.15270 0.00195 0.00000 -0.01282 -0.01105 -1.16376 D27 1.08834 0.00165 0.00000 -0.01387 -0.01271 1.07564 D28 3.11586 0.00205 0.00000 -0.01000 -0.00678 3.10908 D29 -3.08513 0.00113 0.00000 0.07230 0.07349 -3.01164 D30 0.06857 0.00048 0.00000 0.09662 0.09744 0.16601 D31 -0.93525 0.00154 0.00000 0.07812 0.08045 -0.85480 D32 2.21845 0.00090 0.00000 0.10244 0.10440 2.32285 D33 0.98842 0.00164 0.00000 0.05513 0.05377 1.04219 D34 -2.14107 0.00100 0.00000 0.07945 0.07772 -2.06334 D35 0.51658 -0.00191 0.00000 -0.18580 -0.18595 0.33064 D36 2.38028 0.00237 0.00000 -0.20736 -0.20838 2.17190 D37 -2.28321 0.01296 0.00000 -0.22460 -0.22524 -2.50845 D38 2.64376 -0.00130 0.00000 -0.17793 -0.17724 2.46652 D39 -1.77573 0.00297 0.00000 -0.19949 -0.19967 -1.97540 D40 -0.15604 0.01357 0.00000 -0.21673 -0.21653 -0.37257 D41 -1.47453 -0.00002 0.00000 -0.11863 -0.11746 -1.59199 D42 0.38917 0.00425 0.00000 -0.14019 -0.13989 0.24928 D43 2.00886 0.01485 0.00000 -0.15743 -0.15675 1.85211 D44 -1.09703 0.00005 0.00000 -0.09733 -0.09633 -1.19336 D45 2.96812 -0.00008 0.00000 -0.11200 -0.11066 2.85746 D46 0.91126 -0.00080 0.00000 -0.12655 -0.12780 0.78346 D47 3.05348 0.00098 0.00000 -0.06911 -0.06819 2.98529 D48 0.83544 0.00085 0.00000 -0.08378 -0.08251 0.75293 D49 -1.22142 0.00013 0.00000 -0.09833 -0.09966 -1.32108 D50 0.94904 0.00004 0.00000 -0.08338 -0.08489 0.86415 D51 -1.26900 -0.00010 0.00000 -0.09805 -0.09921 -1.36821 D52 2.95732 -0.00082 0.00000 -0.11261 -0.11635 2.84097 D53 0.54422 0.00003 0.00000 0.19070 0.18867 0.73289 D54 -1.36032 -0.00251 0.00000 0.21228 0.21166 -1.14866 D55 2.71394 -0.00027 0.00000 0.26152 0.26010 2.97403 D56 0.80940 -0.00281 0.00000 0.28310 0.28309 1.09249 D57 -1.50513 -0.00035 0.00000 0.26949 0.26802 -1.23711 D58 2.87352 -0.00289 0.00000 0.29107 0.29101 -3.11866 D59 0.21820 -0.00023 0.00000 0.10654 0.10668 0.32488 D60 -1.99835 -0.00003 0.00000 0.11585 0.11677 -1.88158 D61 2.31579 -0.00013 0.00000 0.11459 0.11582 2.43161 D62 2.42217 -0.00050 0.00000 0.12883 0.12834 2.55051 D63 0.20562 -0.00029 0.00000 0.13815 0.13842 0.34404 D64 -1.76343 -0.00039 0.00000 0.13688 0.13747 -1.62595 D65 -1.88798 -0.00051 0.00000 0.12775 0.12653 -1.76144 D66 2.17866 -0.00030 0.00000 0.13707 0.13661 2.31528 D67 0.20961 -0.00040 0.00000 0.13580 0.13567 0.34528 D68 -1.92221 0.00034 0.00000 -0.10367 -0.10085 -2.02306 D69 0.09670 0.00001 0.00000 -0.14121 -0.14134 -0.04464 D70 2.20543 0.00011 0.00000 -0.13213 -0.13168 2.07375 D71 1.64971 0.00050 0.00000 -0.07301 -0.07436 1.57535 D72 -0.44224 0.00054 0.00000 -0.08276 -0.08179 -0.52403 D73 -2.53120 0.00072 0.00000 -0.08197 -0.08122 -2.61242 D74 -2.36740 0.00011 0.00000 0.09147 0.09185 -2.27555 D75 1.70409 0.00018 0.00000 0.09789 0.09818 1.80227 D76 -0.37151 0.00025 0.00000 0.09428 0.09552 -0.27599 D77 2.51913 -0.00034 0.00000 0.00686 0.00655 2.52568 D78 -1.54526 -0.00043 0.00000 0.00595 0.00574 -1.53953 D79 0.51680 -0.00045 0.00000 -0.00019 -0.00129 0.51551 Item Value Threshold Converged? Maximum Force 0.014870 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.524828 0.001800 NO RMS Displacement 0.108226 0.001200 NO Predicted change in Energy= 1.609004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688185 0.638674 -0.063278 2 6 0 2.509337 1.093778 -1.498992 3 6 0 2.332430 -1.477358 -1.211816 4 6 0 2.518643 -0.685227 0.074717 5 1 0 2.857485 1.357083 0.719316 6 1 0 2.639471 2.176662 -1.660188 7 1 0 2.072431 -2.514378 -0.948613 8 1 0 2.537430 -1.232717 1.005374 9 6 0 1.041578 0.592448 -1.782316 10 1 0 0.444890 1.211895 -2.454884 11 1 0 0.503194 0.611616 -0.805850 12 6 0 1.243598 -0.856882 -2.192928 13 1 0 1.824185 -0.711748 -3.186662 14 1 0 0.639126 -1.577999 -2.745052 15 6 0 3.640116 -1.196259 -2.001665 16 6 0 3.550089 0.329821 -2.390475 17 6 0 5.470316 0.004767 -1.127670 18 1 0 3.838614 -1.889801 -2.835773 19 1 0 3.353304 0.512348 -3.462581 20 1 0 6.532643 -0.128092 -1.371390 21 1 0 5.254383 0.450730 -0.146704 22 8 0 4.833950 -1.292954 -1.193159 23 8 0 4.892672 0.798133 -2.182512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516701 0.000000 3 C 2.433781 2.593165 0.000000 4 C 1.341827 2.375186 1.522273 0.000000 5 H 1.075745 2.260846 3.469727 2.168260 0.000000 6 H 2.217635 1.102523 3.694208 3.348866 2.526119 7 H 3.332372 3.675948 1.101038 2.142919 4.287948 8 H 2.160288 3.418364 2.240046 1.079916 2.625133 9 C 2.380870 1.576680 2.505168 2.694948 3.184390 10 H 3.328774 2.278074 3.512849 3.781323 3.989641 11 H 2.307884 2.176588 2.806195 2.553279 2.902505 12 C 2.976395 2.426668 1.591580 2.607186 3.998429 13 H 3.510792 2.564680 2.178185 3.334602 4.539210 14 H 4.037846 3.491239 2.286531 3.504387 5.053481 15 C 2.833813 2.603000 1.553358 2.414585 3.812584 16 C 2.500822 1.568928 2.477464 2.858562 3.347501 17 C 3.045492 3.176668 3.471326 3.261013 3.473759 18 H 3.924717 3.529264 2.252983 3.415301 4.913606 19 H 3.466065 2.214955 3.172863 3.826660 4.295076 20 H 4.132668 4.206690 4.414496 4.302770 4.481471 21 H 2.574423 3.126894 3.659207 2.970471 2.704918 22 O 3.100343 3.345721 2.508376 2.708780 3.819249 23 O 3.062081 2.496976 3.560189 3.596033 3.588177 6 7 8 9 10 6 H 0.000000 7 H 4.778465 0.000000 8 H 4.328914 2.382634 0.000000 9 C 2.253421 3.377882 3.652398 0.000000 10 H 2.525569 4.336226 4.725276 1.091833 0.000000 11 H 2.782614 3.500675 3.289409 1.115218 1.755861 12 C 3.381518 2.232168 3.470502 1.519860 2.233024 13 H 3.367154 2.884435 4.284074 2.070166 2.477570 14 H 4.390421 2.481605 4.217639 2.408251 2.811661 15 C 3.534755 2.303039 3.203050 3.162275 4.026671 16 C 2.184803 3.514528 3.872827 2.594505 3.228693 17 C 3.607546 4.233647 3.831848 4.515268 5.336062 18 H 4.399553 2.659111 4.108436 3.885195 4.613346 19 H 2.555019 4.137842 4.865545 2.858983 3.156532 20 H 4.533441 5.076080 4.778173 5.553362 6.326947 21 H 3.479546 4.422639 3.397515 4.521397 5.388718 22 O 4.131839 3.029466 3.179808 4.275971 5.208653 23 O 2.692597 4.522056 4.453552 3.877291 4.475281 11 12 13 14 15 11 H 0.000000 12 C 2.151435 0.000000 13 H 3.027305 1.160023 0.000000 14 H 2.928037 1.090980 1.532898 0.000000 15 C 3.812960 2.427974 2.221840 3.115171 0.000000 16 C 3.445869 2.601383 2.167377 3.498459 1.577403 17 C 5.014393 4.443238 4.248189 5.334930 2.357109 18 H 4.637101 2.866057 2.359843 3.215925 1.102787 19 H 3.897590 2.817388 1.978066 3.500166 2.266247 20 H 6.100923 5.401857 5.079906 6.222759 3.147212 21 H 4.799391 4.688633 4.728526 5.671662 2.959614 22 O 4.746877 3.752376 3.656575 4.481760 1.445085 23 O 4.604074 4.006860 3.564220 4.904601 2.362033 16 17 18 19 20 16 C 0.000000 17 C 2.321122 0.000000 18 H 2.282162 3.028111 0.000000 19 H 1.105194 3.192364 2.529572 0.000000 20 H 3.184941 1.097994 3.536358 3.858943 0.000000 21 H 2.820238 1.099002 3.835829 3.822687 1.862483 22 O 2.390662 1.446835 2.011243 3.256025 2.067421 23 O 1.437043 1.440762 2.960199 2.022351 2.050687 21 22 23 21 H 0.000000 22 O 2.076600 0.000000 23 O 2.096673 2.314068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475869 -0.504673 1.524945 2 6 0 0.680370 -1.250927 0.220466 3 6 0 0.823206 1.324973 -0.041914 4 6 0 0.627995 0.820719 1.381089 5 1 0 0.303861 -1.043381 2.440059 6 1 0 0.565167 -2.345143 0.291009 7 1 0 1.067340 2.397846 -0.001571 8 1 0 0.589620 1.552581 2.174263 9 6 0 2.146060 -0.799905 -0.145935 10 1 0 2.759414 -1.539097 -0.665060 11 1 0 2.670717 -0.604059 0.818477 12 6 0 1.933013 0.526508 -0.856720 13 1 0 1.368321 0.165839 -1.803659 14 1 0 2.536816 1.122944 -1.542229 15 6 0 -0.469771 0.864155 -0.769084 16 6 0 -0.356455 -0.708195 -0.824508 17 6 0 -2.298072 -0.150721 0.318714 18 1 0 -0.664478 1.362358 -1.733460 19 1 0 -0.142358 -1.110811 -1.831243 20 1 0 -3.358309 -0.087809 0.040272 21 1 0 -2.090902 -0.375631 1.374319 22 8 0 -1.676007 1.112708 -0.013116 23 8 0 -1.696306 -1.141112 -0.537322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425261 1.1799562 1.0956498 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0045917669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 0.039915 0.004642 0.002867 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580335925321E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9985 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 0.000273827 0.000081894 -0.000044656 2 6 0.000074528 0.002276772 0.001489861 3 6 -0.010912728 0.003437441 0.002185942 4 6 -0.004270393 -0.002212478 0.004340062 5 1 0.000883455 0.000063225 -0.000258990 6 1 -0.001774957 0.000375635 0.001701907 7 1 0.005778410 -0.002925010 -0.006931925 8 1 0.000975518 0.000039883 -0.000184440 9 6 -0.006097075 -0.005935007 0.007640741 10 1 0.004544984 -0.001082071 -0.004826791 11 1 -0.006736396 0.003947900 -0.003568290 12 6 0.045061750 -0.003724518 -0.026616179 13 1 -0.009921861 -0.005557279 -0.001809888 14 1 -0.023168385 0.004686346 0.024772425 15 6 -0.000325287 0.002464790 0.002134828 16 6 0.003497978 0.003406213 -0.001283551 17 6 0.001008043 -0.000953152 -0.000499731 18 1 -0.002836006 0.000359221 -0.001029705 19 1 0.002435356 0.000590859 -0.000808191 20 1 -0.000277780 -0.000155159 -0.000211211 21 1 0.000327625 0.000191452 -0.000071698 22 8 0.001813766 -0.000216434 -0.000740371 23 8 -0.000354372 0.000839476 0.004619852 ------------------------------------------------------------------- Cartesian Forces: Max 0.045061750 RMS 0.008228223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014737897 RMS 0.002936260 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00361 0.00541 0.00557 0.00795 0.00983 Eigenvalues --- 0.01393 0.01953 0.02198 0.02450 0.02569 Eigenvalues --- 0.03055 0.03260 0.03348 0.03456 0.03880 Eigenvalues --- 0.03937 0.04146 0.04626 0.04700 0.04933 Eigenvalues --- 0.05285 0.05475 0.05741 0.06600 0.06939 Eigenvalues --- 0.07229 0.07526 0.07731 0.08089 0.08353 Eigenvalues --- 0.08967 0.09287 0.09561 0.09749 0.09824 Eigenvalues --- 0.13605 0.14974 0.17628 0.18949 0.22045 Eigenvalues --- 0.23036 0.23097 0.24111 0.25099 0.25152 Eigenvalues --- 0.25215 0.25519 0.25709 0.25810 0.26702 Eigenvalues --- 0.27201 0.27606 0.29079 0.29243 0.29605 Eigenvalues --- 0.29987 0.31577 0.32540 0.33557 0.34145 Eigenvalues --- 0.41642 0.46362 0.63916 Eigenvectors required to have negative eigenvalues: D43 D40 D37 A51 D63 1 -0.30886 -0.30595 -0.29203 0.28293 -0.17762 D64 D66 D67 D69 A29 1 -0.17756 -0.17480 -0.17474 0.15866 -0.15682 RFO step: Lambda0=1.926253769D-02 Lambda=-2.68036037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.11225122 RMS(Int)= 0.02233908 Iteration 2 RMS(Cart)= 0.02124920 RMS(Int)= 0.00391008 Iteration 3 RMS(Cart)= 0.00060302 RMS(Int)= 0.00387088 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00387088 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00387088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86615 -0.00059 0.00000 -0.00088 -0.00150 2.86465 R2 2.53569 0.00053 0.00000 0.00133 -0.00043 2.53526 R3 2.03286 -0.00001 0.00000 -0.00035 -0.00035 2.03251 R4 2.08347 -0.00009 0.00000 0.00087 0.00087 2.08434 R5 2.97949 0.00412 0.00000 -0.00166 -0.00012 2.97937 R6 2.96484 0.00243 0.00000 -0.00434 -0.00484 2.96000 R7 2.87668 0.00285 0.00000 0.01165 0.01081 2.88748 R8 2.08066 -0.00027 0.00000 0.00059 0.00059 2.08125 R9 3.00765 -0.00444 0.00000 -0.09113 -0.09062 2.91703 R10 2.93542 0.00103 0.00000 0.00633 0.00597 2.94139 R11 2.04075 -0.00016 0.00000 0.00014 0.00014 2.04089 R12 2.06327 -0.00012 0.00000 0.00136 0.00136 2.06463 R13 2.10746 0.00020 0.00000 -0.00355 -0.00355 2.10391 R14 2.87212 0.00070 0.00000 0.00959 0.01256 2.88468 R15 2.19213 -0.00411 0.00000 0.02634 0.02634 2.21847 R16 2.06165 -0.00280 0.00000 -0.00753 -0.00753 2.05412 R17 2.98086 0.00209 0.00000 0.01551 0.00534 2.98620 R18 2.08396 0.00004 0.00000 0.00297 0.00297 2.08693 R19 2.73082 0.00159 0.00000 -0.00976 -0.01232 2.71850 R20 2.08851 0.00045 0.00000 -0.00376 -0.00376 2.08475 R21 2.71562 0.00079 0.00000 0.01970 0.01778 2.73340 R22 2.07491 -0.00020 0.00000 -0.00100 -0.00100 2.07391 R23 2.07681 -0.00005 0.00000 0.00008 0.00008 2.07689 R24 2.73412 0.00022 0.00000 -0.01786 -0.01053 2.72359 R25 2.72265 -0.00002 0.00000 -0.00867 -0.00164 2.72100 A1 1.95898 -0.00028 0.00000 -0.00801 -0.00869 1.95029 A2 2.10228 0.00002 0.00000 0.00460 0.00476 2.10704 A3 2.21927 0.00029 0.00000 0.00524 0.00555 2.22482 A4 2.00336 -0.00014 0.00000 0.00744 0.00560 2.00896 A5 1.75632 0.00043 0.00000 -0.00011 0.00202 1.75834 A6 1.88972 -0.00050 0.00000 -0.02884 -0.02971 1.86000 A7 1.97785 0.00076 0.00000 -0.01605 -0.01458 1.96327 A8 1.89324 -0.00004 0.00000 -0.00942 -0.00590 1.88734 A9 1.93970 -0.00058 0.00000 0.04936 0.04430 1.98400 A10 1.89332 0.00052 0.00000 -0.02452 -0.02612 1.86720 A11 1.98428 0.00026 0.00000 -0.00870 -0.00646 1.97782 A12 1.80554 -0.00123 0.00000 0.04765 0.04676 1.85230 A13 1.93156 -0.00074 0.00000 0.03321 0.03528 1.96684 A14 2.08379 -0.00014 0.00000 -0.01560 -0.01111 2.07268 A15 1.76392 0.00135 0.00000 -0.03229 -0.03784 1.72608 A16 2.02857 0.00081 0.00000 0.01331 0.01176 2.04033 A17 2.19769 -0.00049 0.00000 -0.00673 -0.00639 2.19130 A18 2.05629 -0.00031 0.00000 -0.00507 -0.00475 2.05154 A19 2.02533 -0.00018 0.00000 -0.01622 -0.01424 2.01109 A20 1.86148 0.00120 0.00000 0.01166 0.01130 1.87278 A21 1.80084 0.00065 0.00000 -0.00260 -0.00542 1.79542 A22 1.83981 -0.00089 0.00000 0.00212 0.00177 1.84157 A23 2.03447 -0.00081 0.00000 0.00413 0.00401 2.03848 A24 1.89348 0.00026 0.00000 0.00283 0.00448 1.89796 A25 1.87146 0.00123 0.00000 0.03937 0.03819 1.90965 A26 1.80745 0.00178 0.00000 -0.03727 -0.03691 1.77054 A27 2.01898 0.00428 0.00000 0.10186 0.10278 2.12176 A28 1.75042 0.00280 0.00000 -0.02139 -0.02101 1.72941 A29 1.49720 0.00668 0.00000 -0.04147 -0.03751 1.45969 A30 1.82592 0.00037 0.00000 0.01768 0.01225 1.83817 A31 2.00680 -0.00040 0.00000 -0.03753 -0.03719 1.96960 A32 1.98109 0.00030 0.00000 0.02415 0.03170 2.01279 A33 2.01781 0.00042 0.00000 -0.02540 -0.02249 1.99532 A34 1.82326 -0.00112 0.00000 0.02142 0.01167 1.83494 A35 1.80533 0.00035 0.00000 0.00565 0.00835 1.81368 A36 1.94861 -0.00031 0.00000 0.02174 0.01488 1.96349 A37 1.93122 0.00008 0.00000 0.02711 0.02734 1.95856 A38 1.95933 0.00033 0.00000 -0.06233 -0.04954 1.90979 A39 1.99221 -0.00059 0.00000 -0.01339 -0.00915 1.98305 A40 1.79906 0.00036 0.00000 0.02613 0.01551 1.81458 A41 1.82649 0.00019 0.00000 -0.00554 -0.00496 1.82153 A42 2.02342 0.00001 0.00000 0.00072 0.00074 2.02416 A43 1.88280 0.00016 0.00000 -0.01237 -0.00996 1.87284 A44 1.86714 -0.00002 0.00000 0.00449 0.00567 1.87281 A45 1.89436 -0.00004 0.00000 0.02148 0.01931 1.91368 A46 1.92974 -0.00013 0.00000 -0.01169 -0.01270 1.91704 A47 1.85920 0.00003 0.00000 -0.00341 -0.00373 1.85547 A48 1.90569 0.00087 0.00000 0.01974 0.00104 1.90673 A49 1.87662 0.00049 0.00000 0.04594 0.03101 1.90763 A50 3.89044 0.00550 0.00000 0.14124 0.14097 4.03141 A51 2.83908 -0.01376 0.00000 0.06406 0.06625 2.90533 D1 3.14131 0.00018 0.00000 0.00885 0.01181 -3.13007 D2 1.01151 -0.00096 0.00000 0.02461 0.02533 1.03684 D3 -1.02420 -0.00033 0.00000 -0.01970 -0.01371 -1.03791 D4 0.07255 -0.00029 0.00000 -0.01630 -0.01574 0.05682 D5 -2.05725 -0.00144 0.00000 -0.00054 -0.00221 -2.05946 D6 2.19022 -0.00080 0.00000 -0.04485 -0.04125 2.14897 D7 0.10672 -0.00119 0.00000 -0.04251 -0.04273 0.06400 D8 -3.07425 -0.00070 0.00000 0.00417 0.00146 -3.07280 D9 -3.11366 -0.00069 0.00000 -0.01539 -0.01300 -3.12666 D10 -0.01145 -0.00020 0.00000 0.03129 0.03119 0.01974 D11 2.55781 0.00261 0.00000 0.04345 0.04367 2.60148 D12 0.51470 0.00299 0.00000 0.04209 0.04198 0.55667 D13 -1.47857 0.00195 0.00000 0.03551 0.03492 -1.44365 D14 0.41016 0.00211 0.00000 0.04268 0.04301 0.45317 D15 -1.63295 0.00249 0.00000 0.04132 0.04131 -1.59164 D16 2.65697 0.00145 0.00000 0.03474 0.03425 2.69123 D17 -1.72709 0.00204 0.00000 0.02944 0.02788 -1.69921 D18 2.51298 0.00242 0.00000 0.02809 0.02619 2.53917 D19 0.51972 0.00138 0.00000 0.02150 0.01913 0.53885 D20 0.74963 0.00230 0.00000 0.17191 0.16934 0.91896 D21 2.98902 0.00134 0.00000 0.19305 0.19219 -3.10198 D22 -1.26072 0.00183 0.00000 0.16466 0.17204 -1.08868 D23 2.93396 0.00179 0.00000 0.15658 0.15413 3.08809 D24 -1.10983 0.00082 0.00000 0.17772 0.17699 -0.93285 D25 0.92361 0.00132 0.00000 0.14932 0.15684 1.08045 D26 -1.16376 0.00234 0.00000 0.16317 0.16196 -1.00180 D27 1.07564 0.00137 0.00000 0.18431 0.18481 1.26045 D28 3.10908 0.00187 0.00000 0.15591 0.16467 -3.00943 D29 -3.01164 0.00062 0.00000 0.00052 -0.00258 -3.01422 D30 0.16601 0.00017 0.00000 -0.04215 -0.04304 0.12297 D31 -0.85480 0.00023 0.00000 0.01908 0.01899 -0.83581 D32 2.32285 -0.00021 0.00000 -0.02358 -0.02148 2.30137 D33 1.04219 0.00124 0.00000 0.00395 -0.00253 1.03966 D34 -2.06334 0.00080 0.00000 -0.03871 -0.04299 -2.10634 D35 0.33064 0.00039 0.00000 0.02515 0.02561 0.35624 D36 2.17190 0.00457 0.00000 0.00039 -0.00022 2.17169 D37 -2.50845 0.01415 0.00000 -0.03891 -0.04064 -2.54909 D38 2.46652 0.00070 0.00000 0.01190 0.01326 2.47977 D39 -1.97540 0.00488 0.00000 -0.01286 -0.01257 -1.98797 D40 -0.37257 0.01446 0.00000 -0.05216 -0.05299 -0.42556 D41 -1.59199 0.00098 0.00000 -0.00916 -0.00554 -1.59753 D42 0.24928 0.00516 0.00000 -0.03392 -0.03136 0.21792 D43 1.85211 0.01474 0.00000 -0.07322 -0.07179 1.78032 D44 -1.19336 0.00132 0.00000 0.15403 0.15582 -1.03754 D45 2.85746 0.00075 0.00000 0.19911 0.20005 3.05752 D46 0.78346 0.00035 0.00000 0.20120 0.19330 0.97676 D47 2.98529 0.00171 0.00000 0.15752 0.15958 -3.13831 D48 0.75293 0.00115 0.00000 0.20260 0.20382 0.95674 D49 -1.32108 0.00074 0.00000 0.20469 0.19706 -1.12401 D50 0.86415 0.00168 0.00000 0.14908 0.14979 1.01394 D51 -1.36821 0.00112 0.00000 0.19416 0.19402 -1.17419 D52 2.84097 0.00071 0.00000 0.19625 0.18727 3.02824 D53 0.73289 -0.00198 0.00000 -0.04276 -0.04453 0.68836 D54 -1.14866 -0.00535 0.00000 -0.00549 -0.00658 -1.15523 D55 2.97403 -0.00225 0.00000 -0.06339 -0.06488 2.90915 D56 1.09249 -0.00562 0.00000 -0.02612 -0.02693 1.06555 D57 -1.23711 -0.00374 0.00000 -0.05581 -0.05652 -1.29363 D58 -3.11866 -0.00711 0.00000 -0.01853 -0.01857 -3.13723 D59 0.32488 -0.00146 0.00000 -0.21511 -0.21538 0.10951 D60 -1.88158 -0.00083 0.00000 -0.25973 -0.25848 -2.14006 D61 2.43161 -0.00100 0.00000 -0.26255 -0.25755 2.17405 D62 2.55051 -0.00139 0.00000 -0.26774 -0.26897 2.28154 D63 0.34404 -0.00075 0.00000 -0.31235 -0.31207 0.03197 D64 -1.62595 -0.00093 0.00000 -0.31518 -0.31114 -1.93710 D65 -1.76144 -0.00147 0.00000 -0.25969 -0.26261 -2.02405 D66 2.31528 -0.00083 0.00000 -0.30430 -0.30571 2.00956 D67 0.34528 -0.00101 0.00000 -0.30713 -0.30478 0.04049 D68 -2.02306 0.00050 0.00000 0.22366 0.23080 -1.79226 D69 -0.04464 0.00043 0.00000 0.26850 0.26853 0.22389 D70 2.07375 0.00056 0.00000 0.25191 0.25218 2.32592 D71 1.57535 0.00095 0.00000 0.23926 0.23422 1.80957 D72 -0.52403 0.00092 0.00000 0.22904 0.23245 -0.29158 D73 -2.61242 0.00134 0.00000 0.23494 0.23804 -2.37438 D74 -2.27555 0.00018 0.00000 -0.13376 -0.13355 -2.40910 D75 1.80227 0.00010 0.00000 -0.14047 -0.14041 1.66186 D76 -0.27599 0.00025 0.00000 -0.13612 -0.13350 -0.40949 D77 2.52568 -0.00065 0.00000 -0.08496 -0.08696 2.43872 D78 -1.53953 -0.00074 0.00000 -0.08871 -0.09052 -1.63005 D79 0.51551 -0.00084 0.00000 -0.07127 -0.07642 0.43909 Item Value Threshold Converged? Maximum Force 0.014738 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.704935 0.001800 NO RMS Displacement 0.123637 0.001200 NO Predicted change in Energy=-2.333205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653721 0.729688 -0.091679 2 6 0 2.449350 1.122001 -1.541611 3 6 0 2.383700 -1.447738 -1.175954 4 6 0 2.571223 -0.598292 0.080244 5 1 0 2.797440 1.479859 0.665559 6 1 0 2.517397 2.203390 -1.747873 7 1 0 2.204445 -2.481614 -0.841374 8 1 0 2.621927 -1.113103 1.028284 9 6 0 1.003681 0.548566 -1.800331 10 1 0 0.405955 1.103257 -2.527461 11 1 0 0.443709 0.616826 -0.840488 12 6 0 1.271459 -0.922334 -2.108505 13 1 0 1.855052 -0.796734 -3.119361 14 1 0 0.650650 -1.598344 -2.690883 15 6 0 3.615177 -1.156915 -2.082393 16 6 0 3.569539 0.397613 -2.362549 17 6 0 5.478905 -0.129378 -1.090233 18 1 0 3.635362 -1.782666 -2.992135 19 1 0 3.531551 0.652520 -3.435226 20 1 0 6.543546 -0.167557 -1.353876 21 1 0 5.251401 0.077695 -0.035120 22 8 0 4.896962 -1.391213 -1.472797 23 8 0 4.865917 0.869014 -1.927339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515909 0.000000 3 C 2.447395 2.596454 0.000000 4 C 1.341601 2.367420 1.527991 0.000000 5 H 1.075557 2.262925 3.483271 2.170825 0.000000 6 H 2.221117 1.102985 3.698067 3.345793 2.535070 7 H 3.328115 3.679179 1.101352 2.128570 4.279692 8 H 2.156665 3.410254 2.242186 1.079991 2.624086 9 C 2.382210 1.576617 2.505898 2.703522 3.188337 10 H 3.335422 2.268857 3.499374 3.792595 4.007045 11 H 2.336152 2.183889 2.852810 2.617361 2.924561 12 C 2.950832 2.426542 1.543626 2.566128 3.974240 13 H 3.483488 2.554218 2.116625 3.284776 4.516259 14 H 4.023417 3.457807 2.306762 3.516795 5.034853 15 C 2.906305 2.616306 1.556517 2.465542 3.895191 16 C 2.471001 1.566366 2.493900 2.820585 3.307088 17 C 3.117173 3.308761 3.365370 3.169308 3.586461 18 H 3.960831 3.456550 2.230997 3.460440 4.972415 19 H 3.457723 2.230998 3.291345 3.852958 4.247334 20 H 4.186757 4.296586 4.356012 4.245184 4.563487 21 H 2.678850 3.348370 3.442696 2.766518 2.911862 22 O 3.381988 3.508816 2.531363 2.906841 4.150135 23 O 2.877998 2.460200 3.477545 3.383637 3.372662 6 7 8 9 10 6 H 0.000000 7 H 4.782149 0.000000 8 H 4.326327 2.354302 0.000000 9 C 2.243330 3.397562 3.657995 0.000000 10 H 2.505242 4.350719 4.739843 1.092555 0.000000 11 H 2.764185 3.563780 3.351060 1.113340 1.756109 12 C 3.384165 2.215274 3.420469 1.526507 2.242240 13 H 3.364584 2.854842 4.229793 2.067488 2.461746 14 H 4.339032 2.571989 4.237169 2.350944 2.717578 15 C 3.550869 2.298940 3.265697 3.131795 3.950388 16 C 2.178454 3.530921 3.831185 2.631065 3.245519 17 C 3.826856 4.039435 3.690278 4.581646 5.414779 18 H 4.322809 2.676159 4.199897 3.712248 4.355863 19 H 2.506166 4.279261 4.885464 3.012278 3.285811 20 H 4.688976 4.944221 4.684852 5.603772 6.376700 21 H 3.863532 4.060055 3.076192 4.623939 5.544536 22 O 4.319626 2.972763 3.392424 4.362071 5.244410 23 O 2.707085 4.414687 4.207135 3.877587 4.506248 11 12 13 14 15 11 H 0.000000 12 C 2.159179 0.000000 13 H 3.030397 1.173962 0.000000 14 H 2.893746 1.086994 1.508893 0.000000 15 C 3.840143 2.355574 2.074385 3.058356 0.000000 16 C 3.483610 2.662325 2.222317 3.551276 1.580230 17 C 5.096312 4.400939 4.206546 5.294524 2.348126 18 H 4.535835 2.666273 2.039057 3.005534 1.104356 19 H 4.033449 3.057511 2.238471 3.730955 2.260797 20 H 6.171454 5.379039 5.049235 6.209748 3.175675 21 H 4.904405 4.597708 4.670369 5.570376 2.897035 22 O 4.925800 3.710559 3.509671 4.422420 1.438567 23 O 4.560786 4.020184 3.641557 4.943615 2.385954 16 17 18 19 20 16 C 0.000000 17 C 2.354184 0.000000 18 H 2.270314 3.122378 0.000000 19 H 1.103203 3.146831 2.477345 0.000000 20 H 3.190855 1.097464 3.708100 3.751887 0.000000 21 H 2.889278 1.099045 3.849215 3.853443 1.862499 22 O 2.398668 1.441264 2.013270 3.145205 2.054925 23 O 1.446451 1.439892 3.111184 2.025124 2.053724 21 22 23 21 H 0.000000 22 O 2.085721 0.000000 23 O 2.086929 2.305689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555592 -0.969960 1.292675 2 6 0 0.801642 -1.249144 -0.176847 3 6 0 0.717064 1.288839 0.364505 4 6 0 0.560607 0.345478 1.556289 5 1 0 0.444098 -1.777507 1.994288 6 1 0 0.797599 -2.315786 -0.457624 7 1 0 0.833051 2.305441 0.771990 8 1 0 0.467926 0.789896 2.536230 9 6 0 2.216034 -0.579996 -0.370391 10 1 0 2.854036 -1.049114 -1.123091 11 1 0 2.765760 -0.683346 0.592234 12 6 0 1.869875 0.891598 -0.582072 13 1 0 1.308213 0.804069 -1.609233 14 1 0 2.459443 1.639609 -1.105946 15 6 0 -0.483488 0.993630 -0.581154 16 6 0 -0.346308 -0.532882 -0.965949 17 6 0 -2.299642 -0.201709 0.305661 18 1 0 -0.526505 1.678713 -1.446263 19 1 0 -0.279289 -0.710504 -2.052695 20 1 0 -3.361028 -0.204420 0.026590 21 1 0 -2.075290 -0.468330 1.348004 22 8 0 -1.784692 1.113853 0.020419 23 8 0 -1.619841 -1.104333 -0.586767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0487926 1.1816090 1.0804915 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.7109930806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991164 -0.130579 0.000092 -0.023297 Ang= -15.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.578564886112E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9985 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 0.001394992 -0.002347392 -0.000724748 2 6 -0.000936474 0.004398473 0.002669753 3 6 -0.002643266 -0.001355190 0.016662564 4 6 -0.004026338 -0.003170815 0.003920503 5 1 0.000735409 0.000065819 -0.000228585 6 1 -0.001422951 0.000761638 0.002329168 7 1 0.004922383 -0.004628813 -0.007796716 8 1 0.001465486 -0.000235285 -0.000410908 9 6 0.000015474 -0.005807748 0.008062661 10 1 0.004084823 -0.002396713 -0.004364363 11 1 -0.005280906 0.003129257 -0.003153457 12 6 0.027895352 0.013574494 -0.045848214 13 1 -0.014752689 -0.004252680 -0.003605535 14 1 -0.021991464 -0.003232452 0.026063293 15 6 0.007215547 0.004409248 0.006586328 16 6 0.004520759 0.001718364 0.001871444 17 6 -0.001453229 -0.000381238 -0.000373980 18 1 0.001069020 -0.001270360 -0.000035975 19 1 0.000387771 0.000924357 -0.000292194 20 1 0.000267938 0.000056751 -0.000274595 21 1 0.000201983 -0.000028864 0.000035345 22 8 -0.000987947 -0.000094844 0.000883377 23 8 -0.000681673 0.000163993 -0.001975168 ------------------------------------------------------------------- Cartesian Forces: Max 0.045848214 RMS 0.008772207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017014402 RMS 0.003365343 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00494 0.00543 0.00862 0.00984 Eigenvalues --- 0.01392 0.01955 0.02198 0.02446 0.02590 Eigenvalues --- 0.03053 0.03300 0.03412 0.03460 0.03920 Eigenvalues --- 0.03957 0.04168 0.04666 0.04773 0.04953 Eigenvalues --- 0.05267 0.05458 0.05741 0.06626 0.06936 Eigenvalues --- 0.07237 0.07549 0.07759 0.08097 0.08373 Eigenvalues --- 0.08971 0.09302 0.09586 0.09763 0.09825 Eigenvalues --- 0.13783 0.14995 0.17870 0.19102 0.22215 Eigenvalues --- 0.23083 0.23131 0.24161 0.25100 0.25171 Eigenvalues --- 0.25219 0.25554 0.25727 0.25841 0.26725 Eigenvalues --- 0.27215 0.27699 0.29297 0.29325 0.30009 Eigenvalues --- 0.30207 0.31615 0.32776 0.33733 0.34389 Eigenvalues --- 0.41724 0.46440 0.64039 Eigenvectors required to have negative eigenvalues: D66 D69 D63 D70 D67 1 0.23701 -0.23504 0.23469 -0.22410 0.22040 D64 D68 D65 D62 D60 1 0.21808 -0.21425 0.19145 0.18913 0.18157 RFO step: Lambda0=1.806586082D-03 Lambda=-3.22833059D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.07659574 RMS(Int)= 0.00534539 Iteration 2 RMS(Cart)= 0.00565714 RMS(Int)= 0.00148293 Iteration 3 RMS(Cart)= 0.00003055 RMS(Int)= 0.00148274 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86465 -0.00045 0.00000 -0.00339 -0.00372 2.86093 R2 2.53526 -0.00098 0.00000 -0.00738 -0.00829 2.52697 R3 2.03251 -0.00002 0.00000 -0.00036 -0.00036 2.03215 R4 2.08434 0.00022 0.00000 0.00133 0.00133 2.08567 R5 2.97937 0.00495 0.00000 -0.00613 -0.00555 2.97383 R6 2.96000 0.00332 0.00000 -0.00237 -0.00273 2.95727 R7 2.88748 0.00027 0.00000 -0.01224 -0.01269 2.87480 R8 2.08125 0.00118 0.00000 0.00041 0.00041 2.08167 R9 2.91703 0.01701 0.00000 0.11438 0.11467 3.03170 R10 2.94139 0.00291 0.00000 -0.00414 -0.00414 2.93725 R11 2.04089 -0.00018 0.00000 0.00168 0.00168 2.04257 R12 2.06463 -0.00055 0.00000 0.00181 0.00181 2.06644 R13 2.10391 0.00013 0.00000 0.00430 0.00430 2.10821 R14 2.88468 -0.00197 0.00000 -0.01025 -0.00862 2.87606 R15 2.21847 -0.00468 0.00000 -0.04586 -0.04586 2.17261 R16 2.05412 0.00061 0.00000 -0.00726 -0.00726 2.04686 R17 2.98620 0.00330 0.00000 0.00669 0.00316 2.98937 R18 2.08693 0.00077 0.00000 0.00605 0.00605 2.09298 R19 2.71850 -0.00137 0.00000 -0.01413 -0.01570 2.70279 R20 2.08475 0.00048 0.00000 -0.00144 -0.00144 2.08332 R21 2.73340 -0.00184 0.00000 0.00815 0.00832 2.74172 R22 2.07391 0.00032 0.00000 0.00015 0.00015 2.07406 R23 2.07689 -0.00001 0.00000 -0.00041 -0.00041 2.07648 R24 2.72359 0.00008 0.00000 -0.00036 0.00130 2.72489 R25 2.72100 0.00058 0.00000 0.00629 0.00926 2.73026 A1 1.95029 0.00078 0.00000 -0.00919 -0.00936 1.94093 A2 2.10704 -0.00051 0.00000 0.00513 0.00522 2.11226 A3 2.22482 -0.00027 0.00000 0.00428 0.00439 2.22921 A4 2.00896 0.00015 0.00000 0.00610 0.00541 2.01437 A5 1.75834 0.00097 0.00000 -0.00536 -0.00477 1.75358 A6 1.86000 -0.00319 0.00000 -0.02263 -0.02242 1.83758 A7 1.96327 -0.00081 0.00000 -0.01189 -0.01135 1.95191 A8 1.88734 0.00087 0.00000 0.00261 0.00352 1.89085 A9 1.98400 0.00192 0.00000 0.03148 0.02975 2.01375 A10 1.86720 0.00099 0.00000 -0.01336 -0.01427 1.85294 A11 1.97782 -0.00019 0.00000 -0.00022 0.00027 1.97809 A12 1.85230 -0.00378 0.00000 0.02797 0.02802 1.88031 A13 1.96684 -0.00133 0.00000 -0.00548 -0.00445 1.96239 A14 2.07268 -0.00060 0.00000 0.00840 0.00935 2.08203 A15 1.72608 0.00483 0.00000 -0.01469 -0.01648 1.70960 A16 2.04033 0.00104 0.00000 0.01217 0.01179 2.05213 A17 2.19130 -0.00028 0.00000 -0.00536 -0.00518 2.18612 A18 2.05154 -0.00076 0.00000 -0.00686 -0.00671 2.04484 A19 2.01109 0.00128 0.00000 0.00091 0.00155 2.01264 A20 1.87278 -0.00224 0.00000 -0.01737 -0.01815 1.85463 A21 1.79542 0.00418 0.00000 0.03332 0.03337 1.82879 A22 1.84157 0.00011 0.00000 -0.00334 -0.00336 1.83821 A23 2.03848 -0.00468 0.00000 -0.02366 -0.02404 2.01443 A24 1.89796 0.00142 0.00000 0.01024 0.01060 1.90855 A25 1.90965 -0.00443 0.00000 -0.05210 -0.05232 1.85733 A26 1.77054 0.00658 0.00000 0.07374 0.07474 1.84529 A27 2.12176 0.00105 0.00000 -0.08841 -0.08739 2.03438 A28 1.72941 0.00029 0.00000 0.00649 0.00919 1.73860 A29 1.45969 0.00510 0.00000 0.06765 0.07408 1.53377 A30 1.83817 -0.00035 0.00000 -0.00389 -0.00510 1.83306 A31 1.96960 -0.00032 0.00000 -0.02950 -0.03002 1.93958 A32 2.01279 0.00059 0.00000 0.04172 0.04520 2.05799 A33 1.99532 0.00039 0.00000 -0.00693 -0.00629 1.98903 A34 1.83494 0.00002 0.00000 0.00058 -0.00347 1.83147 A35 1.81368 -0.00024 0.00000 0.00134 0.00223 1.81591 A36 1.96349 -0.00029 0.00000 0.00657 0.00475 1.96825 A37 1.95856 0.00018 0.00000 0.02015 0.02005 1.97861 A38 1.90979 0.00038 0.00000 -0.02193 -0.01852 1.89128 A39 1.98305 0.00014 0.00000 0.00519 0.00590 1.98895 A40 1.81458 0.00010 0.00000 -0.00090 -0.00425 1.81033 A41 1.82153 -0.00052 0.00000 -0.01456 -0.01379 1.80774 A42 2.02416 0.00001 0.00000 0.00000 -0.00001 2.02415 A43 1.87284 -0.00044 0.00000 -0.00590 -0.00522 1.86762 A44 1.87281 -0.00044 0.00000 0.00475 0.00561 1.87843 A45 1.91368 -0.00015 0.00000 0.01430 0.01406 1.92774 A46 1.91704 -0.00026 0.00000 -0.00669 -0.00710 1.90994 A47 1.85547 0.00141 0.00000 -0.00736 -0.00831 1.84716 A48 1.90673 -0.00074 0.00000 -0.01832 -0.02646 1.88028 A49 1.90763 -0.00079 0.00000 0.00035 -0.00433 1.90330 A50 4.03141 -0.00338 0.00000 -0.14051 -0.13971 3.89170 A51 2.90533 -0.01204 0.00000 -0.13047 -0.12869 2.77664 D1 -3.13007 -0.00062 0.00000 -0.00670 -0.00588 -3.13595 D2 1.03684 -0.00036 0.00000 0.00821 0.00834 1.04518 D3 -1.03791 -0.00170 0.00000 -0.01576 -0.01405 -1.05196 D4 0.05682 -0.00051 0.00000 -0.01175 -0.01170 0.04512 D5 -2.05946 -0.00024 0.00000 0.00316 0.00253 -2.05694 D6 2.14897 -0.00159 0.00000 -0.02081 -0.01986 2.12911 D7 0.06400 -0.00041 0.00000 -0.00274 -0.00305 0.06094 D8 -3.07280 -0.00025 0.00000 0.00933 0.00833 -3.06447 D9 -3.12666 -0.00054 0.00000 0.00272 0.00324 -3.12342 D10 0.01974 -0.00038 0.00000 0.01480 0.01462 0.03435 D11 2.60148 0.00201 0.00000 -0.02658 -0.02675 2.57474 D12 0.55667 0.00266 0.00000 -0.01095 -0.01110 0.54558 D13 -1.44365 0.00008 0.00000 -0.03048 -0.03048 -1.47412 D14 0.45317 0.00163 0.00000 -0.02463 -0.02472 0.42845 D15 -1.59164 0.00229 0.00000 -0.00901 -0.00907 -1.60071 D16 2.69123 -0.00029 0.00000 -0.02853 -0.02845 2.66278 D17 -1.69921 -0.00040 0.00000 -0.04334 -0.04385 -1.74306 D18 2.53917 0.00026 0.00000 -0.02772 -0.02821 2.51096 D19 0.53885 -0.00232 0.00000 -0.04724 -0.04759 0.49126 D20 0.91896 0.00091 0.00000 0.08535 0.08483 1.00379 D21 -3.10198 0.00102 0.00000 0.11595 0.11568 -2.98630 D22 -1.08868 0.00072 0.00000 0.09626 0.09872 -0.98995 D23 3.08809 -0.00032 0.00000 0.08065 0.08003 -3.11506 D24 -0.93285 -0.00021 0.00000 0.11125 0.11089 -0.82196 D25 1.08045 -0.00051 0.00000 0.09157 0.09393 1.17438 D26 -1.00180 0.00068 0.00000 0.08974 0.08978 -0.91202 D27 1.26045 0.00078 0.00000 0.12034 0.12063 1.38108 D28 -3.00943 0.00049 0.00000 0.10065 0.10367 -2.90576 D29 -3.01422 0.00039 0.00000 0.00734 0.00611 -3.00811 D30 0.12297 0.00024 0.00000 -0.00374 -0.00434 0.11863 D31 -0.83581 -0.00072 0.00000 -0.00967 -0.00973 -0.84554 D32 2.30137 -0.00086 0.00000 -0.02075 -0.02017 2.28120 D33 1.03966 0.00282 0.00000 -0.01182 -0.01373 1.02593 D34 -2.10634 0.00267 0.00000 -0.02290 -0.02417 -2.13051 D35 0.35624 0.00182 0.00000 0.00953 0.00977 0.36601 D36 2.17169 0.00355 0.00000 0.03174 0.03214 2.20383 D37 -2.54909 0.01386 0.00000 0.13999 0.13846 -2.41063 D38 2.47977 0.00197 0.00000 -0.01254 -0.01220 2.46757 D39 -1.98797 0.00370 0.00000 0.00967 0.01017 -1.97780 D40 -0.42556 0.01401 0.00000 0.11793 0.11649 -0.30907 D41 -1.59753 0.00365 0.00000 -0.01458 -0.01357 -1.61110 D42 0.21792 0.00538 0.00000 0.00763 0.00880 0.22672 D43 1.78032 0.01569 0.00000 0.11589 0.11512 1.89545 D44 -1.03754 -0.00148 0.00000 0.08061 0.08118 -0.95636 D45 3.05752 -0.00151 0.00000 0.11084 0.11065 -3.11502 D46 0.97676 -0.00138 0.00000 0.10081 0.09798 1.07473 D47 -3.13831 0.00065 0.00000 0.07015 0.07067 -3.06765 D48 0.95674 0.00062 0.00000 0.10037 0.10014 1.05688 D49 -1.12401 0.00075 0.00000 0.09034 0.08747 -1.03655 D50 1.01394 -0.00096 0.00000 0.08355 0.08368 1.09762 D51 -1.17419 -0.00099 0.00000 0.11377 0.11315 -1.06104 D52 3.02824 -0.00086 0.00000 0.10374 0.10048 3.12872 D53 0.68836 -0.00301 0.00000 -0.00032 -0.00051 0.68785 D54 -1.15523 -0.00915 0.00000 -0.06979 -0.07092 -1.22615 D55 2.90915 -0.00111 0.00000 0.01192 0.01194 2.92109 D56 1.06555 -0.00724 0.00000 -0.05754 -0.05847 1.00708 D57 -1.29363 -0.00301 0.00000 -0.00045 -0.00045 -1.29408 D58 -3.13723 -0.00915 0.00000 -0.06992 -0.07085 3.07510 D59 0.10951 0.00067 0.00000 -0.10827 -0.10834 0.00117 D60 -2.14006 0.00055 0.00000 -0.14706 -0.14670 -2.28676 D61 2.17405 0.00104 0.00000 -0.13168 -0.13060 2.04346 D62 2.28154 0.00025 0.00000 -0.15310 -0.15361 2.12793 D63 0.03197 0.00012 0.00000 -0.19189 -0.19197 -0.16000 D64 -1.93710 0.00062 0.00000 -0.17652 -0.17587 -2.11297 D65 -2.02405 0.00016 0.00000 -0.15453 -0.15608 -2.18014 D66 2.00956 0.00004 0.00000 -0.19332 -0.19444 1.81512 D67 0.04049 0.00053 0.00000 -0.17794 -0.17834 -0.13785 D68 -1.79226 -0.00046 0.00000 0.17160 0.17240 -1.61986 D69 0.22389 -0.00056 0.00000 0.18914 0.18821 0.41209 D70 2.32592 -0.00023 0.00000 0.18220 0.18059 2.50651 D71 1.80957 -0.00028 0.00000 0.10225 0.10017 1.90974 D72 -0.29158 -0.00018 0.00000 0.10591 0.10591 -0.18568 D73 -2.37438 -0.00016 0.00000 0.10675 0.10696 -2.26741 D74 -2.40910 0.00013 0.00000 -0.12908 -0.12845 -2.53755 D75 1.66186 0.00051 0.00000 -0.13444 -0.13413 1.52772 D76 -0.40949 0.00010 0.00000 -0.12989 -0.12835 -0.53784 D77 2.43872 0.00025 0.00000 -0.00169 -0.00205 2.43667 D78 -1.63005 -0.00020 0.00000 -0.00286 -0.00292 -1.63297 D79 0.43909 0.00029 0.00000 0.00638 0.00531 0.44440 Item Value Threshold Converged? Maximum Force 0.017014 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.399432 0.001800 NO RMS Displacement 0.076782 0.001200 NO Predicted change in Energy=-1.058937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649692 0.776999 -0.117836 2 6 0 2.435266 1.136657 -1.572716 3 6 0 2.436833 -1.422745 -1.167506 4 6 0 2.603101 -0.546818 0.065131 5 1 0 2.777365 1.540333 0.628781 6 1 0 2.465759 2.215539 -1.803399 7 1 0 2.282010 -2.448290 -0.796364 8 1 0 2.659928 -1.046826 1.021720 9 6 0 1.003751 0.527589 -1.809950 10 1 0 0.378407 1.068084 -2.525898 11 1 0 0.467040 0.601979 -0.834752 12 6 0 1.254444 -0.937470 -2.137173 13 1 0 1.731330 -0.823089 -3.177026 14 1 0 0.623188 -1.711544 -2.556154 15 6 0 3.629754 -1.130779 -2.120200 16 6 0 3.599739 0.434459 -2.347244 17 6 0 5.468930 -0.199299 -1.056774 18 1 0 3.549648 -1.722261 -3.053159 19 1 0 3.663998 0.734540 -3.406113 20 1 0 6.546188 -0.177393 -1.265669 21 1 0 5.182586 -0.133676 0.002057 22 8 0 4.949761 -1.409094 -1.645061 23 8 0 4.859351 0.887645 -1.787797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513938 0.000000 3 C 2.446628 2.591280 0.000000 4 C 1.337213 2.354740 1.521278 0.000000 5 H 1.075368 2.264194 3.481729 2.168933 0.000000 6 H 2.223590 1.103690 3.693549 3.337796 2.543324 7 H 3.316335 3.671247 1.101572 2.112077 4.264449 8 H 2.150588 3.398407 2.232442 1.080880 2.619463 9 C 2.373726 1.573683 2.504049 2.688531 3.181000 10 H 3.322985 2.268022 3.505220 3.777645 3.991242 11 H 2.304033 2.168959 2.844348 2.586944 2.891373 12 C 2.993968 2.452541 1.604304 2.611825 4.013639 13 H 3.572439 2.628677 2.212576 3.368664 4.600448 14 H 4.030504 3.516109 2.302402 3.485366 5.035771 15 C 2.934212 2.620650 1.554326 2.484089 3.926615 16 C 2.447485 1.564920 2.488642 2.788502 3.279631 17 C 3.127757 3.354712 3.271497 3.097163 3.621041 18 H 3.958831 3.406901 2.209922 3.464297 4.979721 19 H 3.441422 2.243396 3.342330 3.849274 4.209012 20 H 4.172657 4.326741 4.295037 4.177971 4.554509 21 H 2.694301 3.411953 3.250959 2.613123 2.996695 22 O 3.521610 3.578934 2.557939 3.029041 4.311471 23 O 2.771932 2.446314 3.404593 3.252951 3.255843 6 7 8 9 10 6 H 0.000000 7 H 4.774849 0.000000 8 H 4.319957 2.326447 0.000000 9 C 2.233088 3.393695 3.638690 0.000000 10 H 2.489116 4.356590 4.718450 1.093513 0.000000 11 H 2.745311 3.549610 3.312673 1.115618 1.756441 12 C 3.394136 2.266328 3.459184 1.521947 2.222789 13 H 3.414601 2.934635 4.306022 2.054897 2.414726 14 H 4.402691 2.528111 4.170293 2.390683 2.790548 15 C 3.557118 2.303213 3.289267 3.121271 3.945990 16 C 2.180349 3.528722 3.798338 2.652642 3.287913 17 C 3.925293 3.909250 3.595683 4.586226 5.447752 18 H 4.271181 2.688336 4.225217 3.617871 4.256853 19 H 2.489543 4.341783 4.877205 3.109256 3.417767 20 H 4.760796 4.853909 4.592503 5.613542 6.417236 21 H 4.019904 3.795821 2.870081 4.602532 5.560118 22 O 4.396965 2.986153 3.533596 4.398741 5.273477 23 O 2.737303 4.330599 4.058698 3.872438 4.544910 11 12 13 14 15 11 H 0.000000 12 C 2.164765 0.000000 13 H 3.019189 1.149695 0.000000 14 H 2.887905 1.083152 1.550101 0.000000 15 C 3.828522 2.383223 2.194440 3.093021 0.000000 16 C 3.482743 2.725203 2.400191 3.675436 1.581904 17 C 5.070527 4.412942 4.342147 5.293037 2.319720 18 H 4.452628 2.592854 2.032273 2.968383 1.107556 19 H 4.104876 3.195587 2.492768 3.994030 2.265868 20 H 6.144034 5.416623 5.220447 6.253072 3.185084 21 H 4.845391 4.544524 4.742682 5.460973 2.812380 22 O 4.979538 3.757655 3.612287 4.431794 1.430257 23 O 4.503587 4.055670 3.826366 5.029038 2.386721 16 17 18 19 20 16 C 0.000000 17 C 2.358143 0.000000 18 H 2.269861 3.160476 0.000000 19 H 1.102443 3.106321 2.484657 0.000000 20 H 3.197770 1.097544 3.815887 3.704071 0.000000 21 H 2.889186 1.098827 3.811094 3.830865 1.862377 22 O 2.390462 1.441951 2.010256 3.057721 2.051733 23 O 1.450855 1.444794 3.182463 2.017735 2.062122 21 22 23 21 H 0.000000 22 O 2.096162 0.000000 23 O 2.085942 2.302946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580780 -1.161123 1.130618 2 6 0 0.850170 -1.202179 -0.358594 3 6 0 0.647614 1.215241 0.552332 4 6 0 0.523789 0.097972 1.577351 5 1 0 0.496456 -2.067101 1.703776 6 1 0 0.905668 -2.211239 -0.802271 7 1 0 0.717341 2.152397 1.127081 8 1 0 0.410689 0.388240 2.612364 9 6 0 2.236034 -0.459083 -0.419174 10 1 0 2.914264 -0.797979 -1.207160 11 1 0 2.757629 -0.692107 0.539076 12 6 0 1.881999 1.020708 -0.453771 13 1 0 1.435551 1.086663 -1.511189 14 1 0 2.461149 1.905897 -0.686677 15 6 0 -0.501001 1.040003 -0.480094 16 6 0 -0.348564 -0.440587 -1.015852 17 6 0 -2.285143 -0.214147 0.310505 18 1 0 -0.447488 1.812621 -1.271851 19 1 0 -0.369259 -0.523297 -2.114993 20 1 0 -3.353383 -0.268467 0.064505 21 1 0 -2.015452 -0.473083 1.343772 22 8 0 -1.847291 1.123129 -0.004458 23 8 0 -1.581114 -1.084800 -0.602586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0515497 1.1803580 1.0698158 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2731697895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998128 -0.060316 0.003876 -0.009373 Ang= -7.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.638088917061E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9983 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 0.001455026 0.002976781 0.000062880 2 6 0.000155462 0.004108448 0.000021514 3 6 -0.014054506 0.004177185 -0.002510233 4 6 -0.004308455 -0.008900380 0.006715025 5 1 0.000713209 0.000351856 -0.000092754 6 1 -0.000988487 0.000603701 0.002361783 7 1 0.003800257 -0.003946300 -0.010591503 8 1 0.001614724 -0.000277081 -0.000055634 9 6 -0.005840673 -0.005121333 0.006377665 10 1 0.004102759 -0.000777342 -0.004190108 11 1 -0.006442736 0.001989274 -0.004005392 12 6 0.042930922 0.002733183 -0.019575945 13 1 -0.003266056 -0.005710032 -0.000660917 14 1 -0.020847055 0.002888946 0.024556522 15 6 -0.004398022 0.005247552 -0.001108591 16 6 0.002455013 -0.000364343 0.000107740 17 6 0.001300208 0.000641455 -0.001709564 18 1 0.003235027 -0.000975919 0.000103756 19 1 -0.002139489 -0.000056119 -0.000451651 20 1 -0.000211329 0.000391788 -0.000441713 21 1 0.000594372 -0.000337252 -0.000014724 22 8 -0.001281082 0.002161858 0.006325232 23 8 0.001420912 -0.001805925 -0.001223386 ------------------------------------------------------------------- Cartesian Forces: Max 0.042930922 RMS 0.007797162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013717346 RMS 0.002879720 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00067 0.00445 0.00546 0.00877 0.00984 Eigenvalues --- 0.01397 0.01956 0.02217 0.02446 0.02610 Eigenvalues --- 0.03057 0.03310 0.03452 0.03535 0.03938 Eigenvalues --- 0.03994 0.04273 0.04675 0.04876 0.05094 Eigenvalues --- 0.05456 0.05595 0.05744 0.06634 0.06959 Eigenvalues --- 0.07241 0.07638 0.07777 0.08116 0.08376 Eigenvalues --- 0.08971 0.09366 0.09595 0.09793 0.09996 Eigenvalues --- 0.13897 0.14949 0.17868 0.19522 0.22258 Eigenvalues --- 0.23123 0.23317 0.24197 0.25101 0.25171 Eigenvalues --- 0.25219 0.25554 0.25729 0.25854 0.26731 Eigenvalues --- 0.27223 0.27749 0.29314 0.29495 0.30027 Eigenvalues --- 0.30248 0.31614 0.32871 0.33815 0.34383 Eigenvalues --- 0.41778 0.46461 0.64077 Eigenvectors required to have negative eigenvalues: D66 D69 D63 D70 D67 1 0.24322 -0.23383 0.23095 -0.22239 0.22103 D68 D64 D65 D60 D62 1 -0.21191 0.20876 0.19436 0.18745 0.18209 RFO step: Lambda0=5.391704280D-03 Lambda=-2.94514288D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.09510487 RMS(Int)= 0.01250902 Iteration 2 RMS(Cart)= 0.01240046 RMS(Int)= 0.00256526 Iteration 3 RMS(Cart)= 0.00027072 RMS(Int)= 0.00255383 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00255383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86093 0.00140 0.00000 0.00145 0.00083 2.86176 R2 2.52697 0.00574 0.00000 0.00466 0.00330 2.53027 R3 2.03215 0.00027 0.00000 0.00057 0.00057 2.03272 R4 2.08567 0.00007 0.00000 -0.00119 -0.00119 2.08448 R5 2.97383 0.00274 0.00000 -0.00269 -0.00156 2.97227 R6 2.95727 0.00244 0.00000 0.00767 0.00743 2.96470 R7 2.87480 0.00263 0.00000 0.00551 0.00499 2.87979 R8 2.08167 -0.00043 0.00000 0.00053 0.00053 2.08220 R9 3.03170 -0.01173 0.00000 -0.01822 -0.01769 3.01401 R10 2.93725 -0.00177 0.00000 -0.00272 -0.00308 2.93417 R11 2.04257 0.00016 0.00000 -0.00099 -0.00099 2.04158 R12 2.06644 0.00001 0.00000 0.00075 0.00075 2.06719 R13 2.10821 -0.00027 0.00000 -0.00164 -0.00164 2.10657 R14 2.87606 -0.00140 0.00000 -0.00410 -0.00201 2.87405 R15 2.17261 -0.00133 0.00000 -0.04498 -0.04498 2.12763 R16 2.04686 0.00059 0.00000 -0.00338 -0.00338 2.04348 R17 2.98937 -0.00080 0.00000 0.00914 0.00274 2.99210 R18 2.09298 0.00020 0.00000 -0.00446 -0.00446 2.08852 R19 2.70279 0.00122 0.00000 0.01842 0.01526 2.71806 R20 2.08332 0.00029 0.00000 0.00389 0.00389 2.08721 R21 2.74172 0.00072 0.00000 -0.01738 -0.01709 2.72462 R22 2.07406 -0.00012 0.00000 0.00196 0.00196 2.07602 R23 2.07648 -0.00019 0.00000 0.00012 0.00012 2.07661 R24 2.72489 -0.00069 0.00000 -0.00454 -0.00108 2.72381 R25 2.73026 -0.00074 0.00000 -0.01422 -0.00867 2.72159 A1 1.94093 -0.00103 0.00000 0.00884 0.00864 1.94956 A2 2.11226 0.00028 0.00000 -0.00466 -0.00461 2.10765 A3 2.22921 0.00075 0.00000 -0.00470 -0.00455 2.22466 A4 2.01437 0.00003 0.00000 -0.00573 -0.00689 2.00748 A5 1.75358 0.00106 0.00000 0.00705 0.00821 1.76178 A6 1.83758 -0.00057 0.00000 0.02250 0.02253 1.86012 A7 1.95191 0.00088 0.00000 0.01268 0.01359 1.96550 A8 1.89085 0.00059 0.00000 0.00065 0.00235 1.89320 A9 2.01375 -0.00215 0.00000 -0.03792 -0.04092 1.97283 A10 1.85294 0.00064 0.00000 0.01404 0.01251 1.86544 A11 1.97809 0.00034 0.00000 0.00305 0.00467 1.98276 A12 1.88031 -0.00057 0.00000 -0.04289 -0.04323 1.83709 A13 1.96239 -0.00014 0.00000 -0.02179 -0.02034 1.94205 A14 2.08203 -0.00061 0.00000 -0.00444 -0.00223 2.07980 A15 1.70960 0.00030 0.00000 0.05156 0.04834 1.75794 A16 2.05213 -0.00076 0.00000 -0.00788 -0.00839 2.04374 A17 2.18612 0.00050 0.00000 0.00537 0.00543 2.19155 A18 2.04484 0.00025 0.00000 0.00289 0.00298 2.04781 A19 2.01264 -0.00074 0.00000 -0.00527 -0.00446 2.00818 A20 1.85463 0.00351 0.00000 0.00691 0.00668 1.86131 A21 1.82879 -0.00177 0.00000 0.01316 0.01199 1.84078 A22 1.83821 -0.00117 0.00000 -0.00210 -0.00223 1.83598 A23 2.01443 0.00102 0.00000 -0.01594 -0.01569 1.99874 A24 1.90855 -0.00053 0.00000 0.00530 0.00560 1.91416 A25 1.85733 0.00518 0.00000 0.00366 0.00264 1.85996 A26 1.84529 -0.00155 0.00000 0.04568 0.04453 1.88982 A27 2.03438 -0.00016 0.00000 -0.01056 -0.01025 2.02413 A28 1.73860 0.00269 0.00000 0.03977 0.03856 1.77716 A29 1.53377 0.00798 0.00000 0.10127 0.10020 1.63397 A30 1.83306 0.00094 0.00000 0.00482 0.00226 1.83532 A31 1.93958 -0.00024 0.00000 0.03575 0.03525 1.97483 A32 2.05799 -0.00013 0.00000 -0.06253 -0.05553 2.00247 A33 1.98903 -0.00010 0.00000 0.00891 0.01057 1.99960 A34 1.83147 -0.00081 0.00000 0.01215 0.00410 1.83558 A35 1.81591 0.00027 0.00000 -0.00091 0.00034 1.81625 A36 1.96825 0.00019 0.00000 -0.00489 -0.00779 1.96045 A37 1.97861 -0.00031 0.00000 -0.02880 -0.02922 1.94940 A38 1.89128 0.00085 0.00000 0.02330 0.02932 1.92060 A39 1.98895 -0.00064 0.00000 -0.00566 -0.00433 1.98463 A40 1.81033 0.00008 0.00000 0.01136 0.00494 1.81527 A41 1.80774 -0.00005 0.00000 0.01313 0.01484 1.82258 A42 2.02415 -0.00006 0.00000 -0.00060 -0.00064 2.02351 A43 1.86762 0.00041 0.00000 0.00414 0.00540 1.87302 A44 1.87843 0.00008 0.00000 -0.01122 -0.00958 1.86884 A45 1.92774 0.00006 0.00000 -0.01836 -0.01870 1.90904 A46 1.90994 0.00028 0.00000 0.00887 0.00822 1.91815 A47 1.84716 -0.00086 0.00000 0.01923 0.01723 1.86439 A48 1.88028 0.00145 0.00000 0.04562 0.02943 1.90971 A49 1.90330 0.00077 0.00000 0.00973 0.00074 1.90404 A50 3.89170 0.00502 0.00000 -0.00690 -0.00761 3.88409 A51 2.77664 -0.01275 0.00000 -0.20168 -0.20146 2.57518 D1 -3.13595 0.00002 0.00000 -0.00344 -0.00154 -3.13750 D2 1.04518 -0.00175 0.00000 -0.02063 -0.02002 1.02516 D3 -1.05196 0.00038 0.00000 0.00977 0.01320 -1.03875 D4 0.04512 -0.00008 0.00000 0.00967 0.01006 0.05517 D5 -2.05694 -0.00185 0.00000 -0.00752 -0.00842 -2.06535 D6 2.12911 0.00028 0.00000 0.02288 0.02480 2.15392 D7 0.06094 -0.00021 0.00000 0.01118 0.01092 0.07186 D8 -3.06447 -0.00038 0.00000 -0.01796 -0.01969 -3.08415 D9 -3.12342 -0.00012 0.00000 -0.00299 -0.00161 -3.12503 D10 0.03435 -0.00029 0.00000 -0.03213 -0.03222 0.00214 D11 2.57474 0.00329 0.00000 0.03837 0.03859 2.61333 D12 0.54558 0.00279 0.00000 0.03927 0.03938 0.58496 D13 -1.47412 0.00267 0.00000 0.02437 0.02451 -1.44961 D14 0.42845 0.00220 0.00000 0.03483 0.03507 0.46353 D15 -1.60071 0.00171 0.00000 0.03574 0.03586 -1.56485 D16 2.66278 0.00158 0.00000 0.02083 0.02099 2.68377 D17 -1.74306 0.00238 0.00000 0.05391 0.05331 -1.68976 D18 2.51096 0.00189 0.00000 0.05482 0.05410 2.56506 D19 0.49126 0.00177 0.00000 0.03991 0.03923 0.53049 D20 1.00379 0.00104 0.00000 -0.11374 -0.11461 0.88918 D21 -2.98630 0.00001 0.00000 -0.15358 -0.15383 -3.14013 D22 -0.98995 0.00032 0.00000 -0.13908 -0.13432 -1.12427 D23 -3.11506 0.00106 0.00000 -0.10706 -0.10809 3.06003 D24 -0.82196 0.00004 0.00000 -0.14690 -0.14731 -0.96927 D25 1.17438 0.00034 0.00000 -0.13240 -0.12780 1.04659 D26 -0.91202 0.00110 0.00000 -0.11827 -0.11842 -1.03044 D27 1.38108 0.00008 0.00000 -0.15811 -0.15764 1.22344 D28 -2.90576 0.00038 0.00000 -0.14361 -0.13812 -3.04389 D29 -3.00811 0.00019 0.00000 0.00241 0.00053 -3.00758 D30 0.11863 0.00035 0.00000 0.02919 0.02859 0.14722 D31 -0.84554 0.00069 0.00000 -0.01311 -0.01323 -0.85878 D32 2.28120 0.00084 0.00000 0.01367 0.01483 2.29602 D33 1.02593 0.00088 0.00000 0.02583 0.02202 1.04795 D34 -2.13051 0.00104 0.00000 0.05261 0.05007 -2.08044 D35 0.36601 -0.00001 0.00000 0.01916 0.01924 0.38526 D36 2.20383 0.00431 0.00000 0.08203 0.08156 2.28538 D37 -2.41063 0.01274 0.00000 0.22084 0.22070 -2.18992 D38 2.46757 0.00097 0.00000 0.02364 0.02391 2.49147 D39 -1.97780 0.00529 0.00000 0.08651 0.08622 -1.89158 D40 -0.30907 0.01372 0.00000 0.22532 0.22537 -0.08371 D41 -1.61110 0.00037 0.00000 0.03972 0.04113 -1.56997 D42 0.22672 0.00469 0.00000 0.10258 0.10345 0.33016 D43 1.89545 0.01312 0.00000 0.24140 0.24259 2.13804 D44 -0.95636 -0.00118 0.00000 -0.11600 -0.11425 -1.07062 D45 -3.11502 -0.00153 0.00000 -0.15070 -0.15041 3.01775 D46 1.07473 -0.00160 0.00000 -0.13231 -0.13749 0.93725 D47 -3.06765 -0.00112 0.00000 -0.09549 -0.09383 3.12171 D48 1.05688 -0.00147 0.00000 -0.13019 -0.12998 0.92690 D49 -1.03655 -0.00154 0.00000 -0.11180 -0.11706 -1.15360 D50 1.09762 -0.00086 0.00000 -0.10420 -0.10354 0.99408 D51 -1.06104 -0.00121 0.00000 -0.13890 -0.13970 -1.20074 D52 3.12872 -0.00128 0.00000 -0.12052 -0.12677 3.00195 D53 0.68785 -0.00093 0.00000 -0.01775 -0.01871 0.66914 D54 -1.22615 -0.00174 0.00000 -0.08301 -0.08331 -1.30947 D55 2.92109 -0.00262 0.00000 -0.02527 -0.02600 2.89509 D56 1.00708 -0.00343 0.00000 -0.09053 -0.09060 0.91649 D57 -1.29408 -0.00385 0.00000 -0.03458 -0.03506 -1.32914 D58 3.07510 -0.00465 0.00000 -0.09984 -0.09966 2.97544 D59 0.00117 0.00033 0.00000 0.15190 0.15164 0.15281 D60 -2.28676 0.00120 0.00000 0.20354 0.20415 -2.08261 D61 2.04346 0.00149 0.00000 0.18399 0.18569 2.22915 D62 2.12793 0.00063 0.00000 0.20498 0.20423 2.33216 D63 -0.16000 0.00149 0.00000 0.25662 0.25674 0.09674 D64 -2.11297 0.00178 0.00000 0.23707 0.23828 -1.87469 D65 -2.18014 0.00042 0.00000 0.21543 0.21229 -1.96784 D66 1.81512 0.00129 0.00000 0.26708 0.26480 2.07992 D67 -0.13785 0.00158 0.00000 0.24753 0.24634 0.10849 D68 -1.61986 -0.00196 0.00000 -0.24345 -0.24015 -1.86002 D69 0.41209 -0.00144 0.00000 -0.26365 -0.26439 0.14771 D70 2.50651 -0.00178 0.00000 -0.24865 -0.25046 2.25605 D71 1.90974 -0.00019 0.00000 -0.13064 -0.13355 1.77619 D72 -0.18568 -0.00085 0.00000 -0.14201 -0.14151 -0.32718 D73 -2.26741 -0.00016 0.00000 -0.14588 -0.14507 -2.41249 D74 -2.53755 0.00125 0.00000 0.18298 0.18417 -2.35339 D75 1.52772 0.00099 0.00000 0.19305 0.19356 1.72128 D76 -0.53784 0.00113 0.00000 0.18103 0.18386 -0.35398 D77 2.43667 -0.00018 0.00000 -0.00307 -0.00369 2.43298 D78 -1.63297 -0.00001 0.00000 -0.00558 -0.00561 -1.63858 D79 0.44440 -0.00027 0.00000 -0.01186 -0.01364 0.43075 Item Value Threshold Converged? Maximum Force 0.013717 0.000450 NO RMS Force 0.002880 0.000300 NO Maximum Displacement 0.548882 0.001800 NO RMS Displacement 0.098771 0.001200 NO Predicted change in Energy=-1.992151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657453 0.699991 -0.089676 2 6 0 2.471739 1.122048 -1.532144 3 6 0 2.392355 -1.452901 -1.216095 4 6 0 2.562484 -0.627865 0.053826 5 1 0 2.793981 1.433700 0.684981 6 1 0 2.543645 2.207713 -1.713525 7 1 0 2.193107 -2.489451 -0.899963 8 1 0 2.608813 -1.163551 0.990878 9 6 0 1.035225 0.553414 -1.827029 10 1 0 0.454506 1.119525 -2.561143 11 1 0 0.459342 0.631686 -0.875768 12 6 0 1.243367 -0.911099 -2.180527 13 1 0 1.662137 -0.839491 -3.223187 14 1 0 0.483633 -1.627617 -2.461159 15 6 0 3.653002 -1.151662 -2.071012 16 6 0 3.597145 0.404675 -2.356843 17 6 0 5.498652 -0.092371 -1.072830 18 1 0 3.725566 -1.782665 -2.975463 19 1 0 3.540448 0.657293 -3.430572 20 1 0 6.561831 -0.150335 -1.343330 21 1 0 5.282246 0.156780 -0.024661 22 8 0 4.904124 -1.365436 -1.394404 23 8 0 4.893268 0.882158 -1.943456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514376 0.000000 3 C 2.444186 2.595487 0.000000 4 C 1.338960 2.363415 1.523919 0.000000 5 H 1.075668 2.261992 3.479635 2.168409 0.000000 6 H 2.218797 1.103059 3.697354 3.341315 2.532705 7 H 3.323360 3.676984 1.101850 2.124066 4.273664 8 H 2.154704 3.407108 2.236360 1.080357 2.621749 9 C 2.381492 1.572856 2.498068 2.695470 3.190348 10 H 3.337234 2.264526 3.490242 3.786160 4.013623 11 H 2.335444 2.172792 2.863192 2.621797 2.920566 12 C 2.994480 2.462313 1.594945 2.610101 4.014178 13 H 3.630365 2.713433 2.222141 3.405030 4.660713 14 H 3.970791 3.517995 2.285592 3.412664 4.960601 15 C 2.888845 2.618304 1.552694 2.445103 3.875243 16 C 2.471897 1.568849 2.490665 2.819217 3.310083 17 C 3.109154 3.293627 3.394209 3.190171 3.568478 18 H 3.953759 3.477443 2.231943 3.444259 4.961018 19 H 3.455877 2.227592 3.267253 3.840452 4.254150 20 H 4.187943 4.287593 4.370057 4.263198 4.562883 21 H 2.681202 3.332145 3.515972 2.831772 2.885407 22 O 3.319011 3.481816 2.519609 2.850379 4.075746 23 O 2.910078 2.467899 3.498017 3.420798 3.408795 6 7 8 9 10 6 H 0.000000 7 H 4.779970 0.000000 8 H 4.322437 2.346508 0.000000 9 C 2.241634 3.385140 3.655783 0.000000 10 H 2.503420 4.336699 4.740287 1.093910 0.000000 11 H 2.744088 3.570438 3.365630 1.114749 1.754565 12 C 3.411129 2.243445 3.462078 1.520882 2.211471 13 H 3.513060 2.898563 4.331230 2.069411 2.394664 14 H 4.417280 2.470303 4.080234 2.337364 2.749115 15 C 3.555822 2.300506 3.235064 3.133619 3.953339 16 C 2.185100 3.531258 3.826665 2.620355 3.229385 17 C 3.799071 4.086869 3.709108 4.572531 5.396960 18 H 4.348855 2.675009 4.166809 3.743541 4.392516 19 H 2.519061 4.256912 4.871615 2.976287 3.239229 20 H 4.673676 4.975317 4.701221 5.592191 6.355708 21 H 3.815563 4.160705 3.149895 4.630663 5.537841 22 O 4.294309 2.976154 3.316440 4.340223 5.228327 23 O 2.707525 4.443815 4.244287 3.873774 4.487816 11 12 13 14 15 11 H 0.000000 12 C 2.167321 0.000000 13 H 3.020175 1.125893 0.000000 14 H 2.760164 1.081364 1.609566 0.000000 15 C 3.848169 2.424088 2.321315 3.228568 0.000000 16 C 3.477200 2.702335 2.458202 3.719550 1.583352 17 C 5.094874 4.472668 4.461062 5.425390 2.350508 18 H 4.572311 2.748247 2.282254 3.286134 1.105198 19 H 4.002611 3.049434 2.410689 3.937600 2.265698 20 H 6.170133 5.437436 5.292995 6.354242 3.161244 21 H 4.920398 4.701134 4.932374 5.669857 2.924723 22 O 4.900364 3.771677 3.759195 4.554936 1.438334 23 O 4.567537 4.073542 3.878401 5.100183 2.385572 16 17 18 19 20 16 C 0.000000 17 C 2.347653 0.000000 18 H 2.276761 3.101765 0.000000 19 H 1.104502 3.155234 2.488933 0.000000 20 H 3.181919 1.098581 3.656878 3.759999 0.000000 21 H 2.887921 1.098892 3.859006 3.858056 1.862939 22 O 2.401620 1.441378 2.015645 3.177581 2.055985 23 O 1.441809 1.440203 3.087045 2.022918 2.051900 21 22 23 21 H 0.000000 22 O 2.082381 0.000000 23 O 2.087881 2.313710 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512599 -0.885370 1.353534 2 6 0 0.759977 -1.272743 -0.089407 3 6 0 0.744979 1.296689 0.277123 4 6 0 0.559488 0.441748 1.524920 5 1 0 0.374230 -1.638202 2.109285 6 1 0 0.729513 -2.356358 -0.293343 7 1 0 0.899746 2.332623 0.619121 8 1 0 0.464514 0.957088 2.469682 9 6 0 2.186278 -0.652897 -0.324638 10 1 0 2.809277 -1.185610 -1.049018 11 1 0 2.732334 -0.731529 0.644023 12 6 0 1.942526 0.810927 -0.657633 13 1 0 1.561336 0.746597 -1.715079 14 1 0 2.687496 1.556698 -0.898867 15 6 0 -0.475970 0.972346 -0.625620 16 6 0 -0.360016 -0.575476 -0.938361 17 6 0 -2.318474 -0.164734 0.289322 18 1 0 -0.538795 1.618441 -1.520090 19 1 0 -0.259331 -0.804919 -2.014067 20 1 0 -3.373356 -0.135364 -0.016033 21 1 0 -2.129180 -0.427496 1.339411 22 8 0 -1.755266 1.132734 0.011939 23 8 0 -1.652997 -1.102098 -0.578247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493260 1.1712618 1.0721163 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8917402335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996084 0.085901 0.000033 0.020912 Ang= 10.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.806078388285E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9979 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 0.000931706 0.001097411 -0.000370964 2 6 0.000914457 -0.000117029 -0.000327560 3 6 -0.010122093 0.004774628 -0.000569953 4 6 -0.005202844 -0.005908067 0.004948808 5 1 0.000925653 0.000156737 -0.000203278 6 1 -0.001342920 0.000379899 0.001824373 7 1 0.005128719 -0.003552041 -0.009111215 8 1 0.001079507 -0.000133150 -0.000070584 9 6 -0.003960139 0.001187554 0.006285254 10 1 0.003929347 0.000138532 -0.003807578 11 1 -0.005010480 0.001934617 -0.003633779 12 6 0.031513513 -0.001409230 -0.010998059 13 1 0.001199904 -0.006762142 -0.003199791 14 1 -0.014592924 0.002870284 0.019742242 15 6 -0.004078765 0.007418748 0.000027093 16 6 -0.001254332 -0.001931359 -0.001097169 17 6 -0.000170038 0.000308029 -0.000082555 18 1 0.000124695 0.000094137 0.000394089 19 1 0.000443598 0.000141205 0.000266445 20 1 -0.000019702 0.000065673 -0.000016746 21 1 0.000011722 -0.000007975 0.000040649 22 8 -0.000551622 -0.000007618 0.000245856 23 8 0.000103038 -0.000738843 -0.000285577 ------------------------------------------------------------------- Cartesian Forces: Max 0.031513513 RMS 0.005820164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012662800 RMS 0.002486839 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00021 0.00502 0.00742 0.00923 0.00983 Eigenvalues --- 0.01397 0.01957 0.02219 0.02455 0.02624 Eigenvalues --- 0.03065 0.03312 0.03460 0.03544 0.03948 Eigenvalues --- 0.03998 0.04284 0.04690 0.04866 0.05073 Eigenvalues --- 0.05456 0.05599 0.05745 0.06635 0.06979 Eigenvalues --- 0.07244 0.07660 0.07773 0.08120 0.08379 Eigenvalues --- 0.08972 0.09401 0.09590 0.09792 0.10055 Eigenvalues --- 0.13853 0.15085 0.17884 0.19568 0.22200 Eigenvalues --- 0.23125 0.23375 0.24222 0.25103 0.25169 Eigenvalues --- 0.25220 0.25551 0.25729 0.25854 0.26729 Eigenvalues --- 0.27228 0.27796 0.29305 0.29473 0.30013 Eigenvalues --- 0.30291 0.31628 0.32797 0.33814 0.34363 Eigenvalues --- 0.41768 0.46464 0.64080 Eigenvectors required to have negative eigenvalues: D40 A51 D37 D43 D66 1 -0.26821 0.25839 -0.24987 -0.23137 0.21172 D63 D67 D69 D64 D70 1 0.20471 0.19813 -0.19299 0.19112 -0.18797 RFO step: Lambda0=1.296658964D-02 Lambda=-1.92695798D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10332769 RMS(Int)= 0.01861521 Iteration 2 RMS(Cart)= 0.01820632 RMS(Int)= 0.00348473 Iteration 3 RMS(Cart)= 0.00041850 RMS(Int)= 0.00346225 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00346225 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00346225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 0.00114 0.00000 -0.00371 -0.00507 2.85668 R2 2.53027 0.00385 0.00000 0.00212 -0.00047 2.52980 R3 2.03272 0.00008 0.00000 0.00125 0.00125 2.03397 R4 2.08448 -0.00001 0.00000 0.00210 0.00210 2.08658 R5 2.97227 -0.00091 0.00000 -0.00718 -0.00626 2.96601 R6 2.96470 -0.00036 0.00000 -0.00257 -0.00416 2.96053 R7 2.87979 0.00171 0.00000 -0.00257 -0.00332 2.87647 R8 2.08220 -0.00020 0.00000 0.00080 0.00080 2.08299 R9 3.01401 -0.01266 0.00000 -0.00100 0.00010 3.01411 R10 2.93417 -0.00325 0.00000 -0.00874 -0.00754 2.92663 R11 2.04158 0.00005 0.00000 -0.00138 -0.00138 2.04020 R12 2.06719 0.00054 0.00000 0.00500 0.00500 2.07219 R13 2.10657 -0.00038 0.00000 -0.00666 -0.00666 2.09991 R14 2.87405 0.00230 0.00000 0.01308 0.01627 2.89032 R15 2.12763 0.00298 0.00000 0.02802 0.02802 2.15565 R16 2.04348 0.00323 0.00000 0.02781 0.02781 2.07129 R17 2.99210 -0.00285 0.00000 -0.02018 -0.02879 2.96331 R18 2.08852 -0.00037 0.00000 -0.00607 -0.00607 2.08245 R19 2.71806 -0.00022 0.00000 0.01174 0.00905 2.72710 R20 2.08721 -0.00025 0.00000 0.00451 0.00451 2.09171 R21 2.72462 -0.00023 0.00000 -0.02235 -0.02377 2.70085 R22 2.07602 -0.00002 0.00000 0.00191 0.00191 2.07792 R23 2.07661 0.00003 0.00000 0.00045 0.00045 2.07705 R24 2.72381 -0.00035 0.00000 0.01021 0.01665 2.74045 R25 2.72159 -0.00069 0.00000 -0.00262 0.00385 2.72544 A1 1.94956 -0.00035 0.00000 0.02157 0.02093 1.97050 A2 2.10765 -0.00003 0.00000 -0.01307 -0.01283 2.09482 A3 2.22466 0.00041 0.00000 -0.00913 -0.00868 2.21598 A4 2.00748 0.00007 0.00000 -0.02396 -0.02628 1.98120 A5 1.76178 0.00142 0.00000 0.02923 0.03200 1.79379 A6 1.86012 0.00009 0.00000 0.04512 0.04532 1.90544 A7 1.96550 0.00012 0.00000 0.01197 0.01352 1.97903 A8 1.89320 0.00044 0.00000 0.00710 0.00992 1.90313 A9 1.97283 -0.00221 0.00000 -0.07043 -0.07568 1.89716 A10 1.86544 0.00050 0.00000 0.02571 0.02334 1.88878 A11 1.98276 0.00081 0.00000 -0.00860 -0.00724 1.97552 A12 1.83709 0.00099 0.00000 -0.02737 -0.02618 1.81091 A13 1.94205 0.00066 0.00000 -0.00539 -0.00263 1.93943 A14 2.07980 -0.00068 0.00000 -0.01177 -0.00874 2.07105 A15 1.75794 -0.00230 0.00000 0.02413 0.01833 1.77627 A16 2.04374 -0.00125 0.00000 -0.01529 -0.01605 2.02769 A17 2.19155 0.00065 0.00000 0.00709 0.00717 2.19872 A18 2.04781 0.00059 0.00000 0.00783 0.00803 2.05584 A19 2.00818 -0.00142 0.00000 -0.01893 -0.01669 1.99149 A20 1.86131 0.00395 0.00000 0.03029 0.03004 1.89135 A21 1.84078 -0.00307 0.00000 0.00112 -0.00265 1.83813 A22 1.83598 -0.00103 0.00000 -0.00301 -0.00334 1.83264 A23 1.99874 0.00257 0.00000 -0.00855 -0.00828 1.99046 A24 1.91416 -0.00075 0.00000 0.00289 0.00442 1.91858 A25 1.85996 0.00492 0.00000 0.02978 0.02870 1.88866 A26 1.88982 -0.00386 0.00000 -0.04870 -0.05061 1.83921 A27 2.02413 -0.00321 0.00000 -0.07281 -0.07284 1.95129 A28 1.77716 0.00350 0.00000 0.03265 0.03266 1.80982 A29 1.63397 0.00717 0.00000 -0.00676 -0.01047 1.62349 A30 1.83532 0.00111 0.00000 0.01365 0.01072 1.84604 A31 1.97483 -0.00009 0.00000 0.03731 0.03705 2.01188 A32 2.00247 -0.00102 0.00000 -0.06578 -0.05812 1.94435 A33 1.99960 -0.00041 0.00000 0.00154 0.00263 2.00223 A34 1.83558 0.00015 0.00000 0.00132 -0.00847 1.82711 A35 1.81625 0.00018 0.00000 0.00628 0.00903 1.82528 A36 1.96045 0.00067 0.00000 -0.01356 -0.01811 1.94234 A37 1.94940 -0.00021 0.00000 -0.03582 -0.03712 1.91228 A38 1.92060 -0.00023 0.00000 0.05227 0.06253 1.98313 A39 1.98463 -0.00041 0.00000 -0.00553 -0.00327 1.98136 A40 1.81527 0.00022 0.00000 -0.00313 -0.01240 1.80287 A41 1.82258 -0.00006 0.00000 0.01462 0.01623 1.83881 A42 2.02351 -0.00002 0.00000 0.00174 0.00174 2.02526 A43 1.87302 0.00007 0.00000 0.00577 0.00832 1.88134 A44 1.86884 0.00000 0.00000 -0.01124 -0.01087 1.85797 A45 1.90904 0.00029 0.00000 -0.02002 -0.02176 1.88728 A46 1.91815 0.00028 0.00000 0.01452 0.01497 1.93313 A47 1.86439 -0.00069 0.00000 0.01019 0.00853 1.87292 A48 1.90971 0.00007 0.00000 0.00081 -0.01665 1.89306 A49 1.90404 0.00007 0.00000 -0.02131 -0.03303 1.87100 A50 3.88409 0.00170 0.00000 -0.04303 -0.04414 3.83995 A51 2.57518 -0.00945 0.00000 0.04001 0.04024 2.61542 D1 -3.13750 0.00037 0.00000 0.00921 0.01214 -3.12536 D2 1.02516 -0.00076 0.00000 -0.01254 -0.01165 1.01351 D3 -1.03875 0.00103 0.00000 0.03562 0.04042 -0.99834 D4 0.05517 -0.00015 0.00000 0.02168 0.02253 0.07771 D5 -2.06535 -0.00128 0.00000 -0.00007 -0.00126 -2.06661 D6 2.15392 0.00051 0.00000 0.04809 0.05081 2.20473 D7 0.07186 0.00014 0.00000 0.01594 0.01577 0.08763 D8 -3.08415 -0.00059 0.00000 -0.01531 -0.01741 -3.10156 D9 -3.12503 0.00069 0.00000 0.00239 0.00445 -3.12058 D10 0.00214 -0.00004 0.00000 -0.02885 -0.02873 -0.02659 D11 2.61333 0.00295 0.00000 0.09168 0.09241 2.70574 D12 0.58496 0.00239 0.00000 0.08583 0.08618 0.67113 D13 -1.44961 0.00288 0.00000 0.06810 0.06827 -1.38134 D14 0.46353 0.00192 0.00000 0.09604 0.09644 0.55996 D15 -1.56485 0.00136 0.00000 0.09019 0.09021 -1.47464 D16 2.68377 0.00184 0.00000 0.07245 0.07231 2.75608 D17 -1.68976 0.00296 0.00000 0.13202 0.13013 -1.55963 D18 2.56506 0.00239 0.00000 0.12617 0.12390 2.68896 D19 0.53049 0.00288 0.00000 0.10843 0.10600 0.63649 D20 0.88918 0.00051 0.00000 -0.15311 -0.15444 0.73474 D21 -3.14013 0.00033 0.00000 -0.20275 -0.20264 2.94042 D22 -1.12427 -0.00001 0.00000 -0.17391 -0.16722 -1.29149 D23 3.06003 0.00091 0.00000 -0.15042 -0.15180 2.90824 D24 -0.96927 0.00073 0.00000 -0.20005 -0.20000 -1.16927 D25 1.04659 0.00039 0.00000 -0.17122 -0.16458 0.88201 D26 -1.03044 -0.00018 0.00000 -0.17983 -0.17911 -1.20955 D27 1.22344 -0.00036 0.00000 -0.22947 -0.22731 0.99613 D28 -3.04389 -0.00070 0.00000 -0.20064 -0.19189 3.04741 D29 -3.00758 -0.00078 0.00000 -0.02620 -0.02867 -3.03625 D30 0.14722 -0.00012 0.00000 0.00240 0.00166 0.14889 D31 -0.85878 0.00094 0.00000 -0.02010 -0.01987 -0.87864 D32 2.29602 0.00160 0.00000 0.00849 0.01046 2.30649 D33 1.04795 -0.00085 0.00000 -0.01076 -0.01590 1.03205 D34 -2.08044 -0.00019 0.00000 0.01783 0.01444 -2.06600 D35 0.38526 -0.00015 0.00000 0.05286 0.05383 0.43908 D36 2.28538 0.00440 0.00000 0.08258 0.08100 2.36638 D37 -2.18992 0.00931 0.00000 0.01284 0.01358 -2.17634 D38 2.49147 0.00157 0.00000 0.07625 0.07713 2.56860 D39 -1.89158 0.00612 0.00000 0.10597 0.10430 -1.78728 D40 -0.08371 0.01103 0.00000 0.03623 0.03689 -0.04682 D41 -1.56997 -0.00034 0.00000 0.07455 0.07689 -1.49308 D42 0.33016 0.00420 0.00000 0.10427 0.10406 0.43422 D43 2.13804 0.00911 0.00000 0.03453 0.03665 2.17469 D44 -1.07062 0.00011 0.00000 -0.11024 -0.10867 -1.17929 D45 3.01775 -0.00011 0.00000 -0.14598 -0.14558 2.87217 D46 0.93725 0.00048 0.00000 -0.13379 -0.14116 0.79609 D47 3.12171 -0.00091 0.00000 -0.11455 -0.11300 3.00872 D48 0.92690 -0.00113 0.00000 -0.15029 -0.14990 0.77700 D49 -1.15360 -0.00054 0.00000 -0.13810 -0.14548 -1.29909 D50 0.99408 0.00042 0.00000 -0.11965 -0.11878 0.87529 D51 -1.20074 0.00020 0.00000 -0.15539 -0.15569 -1.35643 D52 3.00195 0.00078 0.00000 -0.14320 -0.15127 2.85067 D53 0.66914 -0.00068 0.00000 -0.06643 -0.06913 0.60001 D54 -1.30947 0.00037 0.00000 -0.03688 -0.03768 -1.34714 D55 2.89509 -0.00315 0.00000 -0.09618 -0.09833 2.79676 D56 0.91649 -0.00210 0.00000 -0.06664 -0.06688 0.84960 D57 -1.32914 -0.00333 0.00000 -0.10350 -0.10483 -1.43397 D58 2.97544 -0.00228 0.00000 -0.07396 -0.07338 2.90207 D59 0.15281 -0.00057 0.00000 0.16987 0.16959 0.32240 D60 -2.08261 -0.00051 0.00000 0.23650 0.23791 -1.84470 D61 2.22915 -0.00037 0.00000 0.22354 0.22741 2.45656 D62 2.33216 -0.00012 0.00000 0.22869 0.22771 2.55987 D63 0.09674 -0.00006 0.00000 0.29532 0.29603 0.39277 D64 -1.87469 0.00007 0.00000 0.28236 0.28553 -1.58916 D65 -1.96784 -0.00001 0.00000 0.23784 0.23466 -1.73318 D66 2.07992 0.00005 0.00000 0.30448 0.30298 2.38290 D67 0.10849 0.00019 0.00000 0.29152 0.29248 0.40097 D68 -1.86002 -0.00084 0.00000 -0.25781 -0.25138 -2.11139 D69 0.14771 0.00007 0.00000 -0.27422 -0.27188 -0.12417 D70 2.25605 -0.00024 0.00000 -0.26895 -0.26858 1.98747 D71 1.77619 0.00033 0.00000 -0.19787 -0.19956 1.57663 D72 -0.32718 -0.00046 0.00000 -0.20648 -0.20282 -0.53000 D73 -2.41249 -0.00007 0.00000 -0.20524 -0.20064 -2.61312 D74 -2.35339 0.00011 0.00000 0.16081 0.16007 -2.19332 D75 1.72128 -0.00011 0.00000 0.16778 0.16645 1.88773 D76 -0.35398 -0.00020 0.00000 0.15552 0.15568 -0.19830 D77 2.43298 0.00003 0.00000 0.05325 0.05072 2.48369 D78 -1.63858 0.00019 0.00000 0.05726 0.05521 -1.58337 D79 0.43075 0.00028 0.00000 0.04710 0.04231 0.47306 Item Value Threshold Converged? Maximum Force 0.012663 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.576521 0.001800 NO RMS Displacement 0.112009 0.001200 NO Predicted change in Energy=-3.232288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.660934 0.607568 -0.031072 2 6 0 2.517756 1.101661 -1.452543 3 6 0 2.355673 -1.485077 -1.228875 4 6 0 2.514465 -0.718739 0.076684 5 1 0 2.803375 1.310350 0.771608 6 1 0 2.652931 2.192687 -1.555424 7 1 0 2.136959 -2.537811 -0.986144 8 1 0 2.540820 -1.287293 0.994095 9 6 0 1.079649 0.612049 -1.847002 10 1 0 0.607031 1.203653 -2.640141 11 1 0 0.414940 0.731002 -0.964487 12 6 0 1.236495 -0.871292 -2.185289 13 1 0 1.700411 -0.863058 -3.227380 14 1 0 0.483999 -1.618303 -2.462987 15 6 0 3.652681 -1.156585 -2.008846 16 6 0 3.564128 0.369201 -2.359732 17 6 0 5.494896 0.011286 -1.140756 18 1 0 3.865472 -1.815066 -2.866453 19 1 0 3.333124 0.564996 -3.424392 20 1 0 6.541017 -0.155457 -1.435585 21 1 0 5.338652 0.461862 -0.150477 22 8 0 4.817860 -1.270927 -1.165116 23 8 0 4.904800 0.827834 -2.172789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511691 0.000000 3 C 2.430448 2.601444 0.000000 4 C 1.338714 2.377478 1.522160 0.000000 5 H 1.076330 2.252105 3.466522 2.164160 0.000000 6 H 2.199163 1.104171 3.704179 3.340561 2.493238 7 H 3.328682 3.688942 1.102272 2.140359 4.282773 8 H 2.157752 3.419601 2.239418 1.079626 2.620340 9 C 2.407921 1.569544 2.531453 2.744132 3.211849 10 H 3.373586 2.252035 3.504096 3.836018 4.058983 11 H 2.435362 2.190302 2.957592 2.755683 3.009034 12 C 2.976022 2.463958 1.594998 2.602498 3.994736 13 H 3.647154 2.770960 2.193239 3.405928 4.683176 14 H 3.950665 3.543355 2.245873 3.373712 4.941570 15 C 2.829733 2.587895 1.548706 2.415922 3.812875 16 C 2.509030 1.566647 2.485467 2.867320 3.357052 17 C 3.101337 3.185827 3.478733 3.301222 3.548097 18 H 3.919114 3.510381 2.251677 3.418948 4.912409 19 H 3.459519 2.200232 3.158877 3.817815 4.294485 20 H 4.196416 4.215123 4.396331 4.337899 4.581513 21 H 2.684336 3.172092 3.721783 3.069438 2.828039 22 O 3.076870 3.316966 2.472305 2.674436 3.804213 23 O 3.109727 2.508329 3.569115 3.628459 3.649422 6 7 8 9 10 6 H 0.000000 7 H 4.792486 0.000000 8 H 4.315423 2.376604 0.000000 9 C 2.249144 3.432287 3.716766 0.000000 10 H 2.518036 4.367486 4.811655 1.096555 0.000000 11 H 2.737577 3.694721 3.525468 1.111225 1.751603 12 C 3.433801 2.241889 3.461618 1.529490 2.215516 13 H 3.611137 2.831697 4.325172 2.113463 2.410731 14 H 4.477898 2.399757 4.036272 2.389289 2.830186 15 C 3.524587 2.291532 3.204836 3.126459 3.904515 16 C 2.191413 3.517708 3.878052 2.548431 3.085346 17 C 3.606554 4.218713 3.869168 4.511552 5.249869 18 H 4.387612 2.654369 4.115468 3.832880 4.447619 19 H 2.570035 4.123503 4.856104 2.751094 2.907665 20 H 4.543716 5.027259 4.815182 5.530359 6.205669 21 H 3.490377 4.466231 3.492485 4.586922 5.397862 22 O 4.103155 2.970565 3.138052 4.240847 5.101992 23 O 2.704603 4.516264 4.482334 3.845059 4.339410 11 12 13 14 15 11 H 0.000000 12 C 2.175467 0.000000 13 H 3.051909 1.140719 0.000000 14 H 2.787383 1.096080 1.623068 0.000000 15 C 3.890583 2.439359 2.319986 3.234187 0.000000 16 C 3.463378 2.643317 2.396814 3.667155 1.568115 17 C 5.133714 4.472580 4.417759 5.432581 2.347607 18 H 4.691067 2.875102 2.392504 3.411137 1.101983 19 H 3.820273 2.827393 2.178051 3.715993 2.251605 20 H 6.207782 5.404852 5.209865 6.315294 3.110205 21 H 4.997798 4.769219 4.945659 5.765625 2.985868 22 O 4.840834 3.745215 3.760024 4.537344 1.443121 23 O 4.650614 4.042728 3.773511 5.060759 2.352148 16 17 18 19 20 16 C 0.000000 17 C 2.311249 0.000000 18 H 2.262432 2.994765 0.000000 19 H 1.106888 3.192938 2.501877 0.000000 20 H 3.160884 1.099589 3.458357 3.842524 0.000000 21 H 2.835195 1.099128 3.838123 3.840742 1.865011 22 O 2.385156 1.450186 2.024273 3.267933 2.070434 23 O 1.429229 1.442240 2.923405 2.026268 2.046347 21 22 23 21 H 0.000000 22 O 2.074433 0.000000 23 O 2.100454 2.329756 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487636 -0.384553 1.571959 2 6 0 0.655459 -1.237337 0.335107 3 6 0 0.824934 1.316390 -0.131009 4 6 0 0.638014 0.923036 1.327519 5 1 0 0.326867 -0.849779 2.529145 6 1 0 0.517341 -2.316747 0.522168 7 1 0 1.043757 2.395966 -0.171477 8 1 0 0.596866 1.714219 2.060956 9 6 0 2.102964 -0.868704 -0.146877 10 1 0 2.587836 -1.648907 -0.745722 11 1 0 2.750312 -0.749266 0.748387 12 6 0 1.959233 0.471992 -0.868827 13 1 0 1.515087 0.187783 -1.880360 14 1 0 2.720207 1.119297 -1.319722 15 6 0 -0.458549 0.792214 -0.821228 16 6 0 -0.370247 -0.771961 -0.753807 17 6 0 -2.322105 -0.105307 0.289121 18 1 0 -0.652104 1.199939 -1.826546 19 1 0 -0.120023 -1.242549 -1.723928 20 1 0 -3.361697 -0.023290 -0.059615 21 1 0 -2.186659 -0.277454 1.366202 22 8 0 -1.638959 1.125129 -0.060703 23 8 0 -1.716270 -1.165609 -0.478201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0285537 1.1794198 1.0890452 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4041639678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990568 0.135567 -0.004006 0.019517 Ang= 15.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.811408566558E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9978 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 -0.000857957 0.001991020 0.000466981 2 6 0.000123680 0.000807225 -0.002007475 3 6 -0.011739722 0.007390868 0.001768252 4 6 -0.005692052 -0.004583713 0.003141545 5 1 0.000908216 0.000031508 0.000023625 6 1 -0.001969549 0.000106156 0.000235131 7 1 0.005010102 -0.002007709 -0.007610425 8 1 0.000327827 0.000015782 0.000121934 9 6 -0.006478985 -0.005804385 0.005474944 10 1 0.003699913 -0.001210818 -0.002743678 11 1 -0.001632739 0.001500742 -0.001911548 12 6 0.033654875 -0.012138571 -0.017498023 13 1 -0.005633412 -0.002884938 0.002193938 14 1 -0.013755430 0.012918439 0.019223702 15 6 -0.002853747 -0.001049367 0.001535194 16 6 -0.005391817 0.002245203 -0.005601890 17 6 0.003969539 -0.001873026 0.000309912 18 1 -0.002399421 -0.000721432 -0.000883170 19 1 0.003873473 0.001190202 -0.001019849 20 1 -0.000484596 0.000190299 0.000503045 21 1 -0.000321274 0.000111855 -0.000623422 22 8 0.005573359 0.003229241 -0.002245919 23 8 0.002069719 0.000545420 0.007147196 ------------------------------------------------------------------- Cartesian Forces: Max 0.033654875 RMS 0.006679201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011775879 RMS 0.002573745 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00346 0.00413 0.00710 0.00946 0.00983 Eigenvalues --- 0.01397 0.01955 0.02223 0.02455 0.02640 Eigenvalues --- 0.03071 0.03334 0.03472 0.03563 0.03953 Eigenvalues --- 0.04016 0.04288 0.04711 0.04899 0.05193 Eigenvalues --- 0.05472 0.05615 0.05746 0.06636 0.07001 Eigenvalues --- 0.07241 0.07669 0.07800 0.08159 0.08373 Eigenvalues --- 0.08968 0.09415 0.09580 0.09779 0.10062 Eigenvalues --- 0.13741 0.15192 0.17661 0.19624 0.22092 Eigenvalues --- 0.23087 0.23408 0.24215 0.25105 0.25147 Eigenvalues --- 0.25216 0.25510 0.25728 0.25843 0.26712 Eigenvalues --- 0.27226 0.27788 0.29018 0.29439 0.29792 Eigenvalues --- 0.30182 0.31625 0.32658 0.33795 0.34154 Eigenvalues --- 0.41758 0.46421 0.64096 Eigenvectors required to have negative eigenvalues: D40 D37 D43 A51 D39 1 -0.38285 -0.35069 -0.34582 0.28398 -0.19221 D36 A29 D42 D56 D58 1 -0.16005 -0.15985 -0.15517 0.15242 0.13624 RFO step: Lambda0=2.099225409D-02 Lambda=-1.67209685D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11048572 RMS(Int)= 0.01383900 Iteration 2 RMS(Cart)= 0.01281307 RMS(Int)= 0.00322169 Iteration 3 RMS(Cart)= 0.00024808 RMS(Int)= 0.00321366 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00321366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85668 0.00027 0.00000 0.00577 0.00458 2.86126 R2 2.52980 0.00194 0.00000 0.00695 0.00437 2.53417 R3 2.03397 0.00016 0.00000 -0.00176 -0.00176 2.03220 R4 2.08658 -0.00016 0.00000 -0.00349 -0.00349 2.08309 R5 2.96601 -0.00078 0.00000 0.00702 0.00803 2.97404 R6 2.96053 0.00104 0.00000 0.01371 0.01212 2.97265 R7 2.87647 0.00104 0.00000 0.01030 0.00938 2.88585 R8 2.08299 -0.00075 0.00000 -0.00162 -0.00162 2.08138 R9 3.01411 -0.00969 0.00000 -0.00590 -0.00491 3.00920 R10 2.92663 0.00256 0.00000 0.00280 0.00413 2.93076 R11 2.04020 0.00010 0.00000 0.00100 0.00100 2.04119 R12 2.07219 -0.00026 0.00000 -0.00357 -0.00357 2.06862 R13 2.09991 -0.00038 0.00000 0.00704 0.00704 2.10695 R14 2.89032 -0.00290 0.00000 -0.02133 -0.01826 2.87206 R15 2.15565 -0.00432 0.00000 0.01332 0.01332 2.16896 R16 2.07129 -0.00423 0.00000 -0.00927 -0.00927 2.06202 R17 2.96331 0.00211 0.00000 0.03087 0.02277 2.98608 R18 2.08245 0.00066 0.00000 0.00416 0.00416 2.08661 R19 2.72710 0.00473 0.00000 -0.00766 -0.00890 2.71821 R20 2.09171 0.00038 0.00000 -0.00253 -0.00253 2.08918 R21 2.70085 0.00476 0.00000 0.02199 0.01942 2.72027 R22 2.07792 -0.00062 0.00000 0.00017 0.00017 2.07809 R23 2.07705 -0.00047 0.00000 -0.00040 -0.00040 2.07666 R24 2.74045 -0.00050 0.00000 -0.02337 -0.01662 2.72384 R25 2.72544 0.00017 0.00000 -0.01186 -0.00643 2.71901 A1 1.97050 -0.00055 0.00000 -0.02005 -0.02122 1.94928 A2 2.09482 0.00032 0.00000 0.01325 0.01365 2.10847 A3 2.21598 0.00025 0.00000 0.00834 0.00887 2.22485 A4 1.98120 0.00004 0.00000 0.04230 0.03968 2.02088 A5 1.79379 -0.00172 0.00000 -0.02461 -0.02153 1.77225 A6 1.90544 0.00148 0.00000 -0.05946 -0.05900 1.84644 A7 1.97903 0.00117 0.00000 -0.01680 -0.01477 1.96425 A8 1.90313 -0.00053 0.00000 -0.01867 -0.01526 1.88786 A9 1.89716 -0.00046 0.00000 0.07817 0.07235 1.96950 A10 1.88878 0.00039 0.00000 -0.02643 -0.02859 1.86019 A11 1.97552 -0.00117 0.00000 0.01693 0.01793 1.99345 A12 1.81091 0.00113 0.00000 0.01167 0.01260 1.82351 A13 1.93943 0.00041 0.00000 -0.00021 0.00286 1.94229 A14 2.07105 -0.00103 0.00000 0.02688 0.02974 2.10080 A15 1.77627 0.00016 0.00000 -0.02532 -0.03061 1.74565 A16 2.02769 -0.00012 0.00000 0.01937 0.01830 2.04599 A17 2.19872 -0.00008 0.00000 -0.00630 -0.00584 2.19288 A18 2.05584 0.00020 0.00000 -0.01295 -0.01242 2.04342 A19 1.99149 -0.00075 0.00000 0.01413 0.01641 2.00789 A20 1.89135 0.00056 0.00000 -0.00867 -0.00910 1.88225 A21 1.83813 -0.00010 0.00000 -0.00389 -0.00807 1.83006 A22 1.83264 0.00044 0.00000 -0.02091 -0.02124 1.81140 A23 1.99046 -0.00014 0.00000 0.03022 0.03075 2.02121 A24 1.91858 0.00004 0.00000 -0.01334 -0.01172 1.90686 A25 1.88866 0.00294 0.00000 -0.01776 -0.01997 1.86869 A26 1.83921 0.00064 0.00000 0.00714 0.00551 1.84472 A27 1.95129 0.00460 0.00000 0.04590 0.04714 1.99843 A28 1.80982 0.00103 0.00000 -0.04334 -0.04342 1.76641 A29 1.62349 0.00562 0.00000 -0.06031 -0.05941 1.56408 A30 1.84604 -0.00055 0.00000 -0.00965 -0.01284 1.83320 A31 2.01188 -0.00021 0.00000 -0.02359 -0.02398 1.98789 A32 1.94435 0.00226 0.00000 0.03260 0.03858 1.98293 A33 2.00223 0.00044 0.00000 -0.00660 -0.00560 1.99663 A34 1.82711 -0.00176 0.00000 0.01912 0.01212 1.83923 A35 1.82528 -0.00019 0.00000 -0.00523 -0.00272 1.82257 A36 1.94234 -0.00022 0.00000 0.03161 0.02584 1.96818 A37 1.91228 0.00011 0.00000 0.02685 0.02638 1.93865 A38 1.98313 0.00033 0.00000 -0.06991 -0.05910 1.92403 A39 1.98136 0.00016 0.00000 -0.00222 0.00017 1.98153 A40 1.80287 -0.00065 0.00000 0.02308 0.01517 1.81804 A41 1.83881 0.00028 0.00000 -0.01576 -0.01554 1.82327 A42 2.02526 0.00000 0.00000 -0.00268 -0.00266 2.02260 A43 1.88134 0.00113 0.00000 -0.01077 -0.00866 1.87268 A44 1.85797 0.00070 0.00000 0.00627 0.00642 1.86439 A45 1.88728 -0.00011 0.00000 0.01838 0.01647 1.90375 A46 1.93313 -0.00021 0.00000 -0.01336 -0.01339 1.91973 A47 1.87292 -0.00164 0.00000 0.00221 0.00198 1.87490 A48 1.89306 0.00289 0.00000 0.03295 0.02029 1.91335 A49 1.87100 0.00235 0.00000 0.05313 0.03983 1.91084 A50 3.83995 0.00754 0.00000 0.02814 0.02717 3.86712 A51 2.61542 -0.01092 0.00000 0.10228 0.10344 2.71886 D1 -3.12536 -0.00027 0.00000 0.00037 0.00346 -3.12190 D2 1.01351 -0.00059 0.00000 0.01393 0.01454 1.02805 D3 -0.99834 0.00017 0.00000 -0.03818 -0.03319 -1.03152 D4 0.07771 -0.00069 0.00000 -0.02513 -0.02398 0.05373 D5 -2.06661 -0.00100 0.00000 -0.01156 -0.01290 -2.07951 D6 2.20473 -0.00025 0.00000 -0.06368 -0.06063 2.14410 D7 0.08763 -0.00061 0.00000 -0.03014 -0.02992 0.05771 D8 -3.10156 -0.00065 0.00000 -0.02728 -0.02900 -3.13056 D9 -3.12058 -0.00016 0.00000 -0.00242 -0.00013 -3.12071 D10 -0.02659 -0.00020 0.00000 0.00044 0.00079 -0.02580 D11 2.70574 0.00130 0.00000 -0.11576 -0.11523 2.59051 D12 0.67113 0.00082 0.00000 -0.09233 -0.09229 0.57884 D13 -1.38134 0.00055 0.00000 -0.07067 -0.07046 -1.45179 D14 0.55996 0.00174 0.00000 -0.14185 -0.14133 0.41864 D15 -1.47464 0.00126 0.00000 -0.11842 -0.11840 -1.59303 D16 2.75608 0.00098 0.00000 -0.09677 -0.09656 2.65952 D17 -1.55963 0.00196 0.00000 -0.16276 -0.16437 -1.72400 D18 2.68896 0.00148 0.00000 -0.13933 -0.14144 2.54752 D19 0.63649 0.00121 0.00000 -0.11767 -0.11960 0.51688 D20 0.73474 0.00059 0.00000 0.16510 0.16333 0.89807 D21 2.94042 0.00071 0.00000 0.20527 0.20464 -3.13813 D22 -1.29149 0.00135 0.00000 0.15968 0.16580 -1.12569 D23 2.90824 0.00127 0.00000 0.16638 0.16548 3.07372 D24 -1.16927 0.00139 0.00000 0.20655 0.20679 -0.96248 D25 0.88201 0.00203 0.00000 0.16096 0.16795 1.04996 D26 -1.20955 0.00209 0.00000 0.18407 0.18479 -1.02476 D27 0.99613 0.00221 0.00000 0.22424 0.22610 1.22223 D28 3.04741 0.00285 0.00000 0.17865 0.18726 -3.04851 D29 -3.03625 -0.00028 0.00000 0.06471 0.06235 -2.97389 D30 0.14889 -0.00024 0.00000 0.06200 0.06141 0.21030 D31 -0.87864 -0.00027 0.00000 0.05658 0.05697 -0.82167 D32 2.30649 -0.00022 0.00000 0.05387 0.05603 2.36252 D33 1.03205 0.00005 0.00000 0.04041 0.03558 1.06763 D34 -2.06600 0.00010 0.00000 0.03770 0.03464 -2.03136 D35 0.43908 0.00086 0.00000 -0.09077 -0.09011 0.34897 D36 2.36638 0.00353 0.00000 -0.14398 -0.14457 2.22180 D37 -2.17634 0.01178 0.00000 -0.19305 -0.19355 -2.36989 D38 2.56860 0.00083 0.00000 -0.11320 -0.11246 2.45615 D39 -1.78728 0.00351 0.00000 -0.16642 -0.16692 -1.95420 D40 -0.04682 0.01175 0.00000 -0.21548 -0.21590 -0.26272 D41 -1.49308 -0.00008 0.00000 -0.09717 -0.09472 -1.58780 D42 0.43422 0.00260 0.00000 -0.15038 -0.14918 0.28504 D43 2.17469 0.01084 0.00000 -0.19945 -0.19816 1.97653 D44 -1.17929 0.00081 0.00000 0.10548 0.10593 -1.07336 D45 2.87217 0.00084 0.00000 0.13919 0.13970 3.01187 D46 0.79609 -0.00048 0.00000 0.13814 0.13165 0.92774 D47 3.00872 0.00005 0.00000 0.11438 0.11489 3.12361 D48 0.77700 0.00008 0.00000 0.14809 0.14866 0.92566 D49 -1.29909 -0.00124 0.00000 0.14704 0.14061 -1.15848 D50 0.87529 0.00001 0.00000 0.11845 0.11804 0.99333 D51 -1.35643 0.00004 0.00000 0.15216 0.15181 -1.20462 D52 2.85067 -0.00128 0.00000 0.15110 0.14375 2.99443 D53 0.60001 0.00009 0.00000 0.08914 0.08650 0.68651 D54 -1.34714 -0.00224 0.00000 0.10759 0.10603 -1.24112 D55 2.79676 -0.00104 0.00000 0.12426 0.12258 2.91934 D56 0.84960 -0.00337 0.00000 0.14271 0.14211 0.99171 D57 -1.43397 -0.00054 0.00000 0.10788 0.10688 -1.32708 D58 2.90207 -0.00287 0.00000 0.12633 0.12641 3.02847 D59 0.32240 -0.00090 0.00000 -0.17431 -0.17413 0.14827 D60 -1.84470 -0.00099 0.00000 -0.23339 -0.23158 -2.07628 D61 2.45656 -0.00102 0.00000 -0.22715 -0.22209 2.23446 D62 2.55987 -0.00131 0.00000 -0.21791 -0.21908 2.34079 D63 0.39277 -0.00140 0.00000 -0.27699 -0.27653 0.11623 D64 -1.58916 -0.00143 0.00000 -0.27076 -0.26705 -1.85620 D65 -1.73318 -0.00241 0.00000 -0.21560 -0.21763 -1.95081 D66 2.38290 -0.00250 0.00000 -0.27468 -0.27508 2.10782 D67 0.40097 -0.00253 0.00000 -0.26844 -0.26559 0.13538 D68 -2.11139 0.00148 0.00000 0.18834 0.19370 -1.91769 D69 -0.12417 0.00092 0.00000 0.20246 0.20399 0.07981 D70 1.98747 0.00051 0.00000 0.20139 0.20197 2.18944 D71 1.57663 0.00097 0.00000 0.23903 0.23536 1.81198 D72 -0.53000 0.00149 0.00000 0.22300 0.22612 -0.30388 D73 -2.61312 0.00148 0.00000 0.22186 0.22589 -2.38723 D74 -2.19332 -0.00029 0.00000 -0.07463 -0.07542 -2.26874 D75 1.88773 -0.00095 0.00000 -0.07614 -0.07703 1.81070 D76 -0.19830 0.00027 0.00000 -0.07153 -0.07125 -0.26955 D77 2.48369 -0.00056 0.00000 -0.11164 -0.11377 2.36992 D78 -1.58337 -0.00021 0.00000 -0.11938 -0.12140 -1.70477 D79 0.47306 -0.00143 0.00000 -0.10334 -0.10786 0.36520 Item Value Threshold Converged? Maximum Force 0.011776 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.572287 0.001800 NO RMS Displacement 0.114416 0.001200 NO Predicted change in Energy= 9.281303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647470 0.710327 -0.081312 2 6 0 2.451399 1.129021 -1.523115 3 6 0 2.372317 -1.450851 -1.202899 4 6 0 2.562536 -0.620064 0.064271 5 1 0 2.798309 1.444588 0.689782 6 1 0 2.527278 2.210411 -1.723009 7 1 0 2.150917 -2.478632 -0.874617 8 1 0 2.657566 -1.158674 0.995720 9 6 0 1.015632 0.559085 -1.824080 10 1 0 0.427841 1.139542 -2.542316 11 1 0 0.420139 0.619017 -0.883385 12 6 0 1.242849 -0.900589 -2.181289 13 1 0 1.743285 -0.803318 -3.209621 14 1 0 0.580237 -1.668058 -2.584518 15 6 0 3.634427 -1.154392 -2.054045 16 6 0 3.581464 0.399078 -2.338378 17 6 0 5.506076 -0.104970 -1.087039 18 1 0 3.720963 -1.781044 -2.959056 19 1 0 3.520814 0.649229 -3.413544 20 1 0 6.550438 -0.189161 -1.420977 21 1 0 5.360054 0.159021 -0.030342 22 8 0 4.869097 -1.371239 -1.348636 23 8 0 4.876963 0.876212 -1.930696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514115 0.000000 3 C 2.450380 2.600872 0.000000 4 C 1.341025 2.364623 1.527125 0.000000 5 H 1.075396 2.262043 3.485295 2.170171 0.000000 6 H 2.227076 1.102325 3.701266 3.347716 2.545880 7 H 3.323456 3.677771 1.101418 2.122549 4.272952 8 H 2.157143 3.408898 2.236216 1.080153 2.624954 9 C 2.392281 1.573795 2.503259 2.710936 3.206486 10 H 3.341784 2.265760 3.505019 3.800978 4.019780 11 H 2.369105 2.189834 2.863118 2.650139 2.968520 12 C 2.996317 2.452163 1.592399 2.619696 4.020244 13 H 3.590960 2.660764 2.200434 3.379811 4.622932 14 H 4.024451 3.528665 2.273236 3.470430 5.032837 15 C 2.888414 2.625913 1.550889 2.433458 3.870707 16 C 2.462431 1.573060 2.484670 2.801711 3.297905 17 C 3.138125 3.323244 3.412516 3.202384 3.590296 18 H 3.954836 3.484566 2.238740 3.439525 4.956815 19 H 3.445320 2.224314 3.258271 3.824212 4.241685 20 H 4.223381 4.306990 4.369910 4.277266 4.604662 21 H 2.768510 3.410212 3.590703 2.905517 2.955300 22 O 3.297674 3.482386 2.502296 2.807275 4.046257 23 O 2.901445 2.472529 3.495449 3.402251 3.392751 6 7 8 9 10 6 H 0.000000 7 H 4.780015 0.000000 8 H 4.331190 2.344599 0.000000 9 C 2.241019 3.379064 3.687535 0.000000 10 H 2.495127 4.340667 4.771915 1.094665 0.000000 11 H 2.770837 3.548393 3.420131 1.114949 1.738695 12 C 3.396778 2.241026 3.487323 1.519827 2.226368 13 H 3.450685 2.902599 4.318227 2.074933 2.439343 14 H 4.424442 2.459234 4.170477 2.393324 2.812049 15 C 3.557705 2.312026 3.202397 3.137988 3.972748 16 C 2.184242 3.531328 3.794258 2.621754 3.245799 17 C 3.826054 4.115396 3.682688 4.598726 5.427256 18 H 4.345619 2.701215 4.142272 3.752757 4.421328 19 H 2.506453 4.255148 4.843069 2.968241 3.250526 20 H 4.694144 4.989587 4.683465 5.599682 6.364672 21 H 3.885607 4.238935 3.176880 4.717154 5.621224 22 O 4.295636 2.973133 3.229870 4.336057 5.239622 23 O 2.710026 4.449900 4.198857 3.875798 4.498679 11 12 13 14 15 11 H 0.000000 12 C 2.161159 0.000000 13 H 3.030697 1.147765 0.000000 14 H 2.854855 1.091172 1.578356 0.000000 15 C 3.853189 2.408371 2.243886 3.142186 0.000000 16 C 3.487026 2.680099 2.362990 3.652533 1.580164 17 C 5.141244 4.472751 4.376259 5.380481 2.353605 18 H 4.578661 2.742475 2.220346 3.164997 1.104186 19 H 4.002099 3.018197 2.304580 3.834592 2.261458 20 H 6.206668 5.408762 5.165768 6.259734 3.136171 21 H 5.034087 4.764527 4.910695 5.719150 2.966178 22 O 4.895999 3.750266 3.681915 4.473235 1.438414 23 O 4.585444 4.052975 3.778414 5.036135 2.383792 16 17 18 19 20 16 C 0.000000 17 C 2.350329 0.000000 18 H 2.271042 3.082256 0.000000 19 H 1.105547 3.150033 2.480493 0.000000 20 H 3.162667 1.099680 3.592452 3.721807 0.000000 21 H 2.923703 1.098919 3.876575 3.881902 1.863360 22 O 2.402418 1.441392 2.019803 3.188103 2.056563 23 O 1.439507 1.438839 3.074877 2.022251 2.048256 21 22 23 21 H 0.000000 22 O 2.078613 0.000000 23 O 2.087842 2.321614 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512434 -0.884969 1.359647 2 6 0 0.781896 -1.272585 -0.078994 3 6 0 0.741552 1.303010 0.280475 4 6 0 0.536475 0.445325 1.527243 5 1 0 0.362076 -1.636811 2.113706 6 1 0 0.758712 -2.352893 -0.296981 7 1 0 0.907218 2.333677 0.631759 8 1 0 0.382884 0.964892 2.461689 9 6 0 2.203513 -0.639882 -0.314626 10 1 0 2.842460 -1.184505 -1.017068 11 1 0 2.763736 -0.690257 0.648039 12 6 0 1.930221 0.814744 -0.659949 13 1 0 1.474834 0.713324 -1.708615 14 1 0 2.575762 1.614855 -1.025675 15 6 0 -0.472958 0.968728 -0.624225 16 6 0 -0.344667 -0.576623 -0.928118 17 6 0 -2.335951 -0.171262 0.252780 18 1 0 -0.549899 1.605485 -1.523028 19 1 0 -0.231719 -0.807149 -2.003448 20 1 0 -3.369045 -0.124508 -0.121153 21 1 0 -2.220560 -0.445663 1.310613 22 8 0 -1.742184 1.123899 0.034579 23 8 0 -1.634259 -1.112568 -0.578983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0492736 1.1735016 1.0732270 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9986676963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990582 -0.134846 0.005782 -0.023011 Ang= -15.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.710164782790E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9981 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 0.000083962 -0.001199095 -0.000799609 2 6 0.001004576 -0.002017665 0.000209423 3 6 -0.011029959 0.007112264 0.002887092 4 6 -0.004810534 -0.003502003 0.003647498 5 1 0.000721375 0.000067336 -0.000161121 6 1 -0.001423232 0.000556711 0.002816807 7 1 0.005864973 -0.003949923 -0.009543629 8 1 -0.000181017 0.000169633 0.000101169 9 6 -0.007032540 -0.002729738 0.006704149 10 1 0.004855040 -0.001355138 -0.005002712 11 1 -0.002632979 0.002265460 -0.002265254 12 6 0.039180998 -0.004256010 -0.021620769 13 1 -0.005042039 -0.005000052 0.000425670 14 1 -0.018500057 0.007653760 0.022685988 15 6 -0.001457767 0.005743015 0.002635845 16 6 -0.001489943 0.000588791 -0.002839606 17 6 0.000434876 -0.000231638 0.000351675 18 1 -0.000115069 -0.000558331 0.000336204 19 1 0.000885670 0.000227507 0.000129362 20 1 0.000077297 0.000170081 0.000409714 21 1 -0.000481322 0.000092268 -0.000148521 22 8 0.000837886 0.000217136 -0.000713127 23 8 0.000249805 -0.000064368 -0.000246247 ------------------------------------------------------------------- Cartesian Forces: Max 0.039180998 RMS 0.007224114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013513659 RMS 0.002519070 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00555 0.00741 0.00971 0.01248 Eigenvalues --- 0.01368 0.01956 0.02223 0.02462 0.02651 Eigenvalues --- 0.03078 0.03364 0.03470 0.03594 0.03974 Eigenvalues --- 0.04006 0.04272 0.04712 0.04924 0.05295 Eigenvalues --- 0.05479 0.05696 0.05753 0.06659 0.06988 Eigenvalues --- 0.07242 0.07643 0.07831 0.08145 0.08371 Eigenvalues --- 0.08970 0.09380 0.09593 0.09780 0.10021 Eigenvalues --- 0.13817 0.15052 0.17903 0.19544 0.22196 Eigenvalues --- 0.23102 0.23340 0.24209 0.25102 0.25160 Eigenvalues --- 0.25220 0.25547 0.25725 0.25843 0.26729 Eigenvalues --- 0.27237 0.27782 0.29247 0.29535 0.30014 Eigenvalues --- 0.30263 0.31607 0.32769 0.33932 0.34373 Eigenvalues --- 0.41816 0.46489 0.64073 Eigenvectors required to have negative eigenvalues: D75 D76 D74 D69 D70 1 -0.30772 -0.30580 -0.29514 0.26990 0.25643 D68 D79 D78 D77 D66 1 0.23177 0.21235 0.20337 0.19332 -0.15952 RFO step: Lambda0=6.789223901D-03 Lambda=-2.33911210D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.06289434 RMS(Int)= 0.01022033 Iteration 2 RMS(Cart)= 0.01286267 RMS(Int)= 0.00189952 Iteration 3 RMS(Cart)= 0.00023145 RMS(Int)= 0.00189114 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00189114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 -0.00055 0.00000 0.00153 0.00124 2.86250 R2 2.53417 -0.00002 0.00000 0.00186 0.00167 2.53584 R3 2.03220 0.00003 0.00000 -0.00021 -0.00021 2.03199 R4 2.08309 -0.00006 0.00000 -0.00127 -0.00127 2.08182 R5 2.97404 -0.00112 0.00000 -0.00264 -0.00195 2.97209 R6 2.97265 0.00007 0.00000 0.00470 0.00467 2.97733 R7 2.88585 0.00068 0.00000 0.00979 0.00991 2.89576 R8 2.08138 -0.00034 0.00000 0.00019 0.00019 2.08157 R9 3.00920 -0.00887 0.00000 -0.06326 -0.06296 2.94624 R10 2.93076 -0.00087 0.00000 0.00272 0.00211 2.93286 R11 2.04119 -0.00001 0.00000 -0.00124 -0.00124 2.03995 R12 2.06862 -0.00004 0.00000 -0.00129 -0.00129 2.06733 R13 2.10695 -0.00038 0.00000 -0.00161 -0.00161 2.10534 R14 2.87206 -0.00187 0.00000 0.00465 0.00551 2.87757 R15 2.16896 -0.00300 0.00000 -0.03912 -0.03912 2.12984 R16 2.06202 -0.00253 0.00000 -0.00646 -0.00646 2.05555 R17 2.98608 -0.00093 0.00000 -0.01201 -0.01362 2.97246 R18 2.08661 0.00003 0.00000 -0.00399 -0.00399 2.08262 R19 2.71821 0.00054 0.00000 0.00390 0.00206 2.72027 R20 2.08918 -0.00012 0.00000 0.00071 0.00071 2.08989 R21 2.72027 0.00022 0.00000 -0.00517 -0.00370 2.71658 R22 2.07809 -0.00006 0.00000 0.00362 0.00362 2.08171 R23 2.07666 -0.00006 0.00000 0.00068 0.00068 2.07734 R24 2.72384 0.00008 0.00000 -0.00348 -0.00387 2.71997 R25 2.71901 0.00013 0.00000 -0.00400 -0.00241 2.71660 A1 1.94928 -0.00027 0.00000 -0.00039 -0.00036 1.94892 A2 2.10847 0.00002 0.00000 0.00088 0.00079 2.10926 A3 2.22485 0.00025 0.00000 0.00009 0.00001 2.22486 A4 2.02088 -0.00027 0.00000 0.00706 0.00686 2.02774 A5 1.77225 -0.00012 0.00000 -0.00584 -0.00588 1.76637 A6 1.84644 0.00079 0.00000 0.00615 0.00636 1.85280 A7 1.96425 0.00034 0.00000 0.00914 0.00963 1.97388 A8 1.88786 0.00004 0.00000 -0.00687 -0.00663 1.88123 A9 1.96950 -0.00080 0.00000 -0.00986 -0.01068 1.95882 A10 1.86019 0.00071 0.00000 0.00749 0.00683 1.86701 A11 1.99345 -0.00032 0.00000 0.02069 0.02071 2.01416 A12 1.82351 0.00045 0.00000 -0.03165 -0.03157 1.79194 A13 1.94229 0.00026 0.00000 -0.00423 -0.00356 1.93872 A14 2.10080 -0.00115 0.00000 0.00006 0.00072 2.10152 A15 1.74565 -0.00005 0.00000 0.00819 0.00723 1.75288 A16 2.04599 -0.00042 0.00000 -0.00737 -0.00757 2.03843 A17 2.19288 0.00002 0.00000 0.00509 0.00424 2.19713 A18 2.04342 0.00040 0.00000 -0.00018 -0.00091 2.04252 A19 2.00789 -0.00069 0.00000 0.00539 0.00543 2.01332 A20 1.88225 0.00095 0.00000 0.00421 0.00417 1.88642 A21 1.83006 -0.00099 0.00000 -0.02044 -0.02062 1.80943 A22 1.81140 0.00053 0.00000 0.00401 0.00395 1.81535 A23 2.02121 0.00008 0.00000 0.00938 0.00981 2.03102 A24 1.90686 0.00029 0.00000 -0.00213 -0.00251 1.90435 A25 1.86869 0.00274 0.00000 0.00450 0.00374 1.87244 A26 1.84472 0.00006 0.00000 0.03049 0.02907 1.87379 A27 1.99843 0.00286 0.00000 0.03956 0.03913 2.03756 A28 1.76641 0.00226 0.00000 0.04714 0.04610 1.81251 A29 1.56408 0.00657 0.00000 0.11074 0.10654 1.67062 A30 1.83320 0.00021 0.00000 -0.00566 -0.00613 1.82707 A31 1.98789 -0.00023 0.00000 0.02569 0.02561 2.01351 A32 1.98293 0.00009 0.00000 -0.04369 -0.04089 1.94204 A33 1.99663 0.00000 0.00000 0.00332 0.00399 2.00062 A34 1.83923 -0.00009 0.00000 0.00425 -0.00076 1.83847 A35 1.82257 0.00002 0.00000 0.01273 0.01401 1.83658 A36 1.96818 -0.00044 0.00000 -0.00214 -0.00279 1.96539 A37 1.93865 0.00044 0.00000 -0.01020 -0.01066 1.92799 A38 1.92403 -0.00009 0.00000 -0.00653 -0.00350 1.92053 A39 1.98153 0.00001 0.00000 0.00047 0.00128 1.98280 A40 1.81804 0.00032 0.00000 0.00720 0.00393 1.82197 A41 1.82327 -0.00024 0.00000 0.01329 0.01383 1.83710 A42 2.02260 0.00002 0.00000 -0.00134 -0.00148 2.02112 A43 1.87268 0.00032 0.00000 0.00489 0.00713 1.87981 A44 1.86439 0.00012 0.00000 -0.00612 -0.00448 1.85991 A45 1.90375 -0.00006 0.00000 -0.01967 -0.01817 1.88558 A46 1.91973 -0.00019 0.00000 -0.00472 -0.00265 1.91709 A47 1.87490 -0.00021 0.00000 0.03048 0.02226 1.89716 A48 1.91335 0.00004 0.00000 0.01276 -0.00271 1.91064 A49 1.91084 -0.00009 0.00000 0.01275 0.00502 1.91586 A50 3.86712 0.00560 0.00000 0.04406 0.04287 3.91000 A51 2.71886 -0.01218 0.00000 -0.22262 -0.22347 2.49540 D1 -3.12190 -0.00033 0.00000 0.01018 0.01088 -3.11102 D2 1.02805 -0.00051 0.00000 -0.00090 -0.00069 1.02736 D3 -1.03152 0.00012 0.00000 0.01017 0.01125 -1.02027 D4 0.05373 -0.00051 0.00000 -0.00656 -0.00641 0.04732 D5 -2.07951 -0.00069 0.00000 -0.01764 -0.01798 -2.09748 D6 2.14410 -0.00006 0.00000 -0.00657 -0.00604 2.13806 D7 0.05771 -0.00015 0.00000 -0.00969 -0.00982 0.04789 D8 -3.13056 -0.00022 0.00000 -0.07465 -0.07535 3.07728 D9 -3.12071 0.00004 0.00000 0.00845 0.00889 -3.11182 D10 -0.02580 -0.00003 0.00000 -0.05651 -0.05663 -0.08243 D11 2.59051 0.00244 0.00000 -0.02021 -0.02004 2.57046 D12 0.57884 0.00155 0.00000 -0.03112 -0.03099 0.54785 D13 -1.45179 0.00127 0.00000 -0.02057 -0.01997 -1.47177 D14 0.41864 0.00267 0.00000 -0.02984 -0.02968 0.38895 D15 -1.59303 0.00178 0.00000 -0.04074 -0.04063 -1.63366 D16 2.65952 0.00150 0.00000 -0.03020 -0.02961 2.62991 D17 -1.72400 0.00297 0.00000 -0.02020 -0.02006 -1.74406 D18 2.54752 0.00207 0.00000 -0.03110 -0.03100 2.51652 D19 0.51688 0.00179 0.00000 -0.02055 -0.01999 0.49690 D20 0.89807 0.00016 0.00000 -0.04645 -0.04690 0.85117 D21 -3.13813 0.00018 0.00000 -0.05621 -0.05635 3.08871 D22 -1.12569 0.00009 0.00000 -0.04989 -0.04783 -1.17352 D23 3.07372 0.00033 0.00000 -0.03826 -0.03871 3.03501 D24 -0.96248 0.00035 0.00000 -0.04803 -0.04816 -1.01064 D25 1.04996 0.00026 0.00000 -0.04170 -0.03964 1.01032 D26 -1.02476 0.00024 0.00000 -0.03848 -0.03860 -1.06335 D27 1.22223 0.00026 0.00000 -0.04825 -0.04805 1.17418 D28 -3.04851 0.00017 0.00000 -0.04193 -0.03953 -3.08804 D29 -2.97389 -0.00072 0.00000 0.01597 0.01529 -2.95861 D30 0.21030 -0.00066 0.00000 0.07508 0.07470 0.28500 D31 -0.82167 -0.00008 0.00000 0.02955 0.02976 -0.79192 D32 2.36252 -0.00001 0.00000 0.08867 0.08917 2.45169 D33 1.06763 -0.00002 0.00000 0.03017 0.02879 1.09642 D34 -2.03136 0.00004 0.00000 0.08929 0.08820 -1.94316 D35 0.34897 0.00044 0.00000 -0.04767 -0.04780 0.30117 D36 2.22180 0.00406 0.00000 0.01919 0.01834 2.24014 D37 -2.36989 0.01262 0.00000 0.17495 0.17567 -2.19423 D38 2.45615 0.00134 0.00000 -0.02613 -0.02630 2.42985 D39 -1.95420 0.00496 0.00000 0.04073 0.03984 -1.91436 D40 -0.26272 0.01351 0.00000 0.19649 0.19717 -0.06555 D41 -1.58780 0.00006 0.00000 -0.02310 -0.02274 -1.61054 D42 0.28504 0.00368 0.00000 0.04376 0.04340 0.32843 D43 1.97653 0.01224 0.00000 0.19952 0.20072 2.17725 D44 -1.07336 -0.00009 0.00000 -0.06430 -0.06336 -1.13672 D45 3.01187 -0.00009 0.00000 -0.08110 -0.08092 2.93096 D46 0.92774 -0.00002 0.00000 -0.08431 -0.08714 0.84060 D47 3.12361 -0.00067 0.00000 -0.04827 -0.04729 3.07632 D48 0.92566 -0.00068 0.00000 -0.06506 -0.06485 0.86081 D49 -1.15848 -0.00060 0.00000 -0.06827 -0.07107 -1.22955 D50 0.99333 -0.00031 0.00000 -0.04939 -0.04891 0.94442 D51 -1.20462 -0.00031 0.00000 -0.06618 -0.06647 -1.27109 D52 2.99443 -0.00024 0.00000 -0.06940 -0.07269 2.92174 D53 0.68651 -0.00049 0.00000 0.04523 0.04483 0.73134 D54 -1.24112 -0.00236 0.00000 -0.00858 -0.00827 -1.24939 D55 2.91934 -0.00216 0.00000 0.04228 0.04201 2.96135 D56 0.99171 -0.00403 0.00000 -0.01153 -0.01109 0.98062 D57 -1.32708 -0.00121 0.00000 0.05182 0.05154 -1.27554 D58 3.02847 -0.00308 0.00000 -0.00198 -0.00156 3.02691 D59 0.14827 0.00010 0.00000 0.07308 0.07275 0.22102 D60 -2.07628 -0.00013 0.00000 0.08871 0.08883 -1.98746 D61 2.23446 -0.00004 0.00000 0.06858 0.06951 2.30397 D62 2.34079 -0.00003 0.00000 0.10386 0.10367 2.44446 D63 0.11623 -0.00027 0.00000 0.11948 0.11974 0.23598 D64 -1.85620 -0.00017 0.00000 0.09936 0.10043 -1.75578 D65 -1.95081 -0.00006 0.00000 0.12354 0.12222 -1.82859 D66 2.10782 -0.00029 0.00000 0.13917 0.13829 2.24611 D67 0.13538 -0.00020 0.00000 0.11904 0.11897 0.25435 D68 -1.91769 0.00005 0.00000 -0.21343 -0.21141 -2.12910 D69 0.07981 0.00029 0.00000 -0.23955 -0.23877 -0.15896 D70 2.18944 0.00026 0.00000 -0.22777 -0.22784 1.96160 D71 1.81198 -0.00035 0.00000 0.04203 0.04164 1.85362 D72 -0.30388 0.00003 0.00000 0.04374 0.04448 -0.25941 D73 -2.38723 -0.00001 0.00000 0.03428 0.03513 -2.35209 D74 -2.26874 -0.00043 0.00000 0.26309 0.26384 -2.00489 D75 1.81070 -0.00062 0.00000 0.27412 0.27258 2.08328 D76 -0.26955 -0.00024 0.00000 0.27321 0.27332 0.00377 D77 2.36992 0.00037 0.00000 -0.17459 -0.17629 2.19363 D78 -1.70477 0.00034 0.00000 -0.18345 -0.18282 -1.88759 D79 0.36520 0.00004 0.00000 -0.19185 -0.19313 0.17208 Item Value Threshold Converged? Maximum Force 0.013514 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.400286 0.001800 NO RMS Displacement 0.069466 0.001200 NO Predicted change in Energy=-8.777649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606132 0.687898 -0.067466 2 6 0 2.443454 1.122974 -1.509262 3 6 0 2.337697 -1.452675 -1.228762 4 6 0 2.514841 -0.644705 0.061182 5 1 0 2.757032 1.411721 0.713268 6 1 0 2.535586 2.203298 -1.704320 7 1 0 2.091656 -2.484199 -0.930833 8 1 0 2.651741 -1.203070 0.974854 9 6 0 1.014260 0.555996 -1.840207 10 1 0 0.427360 1.148952 -2.547845 11 1 0 0.409279 0.575727 -0.904890 12 6 0 1.282592 -0.891359 -2.229967 13 1 0 1.783368 -0.811303 -3.236489 14 1 0 0.500796 -1.575690 -2.551976 15 6 0 3.648442 -1.150004 -2.002749 16 6 0 3.578160 0.389155 -2.319361 17 6 0 5.543109 -0.079034 -1.114802 18 1 0 3.838033 -1.790931 -2.879015 19 1 0 3.491370 0.615838 -3.398318 20 1 0 6.521727 -0.258603 -1.587636 21 1 0 5.571876 0.263889 -0.070776 22 8 0 4.802917 -1.312700 -1.158423 23 8 0 4.866641 0.893364 -1.929310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514771 0.000000 3 C 2.450044 2.593035 0.000000 4 C 1.341907 2.365603 1.532368 0.000000 5 H 1.075285 2.263039 3.485984 2.170889 0.000000 6 H 2.231750 1.101652 3.692080 3.350903 2.553500 7 H 3.327505 3.670155 1.101517 2.132351 4.280653 8 H 2.159692 3.409500 2.239833 1.079495 2.629952 9 C 2.386224 1.572763 2.481957 2.703462 3.207765 10 H 3.333452 2.268032 3.486808 3.792335 4.016376 11 H 2.353726 2.191486 2.817463 2.618423 2.971408 12 C 2.987008 2.434040 1.559081 2.613166 4.017559 13 H 3.601006 2.675902 2.179359 3.381929 4.635778 14 H 3.965988 3.484819 2.267208 3.428076 4.967600 15 C 2.865242 2.619533 1.552005 2.408359 3.838463 16 C 2.470853 1.575534 2.473963 2.804728 3.304047 17 C 3.211064 3.347877 3.489204 3.297473 3.650537 18 H 3.945501 3.508833 2.255828 3.421904 4.932549 19 H 3.447232 2.218974 3.211958 3.809293 4.251802 20 H 4.305655 4.306646 4.365857 4.350036 4.717741 21 H 2.995902 3.548843 3.840239 3.191930 3.139362 22 O 3.165192 3.409202 2.470193 2.677489 3.887331 23 O 2.935742 2.470019 3.519975 3.443643 3.420872 6 7 8 9 10 6 H 0.000000 7 H 4.771581 0.000000 8 H 4.335298 2.363606 0.000000 9 C 2.246442 3.351199 3.701382 0.000000 10 H 2.503557 4.310963 4.784275 1.093983 0.000000 11 H 2.794505 3.492021 3.424352 1.114096 1.740177 12 C 3.379822 2.208953 3.498944 1.522744 2.235025 13 H 3.464274 2.865253 4.317750 2.100151 2.481045 14 H 4.374888 2.446289 4.147764 2.305287 2.725634 15 C 3.545722 2.313582 3.140438 3.142574 3.994709 16 C 2.180906 3.520493 3.774293 2.613619 3.249159 17 C 3.821226 4.210842 3.740338 4.630329 5.452747 18 H 4.362355 2.706633 4.074945 3.815872 4.515005 19 H 2.510614 4.202131 4.810201 2.927005 3.224232 20 H 4.686565 5.001019 4.736578 5.573110 6.328074 21 H 3.955860 4.517036 3.431108 4.897762 5.777997 22 O 4.219127 2.962287 3.031576 4.279109 5.209196 23 O 2.683350 4.483908 4.211293 3.868151 4.489446 11 12 13 14 15 11 H 0.000000 12 C 2.161213 0.000000 13 H 3.041106 1.127064 0.000000 14 H 2.711063 1.087753 1.642510 0.000000 15 C 3.830877 2.390768 2.261710 3.223435 0.000000 16 C 3.475247 2.630083 2.345954 3.658538 1.572957 17 C 5.179670 4.478333 4.378747 5.452557 2.350572 18 H 4.610269 2.785815 2.304149 3.360124 1.102077 19 H 3.964602 2.918113 2.231633 3.802975 2.256209 20 H 6.206792 5.316154 5.047398 6.238291 3.036886 21 H 5.238835 4.939094 5.052778 5.937698 3.071028 22 O 4.788996 3.703839 3.699653 4.529835 1.439503 23 O 4.584583 4.015101 3.757815 5.054161 2.380074 16 17 18 19 20 16 C 0.000000 17 C 2.351848 0.000000 18 H 2.265728 2.991709 0.000000 19 H 1.105923 3.147527 2.486440 0.000000 20 H 3.101548 1.101594 3.349313 3.636795 0.000000 21 H 3.007778 1.099279 3.887763 3.940166 1.864425 22 O 2.396689 1.439346 2.029813 3.233658 2.061468 23 O 1.437550 1.437564 3.027443 2.031349 2.045257 21 22 23 21 H 0.000000 22 O 2.063954 0.000000 23 O 2.085124 2.337743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509234 -0.722070 1.448564 2 6 0 0.758525 -1.276014 0.060929 3 6 0 0.788038 1.316224 0.118021 4 6 0 0.561891 0.618719 1.463568 5 1 0 0.334326 -1.379289 2.281455 6 1 0 0.702564 -2.371377 -0.042448 7 1 0 0.993344 2.376288 0.335862 8 1 0 0.363448 1.250271 2.316253 9 6 0 2.189406 -0.699706 -0.245718 10 1 0 2.826969 -1.335058 -0.867522 11 1 0 2.744168 -0.620944 0.717218 12 6 0 1.907849 0.700123 -0.774826 13 1 0 1.463266 0.518755 -1.794495 14 1 0 2.689167 1.375742 -1.115835 15 6 0 -0.472203 0.910448 -0.691829 16 6 0 -0.348673 -0.647794 -0.867379 17 6 0 -2.385374 -0.132518 0.189753 18 1 0 -0.630167 1.467174 -1.629739 19 1 0 -0.199356 -0.964834 -1.916310 20 1 0 -3.341493 -0.022498 -0.346196 21 1 0 -2.461383 -0.384092 1.257155 22 8 0 -1.673418 1.113150 0.075088 23 8 0 -1.643709 -1.152476 -0.500325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0668192 1.1748820 1.0771365 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4646827822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998821 0.048056 0.000028 0.006934 Ang= 5.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.780709884652E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9979 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 0.001922138 -0.001528657 -0.000654537 2 6 0.000244834 -0.000242210 0.001146659 3 6 -0.001069463 0.000703362 0.009642533 4 6 -0.003308383 -0.002591325 0.002425000 5 1 0.000607393 -0.000024003 -0.000220474 6 1 -0.001797399 0.000779160 0.003369579 7 1 0.007078285 -0.004453174 -0.007743001 8 1 -0.002336155 0.000255408 0.000394425 9 6 -0.000246214 0.001327953 0.003889172 10 1 0.005089418 -0.001412686 -0.005042653 11 1 -0.003225636 0.002607637 -0.002442230 12 6 0.010824344 0.001050791 -0.016581673 13 1 -0.005056337 -0.005312953 -0.004462731 14 1 -0.011244724 0.002198862 0.016518735 15 6 -0.000998166 0.002906243 0.002493515 16 6 -0.001653275 0.003606861 -0.002666662 17 6 0.003027468 -0.000618851 0.001263835 18 1 -0.001713283 -0.000837243 -0.000300536 19 1 0.002111993 0.000565822 0.000037615 20 1 0.000449517 0.000686172 0.000927695 21 1 -0.000851049 0.000208585 -0.000360114 22 8 0.002688642 -0.000315366 -0.001223679 23 8 -0.000543948 0.000439612 -0.000410472 ------------------------------------------------------------------- Cartesian Forces: Max 0.016581673 RMS 0.004360285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009524845 RMS 0.002006738 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00509 0.00682 0.00992 0.01280 Eigenvalues --- 0.01437 0.01953 0.02226 0.02466 0.02663 Eigenvalues --- 0.03076 0.03363 0.03469 0.03615 0.03961 Eigenvalues --- 0.04023 0.04269 0.04709 0.04914 0.05252 Eigenvalues --- 0.05448 0.05735 0.06014 0.06646 0.06975 Eigenvalues --- 0.07231 0.07656 0.07844 0.08151 0.08338 Eigenvalues --- 0.08959 0.09346 0.09578 0.09723 0.10020 Eigenvalues --- 0.13713 0.14900 0.17774 0.19458 0.22117 Eigenvalues --- 0.22888 0.23292 0.24183 0.25063 0.25101 Eigenvalues --- 0.25216 0.25521 0.25704 0.25806 0.26719 Eigenvalues --- 0.27226 0.27665 0.28751 0.29441 0.29932 Eigenvalues --- 0.30122 0.31473 0.32554 0.33897 0.34261 Eigenvalues --- 0.41772 0.46503 0.64021 Eigenvectors required to have negative eigenvalues: D76 D75 D74 D69 D70 1 0.34512 0.33296 0.32913 -0.29103 -0.28039 D68 D79 D78 D77 D66 1 -0.26480 -0.25424 -0.23249 -0.22564 0.15790 RFO step: Lambda0=4.723531714D-04 Lambda=-1.98859710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.08025477 RMS(Int)= 0.02343217 Iteration 2 RMS(Cart)= 0.02918966 RMS(Int)= 0.00316475 Iteration 3 RMS(Cart)= 0.00117302 RMS(Int)= 0.00303810 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00303810 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00303810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86250 0.00019 0.00000 -0.00321 -0.00378 2.85872 R2 2.53584 0.00070 0.00000 -0.00206 -0.00296 2.53288 R3 2.03199 -0.00009 0.00000 0.00002 0.00002 2.03202 R4 2.08182 0.00002 0.00000 0.00098 0.00098 2.08280 R5 2.97209 0.00090 0.00000 -0.01021 -0.00945 2.96264 R6 2.97733 0.00098 0.00000 -0.00743 -0.00851 2.96882 R7 2.89576 0.00069 0.00000 -0.00724 -0.00742 2.88834 R8 2.08157 0.00049 0.00000 -0.00286 -0.00286 2.07871 R9 2.94624 0.00596 0.00000 0.07436 0.07531 3.02154 R10 2.93286 0.00163 0.00000 0.00318 0.00324 2.93611 R11 2.03995 -0.00009 0.00000 -0.00036 -0.00036 2.03959 R12 2.06733 -0.00023 0.00000 -0.00148 -0.00148 2.06585 R13 2.10534 -0.00025 0.00000 0.00089 0.00089 2.10623 R14 2.87757 0.00138 0.00000 0.00425 0.00653 2.88410 R15 2.12984 0.00136 0.00000 -0.01567 -0.01567 2.11417 R16 2.05555 0.00181 0.00000 0.00621 0.00621 2.06176 R17 2.97246 0.00291 0.00000 -0.00338 -0.00599 2.96646 R18 2.08262 0.00043 0.00000 -0.00295 -0.00295 2.07968 R19 2.72027 0.00293 0.00000 0.01342 0.01056 2.73083 R20 2.08989 -0.00009 0.00000 0.00070 0.00070 2.09059 R21 2.71658 0.00091 0.00000 -0.00106 0.00123 2.71780 R22 2.08171 -0.00011 0.00000 0.00166 0.00166 2.08337 R23 2.07734 -0.00030 0.00000 0.00002 0.00002 2.07736 R24 2.71997 0.00130 0.00000 -0.00815 -0.00879 2.71118 R25 2.71660 0.00148 0.00000 0.00267 0.00519 2.72179 A1 1.94892 0.00082 0.00000 0.01765 0.01731 1.96623 A2 2.10926 -0.00052 0.00000 -0.00977 -0.00961 2.09965 A3 2.22486 -0.00030 0.00000 -0.00796 -0.00778 2.21709 A4 2.02774 -0.00018 0.00000 -0.01241 -0.01317 2.01457 A5 1.76637 0.00045 0.00000 0.01728 0.01702 1.78340 A6 1.85280 -0.00023 0.00000 0.01794 0.01901 1.87181 A7 1.97388 -0.00045 0.00000 -0.00044 0.00122 1.97510 A8 1.88123 0.00038 0.00000 0.01178 0.01211 1.89334 A9 1.95882 0.00002 0.00000 -0.03572 -0.03788 1.92095 A10 1.86701 0.00118 0.00000 0.03637 0.03531 1.90233 A11 2.01416 -0.00102 0.00000 -0.02525 -0.02566 1.98850 A12 1.79194 -0.00035 0.00000 -0.01671 -0.01533 1.77662 A13 1.93872 0.00027 0.00000 -0.00522 -0.00295 1.93577 A14 2.10152 -0.00115 0.00000 -0.02361 -0.02291 2.07861 A15 1.75288 0.00082 0.00000 0.02841 0.02592 1.77880 A16 2.03843 0.00038 0.00000 0.00202 0.00192 2.04035 A17 2.19713 -0.00041 0.00000 -0.00681 -0.00683 2.19030 A18 2.04252 0.00006 0.00000 0.00436 0.00441 2.04692 A19 2.01332 -0.00059 0.00000 -0.01204 -0.01099 2.00234 A20 1.88642 -0.00070 0.00000 -0.01873 -0.01890 1.86752 A21 1.80943 0.00202 0.00000 0.04242 0.04137 1.85080 A22 1.81535 0.00082 0.00000 0.02269 0.02236 1.83771 A23 2.03102 -0.00131 0.00000 -0.01907 -0.01815 2.01288 A24 1.90435 -0.00034 0.00000 -0.01902 -0.01915 1.88520 A25 1.87244 -0.00064 0.00000 0.00231 -0.00036 1.87208 A26 1.87379 0.00058 0.00000 -0.00040 -0.00050 1.87328 A27 2.03756 -0.00231 0.00000 -0.10636 -0.10468 1.93288 A28 1.81251 0.00110 0.00000 0.03901 0.04016 1.85267 A29 1.67062 0.00436 0.00000 0.11226 0.11393 1.78455 A30 1.82707 0.00059 0.00000 0.02032 0.01992 1.84699 A31 2.01351 -0.00071 0.00000 0.01928 0.01851 2.03202 A32 1.94204 0.00062 0.00000 -0.05569 -0.05059 1.89145 A33 2.00062 0.00037 0.00000 0.00798 0.00781 2.00843 A34 1.83847 -0.00117 0.00000 -0.01996 -0.02701 1.81146 A35 1.83658 0.00027 0.00000 0.02037 0.02209 1.85867 A36 1.96539 -0.00035 0.00000 -0.01131 -0.01211 1.95328 A37 1.92799 0.00017 0.00000 -0.00356 -0.00413 1.92386 A38 1.92053 0.00023 0.00000 -0.00566 -0.00154 1.91899 A39 1.98280 0.00045 0.00000 0.00432 0.00490 1.98770 A40 1.82197 -0.00002 0.00000 0.00567 0.00105 1.82302 A41 1.83710 -0.00050 0.00000 0.01239 0.01368 1.85077 A42 2.02112 -0.00018 0.00000 -0.00176 -0.00185 2.01927 A43 1.87981 0.00115 0.00000 0.02445 0.02765 1.90746 A44 1.85991 0.00039 0.00000 0.00050 0.00274 1.86265 A45 1.88558 0.00003 0.00000 -0.02257 -0.01945 1.86613 A46 1.91709 -0.00035 0.00000 -0.00982 -0.00591 1.91118 A47 1.89716 -0.00109 0.00000 0.01129 -0.00267 1.89449 A48 1.91064 0.00120 0.00000 -0.00850 -0.03269 1.87795 A49 1.91586 0.00127 0.00000 0.00429 -0.00955 1.90630 A50 3.91000 -0.00295 0.00000 -0.10404 -0.10504 3.80496 A51 2.49540 -0.00579 0.00000 -0.13157 -0.13141 2.36398 D1 -3.11102 -0.00040 0.00000 -0.00824 -0.00707 -3.11809 D2 1.02736 -0.00006 0.00000 -0.01315 -0.01330 1.01407 D3 -1.02027 -0.00018 0.00000 0.01226 0.01409 -1.00619 D4 0.04732 -0.00043 0.00000 -0.00358 -0.00304 0.04427 D5 -2.09748 -0.00009 0.00000 -0.00849 -0.00927 -2.10676 D6 2.13806 -0.00022 0.00000 0.01692 0.01811 2.15617 D7 0.04789 0.00000 0.00000 0.01636 0.01643 0.06431 D8 3.07728 0.00027 0.00000 0.01203 0.01146 3.08874 D9 -3.11182 0.00003 0.00000 0.01132 0.01208 -3.09974 D10 -0.08243 0.00031 0.00000 0.00700 0.00711 -0.07532 D11 2.57046 0.00225 0.00000 0.06075 0.06098 2.63145 D12 0.54785 0.00205 0.00000 0.05224 0.05225 0.60011 D13 -1.47177 0.00176 0.00000 0.06149 0.06277 -1.40900 D14 0.38895 0.00242 0.00000 0.06466 0.06505 0.45400 D15 -1.63366 0.00221 0.00000 0.05615 0.05632 -1.57734 D16 2.62991 0.00193 0.00000 0.06540 0.06683 2.69674 D17 -1.74406 0.00224 0.00000 0.07662 0.07654 -1.66752 D18 2.51652 0.00203 0.00000 0.06811 0.06781 2.58432 D19 0.49690 0.00175 0.00000 0.07736 0.07832 0.57522 D20 0.85117 -0.00004 0.00000 -0.07496 -0.07506 0.77611 D21 3.08871 0.00042 0.00000 -0.08115 -0.08142 3.00729 D22 -1.17352 0.00005 0.00000 -0.07150 -0.06810 -1.24162 D23 3.03501 -0.00017 0.00000 -0.07233 -0.07212 2.96289 D24 -1.01064 0.00030 0.00000 -0.07852 -0.07848 -1.08911 D25 1.01032 -0.00007 0.00000 -0.06886 -0.06516 0.94516 D26 -1.06335 -0.00045 0.00000 -0.08864 -0.08739 -1.15074 D27 1.17418 0.00001 0.00000 -0.09483 -0.09375 1.08043 D28 -3.08804 -0.00036 0.00000 -0.08518 -0.08043 3.11471 D29 -2.95861 -0.00152 0.00000 -0.04819 -0.04919 -3.00779 D30 0.28500 -0.00173 0.00000 -0.04353 -0.04391 0.24109 D31 -0.79192 -0.00095 0.00000 -0.04405 -0.04371 -0.83563 D32 2.45169 -0.00117 0.00000 -0.03939 -0.03843 2.41326 D33 1.09642 -0.00060 0.00000 -0.03018 -0.03187 1.06456 D34 -1.94316 -0.00081 0.00000 -0.02552 -0.02659 -1.96974 D35 0.30117 0.00270 0.00000 0.08661 0.08625 0.38742 D36 2.24014 0.00393 0.00000 0.13203 0.13187 2.37202 D37 -2.19423 0.00850 0.00000 0.21818 0.21766 -1.97657 D38 2.42985 0.00373 0.00000 0.11213 0.11168 2.54154 D39 -1.91436 0.00496 0.00000 0.15754 0.15731 -1.75705 D40 -0.06555 0.00952 0.00000 0.24370 0.24310 0.17755 D41 -1.61054 0.00302 0.00000 0.09910 0.09911 -1.51142 D42 0.32843 0.00425 0.00000 0.14451 0.14474 0.47318 D43 2.17725 0.00882 0.00000 0.23067 0.23053 2.40778 D44 -1.13672 0.00099 0.00000 -0.03443 -0.03327 -1.16999 D45 2.93096 0.00053 0.00000 -0.07406 -0.07366 2.85730 D46 0.84060 0.00022 0.00000 -0.07200 -0.07669 0.76391 D47 3.07632 0.00040 0.00000 -0.05469 -0.05372 3.02260 D48 0.86081 -0.00006 0.00000 -0.09432 -0.09411 0.76670 D49 -1.22955 -0.00037 0.00000 -0.09226 -0.09714 -1.32668 D50 0.94442 0.00006 0.00000 -0.05705 -0.05704 0.88738 D51 -1.27109 -0.00039 0.00000 -0.09668 -0.09743 -1.36851 D52 2.92174 -0.00071 0.00000 -0.09462 -0.10045 2.82129 D53 0.73134 -0.00294 0.00000 -0.08618 -0.08755 0.64379 D54 -1.24939 -0.00382 0.00000 -0.10407 -0.10528 -1.35467 D55 2.96135 -0.00297 0.00000 -0.08059 -0.08104 2.88030 D56 0.98062 -0.00385 0.00000 -0.09848 -0.09878 0.88184 D57 -1.27554 -0.00300 0.00000 -0.07763 -0.07768 -1.35322 D58 3.02691 -0.00388 0.00000 -0.09552 -0.09541 2.93150 D59 0.22102 -0.00049 0.00000 0.07448 0.07424 0.29526 D60 -1.98746 -0.00080 0.00000 0.08539 0.08607 -1.90139 D61 2.30397 -0.00041 0.00000 0.06521 0.06671 2.37068 D62 2.44446 -0.00070 0.00000 0.12063 0.12043 2.56489 D63 0.23598 -0.00101 0.00000 0.13155 0.13226 0.36824 D64 -1.75578 -0.00062 0.00000 0.11137 0.11290 -1.64288 D65 -1.82859 -0.00093 0.00000 0.13685 0.13401 -1.69458 D66 2.24611 -0.00124 0.00000 0.14777 0.14584 2.39195 D67 0.25435 -0.00085 0.00000 0.12759 0.12648 0.38084 D68 -2.12910 0.00031 0.00000 -0.27685 -0.27371 -2.40281 D69 -0.15896 0.00065 0.00000 -0.28958 -0.28609 -0.44505 D70 1.96160 0.00064 0.00000 -0.28022 -0.27988 1.68172 D71 1.85362 0.00003 0.00000 0.06774 0.06673 1.92035 D72 -0.25941 0.00034 0.00000 0.08078 0.08123 -0.17818 D73 -2.35209 0.00007 0.00000 0.06767 0.06885 -2.28324 D74 -2.00489 -0.00073 0.00000 0.33157 0.33245 -1.67244 D75 2.08328 -0.00125 0.00000 0.33247 0.32976 2.41304 D76 0.00377 -0.00024 0.00000 0.35071 0.34903 0.35279 D77 2.19363 0.00091 0.00000 -0.23092 -0.23331 1.96032 D78 -1.88759 0.00072 0.00000 -0.23897 -0.23751 -2.12510 D79 0.17208 -0.00009 0.00000 -0.26526 -0.26575 -0.09367 Item Value Threshold Converged? Maximum Force 0.009525 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.535573 0.001800 NO RMS Displacement 0.098281 0.001200 NO Predicted change in Energy=-1.140776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550313 0.642185 -0.037580 2 6 0 2.446829 1.127333 -1.466705 3 6 0 2.335218 -1.476964 -1.241559 4 6 0 2.446629 -0.690264 0.064130 5 1 0 2.672624 1.345463 0.766599 6 1 0 2.549483 2.215897 -1.605515 7 1 0 2.119620 -2.530001 -1.007811 8 1 0 2.537554 -1.258006 0.977532 9 6 0 1.043462 0.579852 -1.901107 10 1 0 0.533232 1.179873 -2.659213 11 1 0 0.385466 0.620210 -1.002398 12 6 0 1.256953 -0.887057 -2.264266 13 1 0 1.724510 -0.891153 -3.280642 14 1 0 0.423849 -1.580241 -2.389961 15 6 0 3.673745 -1.117707 -1.943934 16 6 0 3.581253 0.411829 -2.284800 17 6 0 5.594423 -0.059476 -1.174859 18 1 0 3.976591 -1.764638 -2.781134 19 1 0 3.466262 0.624033 -3.364444 20 1 0 6.444913 -0.361338 -1.808097 21 1 0 5.855289 0.332435 -0.181485 22 8 0 4.734940 -1.189017 -0.965633 23 8 0 4.864911 0.941295 -1.910221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512771 0.000000 3 C 2.446758 2.616393 0.000000 4 C 1.340341 2.376365 1.528441 0.000000 5 H 1.075297 2.255263 3.480321 2.165345 0.000000 6 H 2.221484 1.102170 3.716934 3.353217 2.529772 7 H 3.345088 3.700505 1.100003 2.154212 4.298089 8 H 2.154377 3.416484 2.239027 1.079306 2.615490 9 C 2.397336 1.567763 2.516770 2.728411 3.218227 10 H 3.351222 2.255370 3.509372 3.817735 4.042352 11 H 2.370214 2.173010 2.873477 2.665186 2.981012 12 C 2.994911 2.471776 1.598931 2.622115 4.021743 13 H 3.681104 2.808273 2.207714 3.427727 4.720332 14 H 3.872302 3.503685 2.232225 3.302463 4.855987 15 C 2.827279 2.602552 1.553722 2.391828 3.796899 16 C 2.483123 1.571032 2.491685 2.831863 3.317878 17 C 3.324506 3.376542 3.554734 3.441161 3.778892 18 H 3.918438 3.525818 2.268734 3.404496 4.894841 19 H 3.450698 2.212231 3.193758 3.810793 4.268002 20 H 4.394280 4.279879 4.295949 4.427154 4.875694 21 H 3.322578 3.728438 4.097387 3.567240 3.471952 22 O 2.997862 3.294237 2.432635 2.558424 3.698292 23 O 2.992259 2.465448 3.562924 3.522517 3.483510 6 7 8 9 10 6 H 0.000000 7 H 4.802664 0.000000 8 H 4.329004 2.394624 0.000000 9 C 2.243238 3.409880 3.727814 0.000000 10 H 2.499779 4.359694 4.815234 1.093200 0.000000 11 H 2.755528 3.595991 3.475529 1.114569 1.755020 12 C 3.425334 2.241013 3.505253 1.526199 2.225299 13 H 3.624968 2.829787 4.350594 2.128568 2.468698 14 H 4.420898 2.384958 3.988934 2.299761 2.775373 15 C 3.534319 2.299175 3.137766 3.130804 3.956429 16 C 2.186467 3.524406 3.810573 2.572127 3.165519 17 C 3.825499 4.266808 3.926029 4.652679 5.418021 18 H 4.389006 2.679328 4.056485 3.856725 4.532299 19 H 2.543294 4.161141 4.822584 2.830772 3.067406 20 H 4.675206 4.904255 4.881720 5.483627 6.168282 21 H 4.062468 4.778240 3.857485 5.115857 5.931407 22 O 4.096231 2.939374 2.934135 4.198931 5.112163 23 O 2.660575 4.516731 4.311917 3.838515 4.402426 11 12 13 14 15 11 H 0.000000 12 C 2.150268 0.000000 13 H 3.044282 1.118770 0.000000 14 H 2.601690 1.091039 1.720429 0.000000 15 C 3.836616 2.448816 2.374370 3.312809 0.000000 16 C 3.449787 2.662686 2.477289 3.734783 1.569785 17 C 5.255944 4.548114 4.483551 5.524856 2.323861 18 H 4.663430 2.904089 2.466648 3.578966 1.100518 19 H 3.882084 2.893930 2.310089 3.881330 2.257113 20 H 6.191081 5.234444 4.973057 6.170697 2.875746 21 H 5.538562 5.193249 5.307097 6.167353 3.157257 22 O 4.710899 3.724785 3.809288 4.557113 1.445092 23 O 4.581775 4.060244 3.885619 5.129457 2.378971 16 17 18 19 20 16 C 0.000000 17 C 2.346689 0.000000 18 H 2.267079 2.846942 0.000000 19 H 1.106293 3.128983 2.511262 0.000000 20 H 3.004260 1.102471 3.001444 3.502218 0.000000 21 H 3.098625 1.099290 3.832153 3.990452 1.864093 22 O 2.373584 1.434694 2.049995 3.263585 2.078173 23 O 1.438200 1.440308 2.978200 2.042458 2.050290 21 22 23 21 H 0.000000 22 O 2.045699 0.000000 23 O 2.083288 2.333959 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520418 -0.460449 1.544149 2 6 0 0.705122 -1.260659 0.273707 3 6 0 0.823358 1.326233 -0.099815 4 6 0 0.628211 0.860280 1.342731 5 1 0 0.344930 -0.960638 2.479713 6 1 0 0.602464 -2.352575 0.383064 7 1 0 1.032822 2.406107 -0.102030 8 1 0 0.487423 1.622323 2.093977 9 6 0 2.136099 -0.819149 -0.190246 10 1 0 2.685927 -1.574305 -0.758150 11 1 0 2.739026 -0.647661 0.731348 12 6 0 1.956044 0.523555 -0.893105 13 1 0 1.549941 0.290884 -1.909270 14 1 0 2.800522 1.174356 -1.124794 15 6 0 -0.473679 0.806823 -0.779490 16 6 0 -0.372928 -0.759508 -0.753326 17 6 0 -2.444949 -0.057939 0.096074 18 1 0 -0.721048 1.241964 -1.759592 19 1 0 -0.195446 -1.213642 -1.746376 20 1 0 -3.253812 0.084937 -0.639297 21 1 0 -2.767598 -0.212451 1.135526 22 8 0 -1.590709 1.094708 0.090945 23 8 0 -1.680707 -1.196510 -0.344469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0673548 1.1687032 1.0693059 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9782370183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997396 0.070958 -0.002159 0.012732 Ang= 8.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.866988622591E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9977 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 0.000628186 0.001039408 -0.000224839 2 6 0.000786990 -0.003473806 -0.003089162 3 6 -0.006428614 0.012121879 -0.002912738 4 6 -0.004855344 -0.005370616 0.002756211 5 1 0.000657512 0.000242439 0.000261139 6 1 -0.001562842 0.000567660 0.002443064 7 1 0.005772698 -0.001919622 -0.006550445 8 1 -0.002188965 -0.000192692 0.000468648 9 6 -0.002107715 -0.001599276 0.006539961 10 1 0.004063137 -0.001039874 -0.004105990 11 1 -0.004169584 0.003465731 -0.003124795 12 6 0.022626707 -0.010238068 0.001226411 13 1 -0.005201101 -0.005088150 -0.000869838 14 1 -0.007515504 0.007671538 0.008590570 15 6 -0.007231959 0.000381044 0.001601581 16 6 -0.003118324 0.003119040 -0.003359379 17 6 0.005998582 -0.000756590 0.002615909 18 1 -0.003143771 -0.000198243 -0.000928614 19 1 0.002865030 0.000315861 0.000272857 20 1 0.000454450 0.000592030 0.000981943 21 1 -0.000633198 0.000695218 -0.000628051 22 8 0.005599697 -0.001390841 -0.002574141 23 8 -0.001296068 0.001055931 0.000609698 ------------------------------------------------------------------- Cartesian Forces: Max 0.022626707 RMS 0.004744914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011459717 RMS 0.002029909 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00023 0.00544 0.00660 0.00991 0.01347 Eigenvalues --- 0.01481 0.01951 0.02229 0.02466 0.02676 Eigenvalues --- 0.03072 0.03371 0.03485 0.03622 0.03976 Eigenvalues --- 0.04061 0.04286 0.04712 0.04914 0.05287 Eigenvalues --- 0.05467 0.05731 0.06101 0.06646 0.06978 Eigenvalues --- 0.07179 0.07733 0.07925 0.08277 0.08298 Eigenvalues --- 0.08934 0.09354 0.09579 0.09719 0.10089 Eigenvalues --- 0.13715 0.14789 0.17516 0.19536 0.21964 Eigenvalues --- 0.22261 0.23345 0.24171 0.24755 0.25104 Eigenvalues --- 0.25203 0.25480 0.25706 0.25786 0.26693 Eigenvalues --- 0.27133 0.27274 0.28030 0.29421 0.29941 Eigenvalues --- 0.30151 0.31070 0.32369 0.33938 0.34149 Eigenvalues --- 0.41749 0.46434 0.64076 Eigenvectors required to have negative eigenvalues: D76 D74 D75 D79 D78 1 0.36534 0.35171 0.34271 -0.31502 -0.28946 D77 D69 D70 D68 D72 1 -0.28827 -0.26686 -0.26471 -0.24489 0.13802 RFO step: Lambda0=2.269597925D-03 Lambda=-1.60069623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.09072285 RMS(Int)= 0.02822250 Iteration 2 RMS(Cart)= 0.03916245 RMS(Int)= 0.00389748 Iteration 3 RMS(Cart)= 0.00194935 RMS(Int)= 0.00352640 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00352640 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00352640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85872 0.00070 0.00000 0.00720 0.00728 2.86600 R2 2.53288 0.00236 0.00000 0.00588 0.00524 2.53811 R3 2.03202 0.00043 0.00000 0.00184 0.00184 2.03386 R4 2.08280 0.00011 0.00000 0.00352 0.00352 2.08632 R5 2.96264 -0.00163 0.00000 -0.01340 -0.01268 2.94996 R6 2.96882 -0.00029 0.00000 -0.01320 -0.01431 2.95451 R7 2.88834 0.00026 0.00000 0.00175 0.00115 2.88948 R8 2.07871 -0.00069 0.00000 0.00762 0.00762 2.08633 R9 3.02154 -0.01146 0.00000 -0.12616 -0.12540 2.89614 R10 2.93611 -0.00075 0.00000 -0.00454 -0.00453 2.93158 R11 2.03959 0.00031 0.00000 -0.00232 -0.00232 2.03727 R12 2.06585 0.00038 0.00000 0.00861 0.00861 2.07445 R13 2.10623 0.00007 0.00000 -0.00907 -0.00907 2.09716 R14 2.88410 0.00006 0.00000 0.02588 0.02827 2.91237 R15 2.11417 -0.00136 0.00000 -0.01431 -0.01431 2.09986 R16 2.06176 -0.00013 0.00000 0.02123 0.02123 2.08300 R17 2.96646 0.00051 0.00000 -0.02042 -0.02138 2.94508 R18 2.07968 -0.00004 0.00000 -0.00067 -0.00067 2.07901 R19 2.73083 0.00549 0.00000 0.01298 0.01192 2.74275 R20 2.09059 -0.00050 0.00000 -0.00221 -0.00221 2.08838 R21 2.71780 0.00241 0.00000 0.00625 0.00765 2.72546 R22 2.08337 -0.00038 0.00000 -0.00049 -0.00049 2.08288 R23 2.07736 -0.00047 0.00000 -0.00418 -0.00418 2.07317 R24 2.71118 0.00217 0.00000 -0.00972 -0.01089 2.70029 R25 2.72179 0.00274 0.00000 0.01864 0.01873 2.74051 A1 1.96623 -0.00070 0.00000 0.01011 0.01058 1.97681 A2 2.09965 0.00034 0.00000 -0.00762 -0.00787 2.09179 A3 2.21709 0.00036 0.00000 -0.00236 -0.00260 2.21449 A4 2.01457 -0.00034 0.00000 -0.01925 -0.02026 1.99430 A5 1.78340 -0.00115 0.00000 0.00764 0.00813 1.79153 A6 1.87181 0.00253 0.00000 0.03104 0.03180 1.90361 A7 1.97510 0.00074 0.00000 0.00446 0.00590 1.98100 A8 1.89334 -0.00058 0.00000 0.00487 0.00565 1.89899 A9 1.92095 -0.00115 0.00000 -0.02892 -0.03140 1.88954 A10 1.90233 -0.00009 0.00000 0.01828 0.01794 1.92027 A11 1.98850 0.00008 0.00000 -0.00295 -0.00413 1.98437 A12 1.77662 0.00282 0.00000 0.02420 0.02525 1.80187 A13 1.93577 -0.00002 0.00000 0.00712 0.00850 1.94427 A14 2.07861 -0.00164 0.00000 -0.06559 -0.06495 2.01366 A15 1.77880 -0.00104 0.00000 0.01755 0.01548 1.79428 A16 2.04035 -0.00106 0.00000 -0.02594 -0.02613 2.01422 A17 2.19030 0.00053 0.00000 0.01123 0.01128 2.20158 A18 2.04692 0.00051 0.00000 0.01374 0.01383 2.06076 A19 2.00234 -0.00070 0.00000 -0.02360 -0.02313 1.97921 A20 1.86752 0.00197 0.00000 0.04150 0.04114 1.90866 A21 1.85080 -0.00115 0.00000 -0.00223 -0.00443 1.84637 A22 1.83771 -0.00060 0.00000 -0.00868 -0.00836 1.82935 A23 2.01288 0.00027 0.00000 -0.02512 -0.02531 1.98756 A24 1.88520 0.00049 0.00000 0.02704 0.02716 1.91236 A25 1.87208 0.00247 0.00000 0.03399 0.03265 1.90472 A26 1.87328 -0.00046 0.00000 0.02184 0.01938 1.89266 A27 1.93288 0.00185 0.00000 0.04944 0.04961 1.98249 A28 1.85267 0.00140 0.00000 0.03897 0.03758 1.89024 A29 1.78455 0.00187 0.00000 0.03733 0.03519 1.81974 A30 1.84699 0.00020 0.00000 0.01148 0.01212 1.85911 A31 2.03202 -0.00106 0.00000 -0.00391 -0.00410 2.02792 A32 1.89145 0.00242 0.00000 -0.00092 0.00395 1.89540 A33 2.00843 0.00025 0.00000 -0.00321 -0.00308 2.00535 A34 1.81146 -0.00135 0.00000 -0.02367 -0.03024 1.78122 A35 1.85867 -0.00034 0.00000 0.01743 0.01809 1.87676 A36 1.95328 -0.00081 0.00000 -0.01785 -0.01827 1.93502 A37 1.92386 -0.00004 0.00000 0.00423 0.00362 1.92748 A38 1.91899 0.00092 0.00000 -0.00440 -0.00031 1.91868 A39 1.98770 0.00032 0.00000 0.00431 0.00522 1.99292 A40 1.82302 0.00034 0.00000 0.00806 0.00227 1.82529 A41 1.85077 -0.00065 0.00000 0.00687 0.00862 1.85940 A42 2.01927 -0.00032 0.00000 0.00026 -0.00010 2.01917 A43 1.90746 0.00145 0.00000 0.03176 0.03520 1.94266 A44 1.86265 0.00068 0.00000 0.00898 0.01215 1.87479 A45 1.86613 0.00109 0.00000 0.00063 0.00543 1.87157 A46 1.91118 0.00007 0.00000 -0.01520 -0.00947 1.90171 A47 1.89449 -0.00323 0.00000 -0.02892 -0.04826 1.84623 A48 1.87795 0.00260 0.00000 -0.04484 -0.06886 1.80909 A49 1.90630 0.00246 0.00000 -0.01534 -0.03705 1.86926 A50 3.80496 0.00431 0.00000 0.08343 0.08226 3.88721 A51 2.36398 -0.00541 0.00000 -0.15029 -0.15064 2.21335 D1 -3.11809 -0.00038 0.00000 -0.01650 -0.01602 -3.13411 D2 1.01407 -0.00029 0.00000 -0.01652 -0.01752 0.99655 D3 -1.00619 0.00052 0.00000 0.00027 0.00138 -1.00481 D4 0.04427 -0.00054 0.00000 -0.02312 -0.02284 0.02143 D5 -2.10676 -0.00045 0.00000 -0.02314 -0.02434 -2.13109 D6 2.15617 0.00036 0.00000 -0.00634 -0.00544 2.15074 D7 0.06431 0.00011 0.00000 0.02030 0.02007 0.08438 D8 3.08874 -0.00004 0.00000 0.01088 0.01062 3.09935 D9 -3.09974 0.00028 0.00000 0.02740 0.02741 -3.07233 D10 -0.07532 0.00013 0.00000 0.01798 0.01795 -0.05737 D11 2.63145 0.00172 0.00000 0.12199 0.12181 2.75326 D12 0.60011 0.00155 0.00000 0.11858 0.11858 0.71869 D13 -1.40900 0.00062 0.00000 0.06961 0.06952 -1.33948 D14 0.45400 0.00249 0.00000 0.13791 0.13786 0.59186 D15 -1.57734 0.00232 0.00000 0.13450 0.13463 -1.44271 D16 2.69674 0.00139 0.00000 0.08553 0.08557 2.78231 D17 -1.66752 0.00357 0.00000 0.14957 0.14916 -1.51836 D18 2.58432 0.00340 0.00000 0.14616 0.14592 2.73025 D19 0.57522 0.00247 0.00000 0.09718 0.09686 0.67208 D20 0.77611 0.00002 0.00000 -0.03695 -0.03795 0.73816 D21 3.00729 -0.00022 0.00000 -0.04176 -0.04231 2.96498 D22 -1.24162 -0.00048 0.00000 -0.03352 -0.02981 -1.27143 D23 2.96289 0.00084 0.00000 -0.03793 -0.03883 2.92406 D24 -1.08911 0.00060 0.00000 -0.04275 -0.04319 -1.13230 D25 0.94516 0.00033 0.00000 -0.03450 -0.03069 0.91447 D26 -1.15074 0.00062 0.00000 -0.04800 -0.04803 -1.19877 D27 1.08043 0.00038 0.00000 -0.05282 -0.05238 1.02805 D28 3.11471 0.00011 0.00000 -0.04457 -0.03989 3.07482 D29 -3.00779 -0.00152 0.00000 -0.08687 -0.08697 -3.09476 D30 0.24109 -0.00139 0.00000 -0.07835 -0.07842 0.16267 D31 -0.83563 -0.00155 0.00000 -0.06552 -0.06466 -0.90028 D32 2.41326 -0.00143 0.00000 -0.05700 -0.05611 2.35715 D33 1.06456 -0.00119 0.00000 -0.03326 -0.03444 1.03012 D34 -1.96974 -0.00107 0.00000 -0.02474 -0.02589 -1.99563 D35 0.38742 0.00187 0.00000 0.09748 0.09756 0.48497 D36 2.37202 0.00445 0.00000 0.16896 0.16861 2.54063 D37 -1.97657 0.00728 0.00000 0.24778 0.24820 -1.72837 D38 2.54154 0.00180 0.00000 0.12510 0.12513 2.66667 D39 -1.75705 0.00437 0.00000 0.19658 0.19618 -1.56087 D40 0.17755 0.00721 0.00000 0.27539 0.27577 0.45332 D41 -1.51142 -0.00086 0.00000 0.06112 0.06136 -1.45006 D42 0.47318 0.00171 0.00000 0.13260 0.13241 0.60559 D43 2.40778 0.00454 0.00000 0.21141 0.21200 2.61978 D44 -1.16999 0.00055 0.00000 -0.02153 -0.02029 -1.19028 D45 2.85730 0.00085 0.00000 -0.02417 -0.02354 2.83376 D46 0.76391 0.00015 0.00000 -0.04355 -0.04744 0.71647 D47 3.02260 -0.00056 0.00000 -0.02655 -0.02512 2.99748 D48 0.76670 -0.00026 0.00000 -0.02920 -0.02837 0.73833 D49 -1.32668 -0.00097 0.00000 -0.04857 -0.05227 -1.37896 D50 0.88738 0.00127 0.00000 -0.01016 -0.00978 0.87760 D51 -1.36851 0.00157 0.00000 -0.01281 -0.01303 -1.38155 D52 2.82129 0.00086 0.00000 -0.03218 -0.03693 2.78435 D53 0.64379 -0.00019 0.00000 -0.08090 -0.08182 0.56197 D54 -1.35467 -0.00147 0.00000 -0.13996 -0.14053 -1.49520 D55 2.88030 -0.00188 0.00000 -0.13265 -0.13305 2.74726 D56 0.88184 -0.00316 0.00000 -0.19171 -0.19176 0.69008 D57 -1.35322 -0.00213 0.00000 -0.14002 -0.14050 -1.49372 D58 2.93150 -0.00340 0.00000 -0.19909 -0.19921 2.73229 D59 0.29526 -0.00079 0.00000 0.03022 0.02986 0.32512 D60 -1.90139 -0.00032 0.00000 0.03588 0.03592 -1.86547 D61 2.37068 0.00010 0.00000 0.02059 0.02152 2.39220 D62 2.56489 -0.00185 0.00000 0.03227 0.03232 2.59721 D63 0.36824 -0.00137 0.00000 0.03793 0.03838 0.40662 D64 -1.64288 -0.00096 0.00000 0.02263 0.02398 -1.61890 D65 -1.69458 -0.00300 0.00000 0.03664 0.03355 -1.66103 D66 2.39195 -0.00252 0.00000 0.04230 0.03962 2.43157 D67 0.38084 -0.00211 0.00000 0.02701 0.02521 0.40605 D68 -2.40281 0.00060 0.00000 -0.23469 -0.23011 -2.63292 D69 -0.44505 0.00117 0.00000 -0.23298 -0.22874 -0.67379 D70 1.68172 0.00062 0.00000 -0.24028 -0.23911 1.44262 D71 1.92035 0.00057 0.00000 0.17144 0.16898 2.08933 D72 -0.17818 0.00086 0.00000 0.19015 0.18936 0.01118 D73 -2.28324 0.00064 0.00000 0.17808 0.17814 -2.10510 D74 -1.67244 -0.00079 0.00000 0.34871 0.35065 -1.32179 D75 2.41304 -0.00201 0.00000 0.32799 0.32384 2.73688 D76 0.35279 -0.00099 0.00000 0.36069 0.35639 0.70919 D77 1.96032 0.00031 0.00000 -0.32042 -0.32282 1.63750 D78 -2.12510 0.00039 0.00000 -0.32376 -0.32099 -2.44610 D79 -0.09367 -0.00009 0.00000 -0.34762 -0.34530 -0.43897 Item Value Threshold Converged? Maximum Force 0.011460 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.649050 0.001800 NO RMS Displacement 0.121653 0.001200 NO Predicted change in Energy=-1.063226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452251 0.616912 0.015434 2 6 0 2.429141 1.128729 -1.412030 3 6 0 2.340100 -1.464394 -1.233459 4 6 0 2.345861 -0.719197 0.101696 5 1 0 2.534042 1.312472 0.832666 6 1 0 2.523097 2.225028 -1.502528 7 1 0 2.201286 -2.546168 -1.062008 8 1 0 2.376145 -1.302251 1.007997 9 6 0 1.073977 0.573334 -1.952355 10 1 0 0.685992 1.132542 -2.813643 11 1 0 0.294320 0.680517 -1.169897 12 6 0 1.317228 -0.921577 -2.237377 13 1 0 1.742848 -1.017226 -3.259363 14 1 0 0.383832 -1.506632 -2.276057 15 6 0 3.695429 -1.060950 -1.871363 16 6 0 3.589557 0.455494 -2.214894 17 6 0 5.651106 -0.084064 -1.280998 18 1 0 4.054002 -1.698154 -2.693409 19 1 0 3.486591 0.669105 -3.294277 20 1 0 6.272052 -0.466913 -2.107272 21 1 0 6.198752 0.265286 -0.396908 22 8 0 4.713830 -1.067146 -0.837253 23 8 0 4.856632 1.009793 -1.805803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516623 0.000000 3 C 2.429845 2.600789 0.000000 4 C 1.343112 2.390216 1.529048 0.000000 5 H 1.076272 2.254646 3.466622 2.167351 0.000000 6 H 2.212525 1.104034 3.703744 3.357590 2.507192 7 H 3.350961 3.698554 1.104038 2.170928 4.311568 8 H 2.161981 3.430599 2.247602 1.078078 2.625347 9 C 2.402859 1.561053 2.504439 2.739973 3.230241 10 H 3.374792 2.236762 3.460800 3.831880 4.091850 11 H 2.462867 2.194762 2.964777 2.790155 3.070175 12 C 2.954722 2.474127 1.532569 2.563260 3.987076 13 H 3.727996 2.913547 2.158925 3.427705 4.774744 14 H 3.746829 3.446006 2.217156 3.181716 4.715390 15 C 2.814377 2.570830 1.551324 2.414765 3.780705 16 C 2.508762 1.563458 2.492053 2.879804 3.337086 17 C 3.522042 3.445154 3.587524 3.638665 4.016712 18 H 3.906785 3.503337 2.263527 3.418876 4.879278 19 H 3.467963 2.207330 3.180130 3.842041 4.284032 20 H 4.502382 4.218696 4.149549 4.512002 5.077615 21 H 3.785491 3.998246 4.310545 4.007815 4.004816 22 O 2.945823 3.220565 2.439134 2.570987 3.633551 23 O 3.041761 2.462096 3.575208 3.596099 3.528110 6 7 8 9 10 6 H 0.000000 7 H 4.802285 0.000000 8 H 4.331978 2.421327 0.000000 9 C 2.242852 3.434362 3.738603 0.000000 10 H 2.507490 4.347097 4.836298 1.097754 0.000000 11 H 2.731959 3.749621 3.606742 1.109772 1.749182 12 C 3.448949 2.191426 3.434919 1.541158 2.224848 13 H 3.769279 2.715916 4.323502 2.164611 2.436619 14 H 4.370365 2.420267 3.846570 2.215252 2.710265 15 C 3.508284 2.256854 3.176390 3.090220 3.841356 16 C 2.185418 3.502345 3.866402 2.531987 3.040985 17 C 3.894281 4.243957 4.177182 4.672580 5.336805 18 H 4.376440 2.610202 4.083179 3.819604 4.401226 19 H 2.561168 4.119832 4.860957 2.762360 2.879086 20 H 4.654775 4.689031 5.057745 5.303405 5.853314 21 H 4.309690 4.932176 4.363858 5.364479 6.081387 22 O 4.010027 2.924192 2.987473 4.145258 4.996822 23 O 2.648426 4.499884 4.406340 3.810572 4.292442 11 12 13 14 15 11 H 0.000000 12 C 2.180037 0.000000 13 H 3.057193 1.111196 0.000000 14 H 2.452596 1.102276 1.747378 0.000000 15 C 3.884882 2.410235 2.396045 3.365871 0.000000 16 C 3.464281 2.657125 2.582664 3.759036 1.558470 17 C 5.412215 4.516479 4.478749 5.545990 2.264400 18 H 4.702592 2.881140 2.474955 3.698785 1.100165 19 H 3.834542 2.890233 2.426019 3.923992 2.249753 20 H 6.158615 4.977342 4.705725 5.981691 2.654716 21 H 5.969275 5.350257 5.449180 6.362718 3.193672 22 O 4.764142 3.676744 3.833516 4.583905 1.451400 23 O 4.618169 4.055100 3.989649 5.153588 2.375009 16 17 18 19 20 16 C 0.000000 17 C 2.326643 0.000000 18 H 2.254526 2.674123 0.000000 19 H 1.105124 3.050521 2.507372 0.000000 20 H 2.838696 1.102214 2.603701 3.233931 0.000000 21 H 3.185773 1.097077 3.705262 3.989190 1.861944 22 O 2.341008 1.428932 2.068540 3.249254 2.097923 23 O 1.442249 1.450217 2.960581 2.051497 2.067597 21 22 23 21 H 0.000000 22 O 2.043104 0.000000 23 O 2.083401 2.296118 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625200 -0.327062 1.578363 2 6 0 0.691661 -1.236109 0.366190 3 6 0 0.844273 1.293408 -0.218921 4 6 0 0.764505 0.973719 1.274205 5 1 0 0.491660 -0.750452 2.558807 6 1 0 0.571498 -2.309121 0.596617 7 1 0 1.005591 2.375690 -0.365699 8 1 0 0.713767 1.797771 1.967470 9 6 0 2.082113 -0.883523 -0.249611 10 1 0 2.488971 -1.676676 -0.890265 11 1 0 2.826476 -0.767143 0.565234 12 6 0 1.891449 0.464908 -0.971104 13 1 0 1.510014 0.262033 -1.994874 14 1 0 2.841281 0.999323 -1.136119 15 6 0 -0.494844 0.739742 -0.772839 16 6 0 -0.416726 -0.812045 -0.651674 17 6 0 -2.498625 0.007634 -0.013639 18 1 0 -0.802548 1.112251 -1.761230 19 1 0 -0.276342 -1.334925 -1.615100 20 1 0 -3.075173 0.139564 -0.943727 21 1 0 -3.090697 -0.058554 0.907581 22 8 0 -1.553428 1.064192 0.165614 23 8 0 -1.713889 -1.203417 -0.157429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0813711 1.1628392 1.0654781 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1217218264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.033776 -0.014696 0.008278 Ang= 4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.929836345986E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 0.000498009 -0.001812363 -0.000625733 2 6 -0.000718223 0.000265176 0.000736860 3 6 0.008217938 -0.003999973 0.013669016 4 6 -0.000930545 -0.000534780 -0.000305706 5 1 0.000018516 -0.000072661 0.000030646 6 1 -0.001679147 0.000182501 0.001717984 7 1 0.004099286 -0.001701070 -0.002454192 8 1 -0.002171546 0.000162906 -0.000091611 9 6 0.001939158 0.001132700 -0.001550782 10 1 0.003525500 -0.001693955 -0.002206535 11 1 -0.000182828 0.001375034 -0.001244744 12 6 -0.013988458 0.003751634 -0.009907022 13 1 -0.004845373 -0.002682811 -0.002845748 14 1 0.000100381 0.001593719 0.005017895 15 6 -0.006823751 -0.004116783 0.004236961 16 6 -0.003530083 0.008822300 -0.004825421 17 6 0.007362090 0.005079562 0.005580908 18 1 -0.003137694 -0.001275827 -0.001070322 19 1 0.002297997 0.000480604 -0.000387349 20 1 0.000962433 -0.000153256 0.001551796 21 1 -0.000882485 0.001447828 -0.000455696 22 8 0.007966188 -0.006395682 -0.005820579 23 8 0.001902639 0.000145199 0.001249371 ------------------------------------------------------------------- Cartesian Forces: Max 0.013988458 RMS 0.004157773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016384080 RMS 0.002382256 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00265 0.00427 0.00672 0.00992 0.01341 Eigenvalues --- 0.01493 0.01981 0.02229 0.02479 0.02695 Eigenvalues --- 0.03068 0.03375 0.03498 0.03634 0.03983 Eigenvalues --- 0.04103 0.04286 0.04714 0.04898 0.05205 Eigenvalues --- 0.05455 0.05725 0.06259 0.06624 0.06970 Eigenvalues --- 0.07070 0.07749 0.07950 0.08253 0.08339 Eigenvalues --- 0.08879 0.09321 0.09574 0.09703 0.10107 Eigenvalues --- 0.13675 0.14487 0.17233 0.19589 0.20743 Eigenvalues --- 0.22026 0.23378 0.23976 0.24377 0.25105 Eigenvalues --- 0.25171 0.25449 0.25711 0.25712 0.26225 Eigenvalues --- 0.26751 0.27179 0.27588 0.29230 0.29837 Eigenvalues --- 0.30217 0.30387 0.32333 0.33963 0.34166 Eigenvalues --- 0.41635 0.46551 0.64124 Eigenvectors required to have negative eigenvalues: D76 D74 D79 D77 D78 1 -0.35226 -0.35179 0.34976 0.34401 0.33291 D75 D70 D69 D72 D73 1 -0.32470 0.21975 0.20759 -0.20319 -0.19572 RFO step: Lambda0=7.309025075D-03 Lambda=-1.31687279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.08216539 RMS(Int)= 0.03668092 Iteration 2 RMS(Cart)= 0.05509774 RMS(Int)= 0.00571809 Iteration 3 RMS(Cart)= 0.00384876 RMS(Int)= 0.00472137 Iteration 4 RMS(Cart)= 0.00000913 RMS(Int)= 0.00472137 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00472137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86600 0.00054 0.00000 0.00197 0.00255 2.86856 R2 2.53811 0.00007 0.00000 -0.00261 -0.00188 2.53623 R3 2.03386 -0.00002 0.00000 0.00188 0.00188 2.03574 R4 2.08632 -0.00010 0.00000 0.00212 0.00212 2.08844 R5 2.94996 0.00186 0.00000 -0.00865 -0.00767 2.94229 R6 2.95451 0.00110 0.00000 -0.01720 -0.01828 2.93623 R7 2.88948 -0.00095 0.00000 -0.02378 -0.02367 2.86581 R8 2.08633 0.00077 0.00000 -0.00439 -0.00439 2.08194 R9 2.89614 0.01638 0.00000 0.13451 0.13575 3.03188 R10 2.93158 0.00344 0.00000 -0.01196 -0.01310 2.91848 R11 2.03727 -0.00023 0.00000 -0.00022 -0.00022 2.03706 R12 2.07445 -0.00038 0.00000 -0.00152 -0.00152 2.07293 R13 2.09716 -0.00062 0.00000 0.00080 0.00080 2.09796 R14 2.91237 -0.00002 0.00000 -0.00558 -0.00319 2.90918 R15 2.09986 0.00099 0.00000 0.00234 0.00234 2.10219 R16 2.08300 -0.00111 0.00000 -0.02034 -0.02034 2.06266 R17 2.94508 0.00781 0.00000 0.03616 0.03276 2.97784 R18 2.07901 0.00052 0.00000 0.00063 0.00063 2.07964 R19 2.74275 0.00708 0.00000 0.02515 0.02739 2.77014 R20 2.08838 0.00026 0.00000 -0.00693 -0.00693 2.08146 R21 2.72546 0.00611 0.00000 0.02173 0.01987 2.74532 R22 2.08288 -0.00057 0.00000 0.00144 0.00144 2.08433 R23 2.07317 -0.00035 0.00000 -0.01028 -0.01028 2.06289 R24 2.70029 0.00537 0.00000 -0.01224 -0.01215 2.68814 R25 2.74051 0.00272 0.00000 0.00927 0.00848 2.74900 A1 1.97681 0.00168 0.00000 0.02513 0.02503 2.00185 A2 2.09179 -0.00076 0.00000 -0.01293 -0.01290 2.07889 A3 2.21449 -0.00091 0.00000 -0.01211 -0.01207 2.20242 A4 1.99430 0.00019 0.00000 -0.01964 -0.01978 1.97453 A5 1.79153 -0.00047 0.00000 0.00909 0.00803 1.79956 A6 1.90361 -0.00002 0.00000 0.01519 0.01582 1.91943 A7 1.98100 -0.00065 0.00000 -0.00225 -0.00031 1.98069 A8 1.89899 -0.00011 0.00000 0.00985 0.01002 1.90900 A9 1.88954 0.00113 0.00000 -0.01191 -0.01354 1.87600 A10 1.92027 0.00087 0.00000 0.04267 0.04215 1.96242 A11 1.98437 -0.00219 0.00000 -0.04960 -0.05097 1.93341 A12 1.80187 0.00017 0.00000 0.02559 0.02655 1.82841 A13 1.94427 0.00056 0.00000 -0.01393 -0.01152 1.93275 A14 2.01366 -0.00064 0.00000 -0.01603 -0.01611 1.99754 A15 1.79428 0.00106 0.00000 0.00858 0.00650 1.80078 A16 2.01422 0.00081 0.00000 0.00012 -0.00068 2.01354 A17 2.20158 -0.00044 0.00000 -0.00616 -0.00590 2.19567 A18 2.06076 -0.00031 0.00000 0.00885 0.00905 2.06981 A19 1.97921 -0.00017 0.00000 -0.00678 -0.00595 1.97326 A20 1.90866 -0.00256 0.00000 -0.03515 -0.03429 1.87438 A21 1.84637 0.00372 0.00000 0.04048 0.03790 1.88428 A22 1.82935 0.00138 0.00000 0.03203 0.03154 1.86090 A23 1.98756 -0.00174 0.00000 -0.01529 -0.01320 1.97436 A24 1.91236 -0.00090 0.00000 -0.01945 -0.01966 1.89270 A25 1.90472 -0.00295 0.00000 0.00400 0.00063 1.90535 A26 1.89266 0.00168 0.00000 -0.01661 -0.01595 1.87671 A27 1.98249 -0.00113 0.00000 -0.08408 -0.08278 1.89971 A28 1.89024 -0.00030 0.00000 0.01365 0.01465 1.90489 A29 1.81974 0.00028 0.00000 0.05218 0.05041 1.87016 A30 1.85911 0.00015 0.00000 0.02954 0.02967 1.88878 A31 2.02792 -0.00050 0.00000 0.00194 0.00206 2.02998 A32 1.89540 0.00294 0.00000 0.02795 0.03508 1.93048 A33 2.00535 0.00045 0.00000 -0.00386 -0.00503 2.00033 A34 1.78122 -0.00250 0.00000 -0.05554 -0.06264 1.71858 A35 1.87676 -0.00061 0.00000 -0.00593 -0.00672 1.87004 A36 1.93502 -0.00091 0.00000 -0.01381 -0.01326 1.92175 A37 1.92748 -0.00038 0.00000 0.01695 0.01663 1.94411 A38 1.91868 0.00061 0.00000 -0.05102 -0.04521 1.87347 A39 1.99292 0.00081 0.00000 -0.01026 -0.00976 1.98316 A40 1.82529 -0.00045 0.00000 0.01122 0.00040 1.82569 A41 1.85940 0.00040 0.00000 0.04598 0.04944 1.90883 A42 2.01917 -0.00037 0.00000 0.00354 0.00268 2.02184 A43 1.94266 -0.00020 0.00000 0.00475 0.00566 1.94832 A44 1.87479 0.00059 0.00000 0.02474 0.02818 1.90298 A45 1.87157 0.00244 0.00000 0.04754 0.05625 1.92782 A46 1.90171 0.00045 0.00000 -0.00832 -0.00020 1.90151 A47 1.84623 -0.00323 0.00000 -0.08201 -0.10667 1.73956 A48 1.80909 0.00545 0.00000 -0.03962 -0.06418 1.74491 A49 1.86926 0.00417 0.00000 -0.04836 -0.08129 1.78797 A50 3.88721 -0.00407 0.00000 -0.08008 -0.08215 3.80506 A51 2.21335 0.00027 0.00000 -0.01442 -0.01499 2.19835 D1 -3.13411 -0.00023 0.00000 0.00785 0.00928 -3.12483 D2 0.99655 0.00078 0.00000 0.01548 0.01532 1.01187 D3 -1.00481 -0.00026 0.00000 0.01842 0.02024 -0.98457 D4 0.02143 -0.00030 0.00000 0.00189 0.00288 0.02431 D5 -2.13109 0.00071 0.00000 0.00952 0.00892 -2.12217 D6 2.15074 -0.00033 0.00000 0.01246 0.01383 2.16457 D7 0.08438 -0.00031 0.00000 -0.00590 -0.00521 0.07917 D8 3.09935 0.00026 0.00000 0.02149 0.02148 3.12084 D9 -3.07233 -0.00023 0.00000 0.00058 0.00175 -3.07059 D10 -0.05737 0.00034 0.00000 0.02798 0.02844 -0.02892 D11 2.75326 0.00094 0.00000 0.07309 0.07403 2.82729 D12 0.71869 0.00101 0.00000 0.06041 0.06078 0.77947 D13 -1.33948 0.00133 0.00000 0.07888 0.08131 -1.25817 D14 0.59186 0.00138 0.00000 0.09232 0.09305 0.68491 D15 -1.44271 0.00145 0.00000 0.07964 0.07980 -1.36291 D16 2.78231 0.00177 0.00000 0.09811 0.10033 2.88264 D17 -1.51836 0.00115 0.00000 0.08968 0.09008 -1.42827 D18 2.73025 0.00122 0.00000 0.07701 0.07684 2.80709 D19 0.67208 0.00154 0.00000 0.09548 0.09737 0.76945 D20 0.73816 -0.00023 0.00000 -0.01045 -0.01214 0.72602 D21 2.96498 -0.00014 0.00000 -0.02147 -0.02246 2.94253 D22 -1.27143 0.00049 0.00000 0.01407 0.01991 -1.25152 D23 2.92406 -0.00007 0.00000 -0.01839 -0.01958 2.90448 D24 -1.13230 0.00001 0.00000 -0.02940 -0.02990 -1.16220 D25 0.91447 0.00064 0.00000 0.00614 0.01246 0.92693 D26 -1.19877 -0.00023 0.00000 -0.02250 -0.02231 -1.22108 D27 1.02805 -0.00014 0.00000 -0.03351 -0.03263 0.99542 D28 3.07482 0.00048 0.00000 0.00202 0.00973 3.08456 D29 -3.09476 -0.00059 0.00000 -0.01514 -0.01471 -3.10947 D30 0.16267 -0.00109 0.00000 -0.03911 -0.03827 0.12440 D31 -0.90028 -0.00081 0.00000 -0.03738 -0.03623 -0.93651 D32 2.35715 -0.00131 0.00000 -0.06135 -0.05979 2.29736 D33 1.03012 -0.00039 0.00000 -0.03374 -0.03602 0.99410 D34 -1.99563 -0.00089 0.00000 -0.05771 -0.05959 -2.05522 D35 0.48497 0.00312 0.00000 0.11872 0.11786 0.60283 D36 2.54063 0.00207 0.00000 0.12787 0.12667 2.66729 D37 -1.72837 0.00285 0.00000 0.13314 0.13285 -1.59552 D38 2.66667 0.00303 0.00000 0.12587 0.12590 2.79257 D39 -1.56087 0.00198 0.00000 0.13502 0.13471 -1.42616 D40 0.45332 0.00276 0.00000 0.14029 0.14089 0.59421 D41 -1.45006 0.00322 0.00000 0.10446 0.10450 -1.34557 D42 0.60559 0.00218 0.00000 0.11361 0.11330 0.71889 D43 2.61978 0.00296 0.00000 0.11888 0.11949 2.73926 D44 -1.19028 0.00197 0.00000 0.04206 0.04327 -1.14701 D45 2.83376 0.00161 0.00000 0.01978 0.02162 2.85538 D46 0.71647 0.00046 0.00000 0.00440 0.00091 0.71738 D47 2.99748 0.00113 0.00000 -0.01935 -0.01854 2.97893 D48 0.73833 0.00077 0.00000 -0.04164 -0.04019 0.69814 D49 -1.37896 -0.00038 0.00000 -0.05702 -0.06091 -1.43986 D50 0.87760 0.00005 0.00000 0.00086 0.00003 0.87763 D51 -1.38155 -0.00031 0.00000 -0.02142 -0.02162 -1.40316 D52 2.78435 -0.00146 0.00000 -0.03680 -0.04233 2.74202 D53 0.56197 -0.00318 0.00000 -0.12375 -0.12447 0.43750 D54 -1.49520 -0.00338 0.00000 -0.11385 -0.11403 -1.60923 D55 2.74726 -0.00179 0.00000 -0.11246 -0.11268 2.63458 D56 0.69008 -0.00199 0.00000 -0.10256 -0.10224 0.58785 D57 -1.49372 -0.00176 0.00000 -0.09485 -0.09448 -1.58820 D58 2.73229 -0.00197 0.00000 -0.08496 -0.08404 2.64825 D59 0.32512 -0.00155 0.00000 -0.03031 -0.02989 0.29523 D60 -1.86547 -0.00093 0.00000 -0.03374 -0.03383 -1.89929 D61 2.39220 -0.00154 0.00000 -0.09112 -0.08896 2.30324 D62 2.59721 -0.00174 0.00000 -0.00536 -0.00502 2.59219 D63 0.40662 -0.00112 0.00000 -0.00879 -0.00896 0.39766 D64 -1.61890 -0.00173 0.00000 -0.06617 -0.06409 -1.68299 D65 -1.66103 -0.00380 0.00000 -0.04872 -0.05200 -1.71303 D66 2.43157 -0.00319 0.00000 -0.05214 -0.05594 2.37563 D67 0.40605 -0.00379 0.00000 -0.10953 -0.11107 0.29498 D68 -2.63292 0.00318 0.00000 -0.15336 -0.14491 -2.77783 D69 -0.67379 0.00330 0.00000 -0.13510 -0.12860 -0.80239 D70 1.44262 0.00231 0.00000 -0.16983 -0.16608 1.27653 D71 2.08933 -0.00016 0.00000 0.26452 0.25957 2.34891 D72 0.01118 0.00085 0.00000 0.29995 0.29617 0.30735 D73 -2.10510 -0.00004 0.00000 0.28380 0.28234 -1.82276 D74 -1.32179 -0.00219 0.00000 0.35412 0.35768 -0.96410 D75 2.73688 -0.00336 0.00000 0.31167 0.30591 3.04280 D76 0.70919 -0.00345 0.00000 0.33873 0.33473 1.04392 D77 1.63750 0.00086 0.00000 -0.42195 -0.42226 1.21524 D78 -2.44610 0.00107 0.00000 -0.40673 -0.40007 -2.84617 D79 -0.43897 0.00246 0.00000 -0.39750 -0.38821 -0.82718 Item Value Threshold Converged? Maximum Force 0.016384 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.573489 0.001800 NO RMS Displacement 0.124787 0.001200 NO Predicted change in Energy=-1.488546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349406 0.594202 0.038311 2 6 0 2.421772 1.133909 -1.378631 3 6 0 2.371715 -1.487272 -1.191344 4 6 0 2.268717 -0.742631 0.125752 5 1 0 2.358979 1.286215 0.863860 6 1 0 2.504434 2.235189 -1.420058 7 1 0 2.267312 -2.577022 -1.067585 8 1 0 2.227213 -1.313474 1.039219 9 6 0 1.120073 0.584348 -2.032691 10 1 0 0.841289 1.118415 -2.949396 11 1 0 0.292932 0.742178 -1.309185 12 6 0 1.298541 -0.929833 -2.245702 13 1 0 1.706034 -1.109266 -3.265144 14 1 0 0.381353 -1.515050 -2.158059 15 6 0 3.721709 -1.038614 -1.792484 16 6 0 3.625241 0.498030 -2.128013 17 6 0 5.682007 -0.097464 -1.384700 18 1 0 4.124302 -1.660938 -2.605954 19 1 0 3.584899 0.712451 -3.207646 20 1 0 5.987830 -0.478526 -2.373550 21 1 0 6.493962 0.155741 -0.700385 22 8 0 4.751864 -0.968098 -0.751977 23 8 0 4.836486 1.072050 -1.567740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517974 0.000000 3 C 2.417660 2.628340 0.000000 4 C 1.342117 2.409978 1.516522 0.000000 5 H 1.077268 2.248534 3.451993 2.160825 0.000000 6 H 2.200844 1.105155 3.731841 3.363406 2.477497 7 H 3.359524 3.727145 1.101713 2.188389 4.320125 8 H 2.157771 3.445799 2.241984 1.077963 2.608926 9 C 2.408403 1.556994 2.562436 2.781929 3.227616 10 H 3.387567 2.228333 3.496078 3.867504 4.107610 11 H 2.463072 2.165694 3.050519 2.857871 3.047400 12 C 2.940019 2.504494 1.604404 2.569063 3.962925 13 H 3.772074 3.017125 2.210580 3.456763 4.818022 14 H 3.625771 3.433336 2.212883 3.061792 4.570567 15 C 2.810892 2.565339 1.544392 2.424546 3.783917 16 C 2.515942 1.553787 2.527865 2.908411 3.343046 17 C 3.689118 3.485032 3.595411 3.787909 4.244185 18 H 3.902313 3.495154 2.258948 3.427638 4.882795 19 H 3.475149 2.208119 3.221191 3.867964 4.290600 20 H 4.495103 4.038141 3.935920 4.488660 5.173364 21 H 4.232643 4.242589 4.464690 4.397985 4.563214 22 O 2.972733 3.200071 2.475418 2.643343 3.663162 23 O 2.998884 2.422898 3.573080 3.571333 3.478015 6 7 8 9 10 6 H 0.000000 7 H 4.830925 0.000000 8 H 4.326419 2.456986 0.000000 9 C 2.239877 3.498835 3.776786 0.000000 10 H 2.520339 4.385318 4.872773 1.096950 0.000000 11 H 2.670602 3.869578 3.671804 1.110195 1.769899 12 C 3.486148 2.244930 3.435159 1.539470 2.213501 13 H 3.902199 2.701593 4.340606 2.174998 2.410403 14 H 4.372232 2.423584 3.697353 2.229102 2.787992 15 C 3.512584 2.237733 3.213659 3.075746 3.779953 16 C 2.185206 3.524830 3.907350 2.508466 2.968154 17 C 3.942016 4.231891 4.392000 4.657896 5.230601 18 H 4.382935 2.579573 4.123950 3.794117 4.315198 19 H 2.584880 4.139629 4.897300 2.733550 2.785480 20 H 4.517460 4.466708 5.146491 4.994091 5.419290 21 H 4.556135 5.046523 4.836317 5.553145 6.159343 22 O 3.969675 2.976784 3.114728 4.152134 4.947200 23 O 2.610205 4.490717 4.392638 3.777004 4.227615 11 12 13 14 15 11 H 0.000000 12 C 2.164240 0.000000 13 H 3.041459 1.112433 0.000000 14 H 2.413190 1.091510 1.773436 0.000000 15 C 3.893752 2.467586 2.497331 3.393908 0.000000 16 C 3.440112 2.732431 2.749514 3.817880 1.575805 17 C 5.454615 4.544109 4.513111 5.541170 2.212424 18 H 4.704888 2.940955 2.566494 3.772473 1.100501 19 H 3.800274 2.974872 2.617650 4.040557 2.255578 20 H 5.920714 4.712690 4.418885 5.705559 2.405544 21 H 6.258379 5.528008 5.576960 6.502334 3.210070 22 O 4.808076 3.762727 3.951330 4.623590 1.465894 23 O 4.562844 4.121192 4.176009 5.185535 2.397528 16 17 18 19 20 16 C 0.000000 17 C 2.266586 0.000000 18 H 2.266856 2.522371 0.000000 19 H 1.101459 2.894297 2.507182 0.000000 20 H 2.568224 1.102978 2.219200 2.808598 0.000000 21 H 3.222552 1.091637 3.542147 3.880584 1.859555 22 O 2.304839 1.422500 2.076317 3.196304 2.096853 23 O 1.452762 1.454707 3.009040 2.094057 2.092656 21 22 23 21 H 0.000000 22 O 2.073784 0.000000 23 O 2.083063 2.198826 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719283 -0.346226 1.556779 2 6 0 0.681484 -1.246329 0.335046 3 6 0 0.830500 1.325486 -0.186233 4 6 0 0.850674 0.961681 1.285868 5 1 0 0.648764 -0.788960 2.536329 6 1 0 0.555862 -2.315053 0.586869 7 1 0 0.974084 2.404735 -0.354684 8 1 0 0.878958 1.756629 2.013372 9 6 0 2.029427 -0.931066 -0.377617 10 1 0 2.322536 -1.700592 -1.102334 11 1 0 2.820031 -0.911022 0.401535 12 6 0 1.921241 0.473725 -0.997960 13 1 0 1.562259 0.382617 -2.046930 14 1 0 2.857233 1.034570 -1.025620 15 6 0 -0.511619 0.769654 -0.710555 16 6 0 -0.464388 -0.802597 -0.615918 17 6 0 -2.523206 0.029703 -0.162097 18 1 0 -0.855910 1.160286 -1.680077 19 1 0 -0.389865 -1.301730 -1.594961 20 1 0 -2.773709 0.138021 -1.230777 21 1 0 -3.371362 -0.006081 0.524213 22 8 0 -1.584371 1.012102 0.258603 23 8 0 -1.719286 -1.169302 0.017546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824300 1.1492229 1.0527313 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4515141055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.008326 -0.008687 0.004358 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.856261919718E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 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 0.002124283 0.000262490 0.000427209 2 6 -0.002335333 -0.002551873 -0.000623533 3 6 -0.008131082 0.011336696 -0.010106253 4 6 -0.000539036 -0.001070019 -0.000258940 5 1 -0.000157374 0.000242767 0.000212305 6 1 -0.001520857 0.000214769 0.000462141 7 1 0.001945406 0.000270819 -0.001506338 8 1 -0.001561142 -0.000235082 0.000086775 9 6 -0.001964770 -0.002999820 0.003186835 10 1 0.002234841 -0.001118439 -0.001249000 11 1 -0.002673012 0.002399763 -0.003034416 12 6 0.018573408 -0.007942742 0.008624138 13 1 -0.004691311 -0.001890416 0.002270258 14 1 -0.003910936 0.002686408 0.001423583 15 6 -0.008982117 0.004015757 0.007823079 16 6 -0.012046327 0.008553379 0.000140995 17 6 0.010477873 0.015338684 0.010946150 18 1 -0.005221187 -0.002055493 -0.001316339 19 1 0.003482054 0.001357860 -0.000062311 20 1 0.006288658 0.000583117 0.001389310 21 1 -0.002061666 0.000635325 0.002247631 22 8 0.005606656 -0.028189176 -0.005757753 23 8 0.005062969 0.000155225 -0.015325524 ------------------------------------------------------------------- Cartesian Forces: Max 0.028189176 RMS 0.006568481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014978635 RMS 0.003165707 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00659 0.00991 0.01200 0.01434 Eigenvalues --- 0.01668 0.01991 0.02231 0.02488 0.02704 Eigenvalues --- 0.03068 0.03380 0.03523 0.03639 0.03986 Eigenvalues --- 0.04138 0.04304 0.04721 0.04913 0.05272 Eigenvalues --- 0.05483 0.05693 0.06364 0.06649 0.06863 Eigenvalues --- 0.07004 0.07765 0.08013 0.08239 0.08457 Eigenvalues --- 0.08754 0.09204 0.09590 0.09728 0.10096 Eigenvalues --- 0.13362 0.14271 0.16532 0.19157 0.19995 Eigenvalues --- 0.21863 0.23224 0.23570 0.24320 0.24892 Eigenvalues --- 0.25108 0.25218 0.25496 0.25736 0.25872 Eigenvalues --- 0.26737 0.26897 0.27173 0.28995 0.29412 Eigenvalues --- 0.30231 0.30383 0.32485 0.34140 0.34289 Eigenvalues --- 0.41805 0.46636 0.64209 Eigenvectors required to have negative eigenvalues: D40 D37 D39 D55 D57 1 0.23615 0.21636 0.20074 -0.19430 -0.19217 D56 D58 D36 D43 D14 1 -0.19058 -0.18845 0.18095 0.17930 0.17796 RFO step: Lambda0=1.292394923D-02 Lambda=-1.89077758D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11115970 RMS(Int)= 0.01448739 Iteration 2 RMS(Cart)= 0.01704006 RMS(Int)= 0.00288690 Iteration 3 RMS(Cart)= 0.00040617 RMS(Int)= 0.00287183 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00287183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86856 0.00013 0.00000 -0.01063 -0.00979 2.85876 R2 2.53623 0.00062 0.00000 -0.00364 -0.00343 2.53281 R3 2.03574 0.00032 0.00000 -0.00247 -0.00247 2.03328 R4 2.08844 0.00008 0.00000 -0.00447 -0.00447 2.08397 R5 2.94229 -0.00034 0.00000 0.01915 0.01982 2.96211 R6 2.93623 0.00097 0.00000 0.02219 0.02108 2.95731 R7 2.86581 0.00003 0.00000 0.02324 0.02268 2.88849 R8 2.08194 -0.00062 0.00000 -0.00167 -0.00167 2.08027 R9 3.03188 -0.01375 0.00000 -0.03889 -0.03842 2.99347 R10 2.91848 -0.00144 0.00000 0.00810 0.00815 2.92663 R11 2.03706 0.00026 0.00000 0.00112 0.00112 2.03818 R12 2.07293 -0.00007 0.00000 -0.00800 -0.00800 2.06493 R13 2.09796 0.00036 0.00000 0.00766 0.00766 2.10562 R14 2.90918 -0.00029 0.00000 -0.00698 -0.00545 2.90372 R15 2.10219 -0.00349 0.00000 -0.00248 -0.00248 2.09971 R16 2.06266 0.00196 0.00000 -0.00264 -0.00264 2.06002 R17 2.97784 0.00575 0.00000 0.01078 0.00651 2.98435 R18 2.07964 0.00023 0.00000 -0.00710 -0.00710 2.07254 R19 2.77014 0.00768 0.00000 -0.00968 -0.00834 2.76180 R20 2.08146 0.00020 0.00000 0.00444 0.00444 2.08590 R21 2.74532 0.00746 0.00000 -0.00424 -0.00663 2.73870 R22 2.08433 0.00030 0.00000 -0.00389 -0.00389 2.08044 R23 2.06289 0.00002 0.00000 0.00403 0.00403 2.06693 R24 2.68814 0.01498 0.00000 0.01732 0.01984 2.70798 R25 2.74900 0.00538 0.00000 0.00668 0.00765 2.75665 A1 2.00185 -0.00085 0.00000 -0.02754 -0.02815 1.97370 A2 2.07889 0.00038 0.00000 0.01676 0.01704 2.09594 A3 2.20242 0.00046 0.00000 0.01072 0.01101 2.21343 A4 1.97453 0.00003 0.00000 0.03448 0.03399 2.00852 A5 1.79956 -0.00108 0.00000 -0.03116 -0.03209 1.76746 A6 1.91943 0.00102 0.00000 -0.00805 -0.00684 1.91259 A7 1.98069 0.00105 0.00000 0.00005 0.00288 1.98357 A8 1.90900 -0.00068 0.00000 -0.01853 -0.01799 1.89102 A9 1.87600 -0.00032 0.00000 0.02287 0.01986 1.89587 A10 1.96242 0.00043 0.00000 -0.04061 -0.04019 1.92223 A11 1.93341 -0.00001 0.00000 0.04511 0.04276 1.97617 A12 1.82841 0.00089 0.00000 -0.04171 -0.03993 1.78848 A13 1.93275 -0.00129 0.00000 -0.00424 -0.00152 1.93123 A14 1.99754 -0.00131 0.00000 0.05221 0.05204 2.04959 A15 1.80078 0.00146 0.00000 -0.00704 -0.00926 1.79153 A16 2.01354 0.00017 0.00000 0.02002 0.01810 2.03163 A17 2.19567 0.00009 0.00000 -0.00572 -0.00489 2.19078 A18 2.06981 -0.00018 0.00000 -0.01738 -0.01680 2.05301 A19 1.97326 0.00012 0.00000 0.02668 0.02971 2.00297 A20 1.87438 0.00149 0.00000 -0.01198 -0.01185 1.86252 A21 1.88428 -0.00129 0.00000 -0.01943 -0.02665 1.85762 A22 1.86090 -0.00091 0.00000 -0.01685 -0.01739 1.84351 A23 1.97436 0.00046 0.00000 0.03617 0.03877 2.01313 A24 1.89270 0.00025 0.00000 -0.01857 -0.01761 1.87509 A25 1.90535 0.00301 0.00000 -0.02915 -0.03542 1.86993 A26 1.87671 -0.00063 0.00000 0.03975 0.03972 1.91643 A27 1.89971 0.00071 0.00000 0.03129 0.03422 1.93393 A28 1.90489 0.00032 0.00000 -0.03245 -0.03050 1.87439 A29 1.87016 0.00026 0.00000 -0.05419 -0.05508 1.81508 A30 1.88878 -0.00093 0.00000 -0.03299 -0.03435 1.85444 A31 2.02998 -0.00067 0.00000 0.02704 0.02781 2.05779 A32 1.93048 0.00127 0.00000 -0.03750 -0.03292 1.89756 A33 2.00033 -0.00019 0.00000 0.00993 0.01014 2.01047 A34 1.71858 0.00216 0.00000 0.01825 0.01328 1.73186 A35 1.87004 -0.00107 0.00000 0.01201 0.01175 1.88179 A36 1.92175 -0.00146 0.00000 0.00795 0.00750 1.92925 A37 1.94411 0.00113 0.00000 -0.02860 -0.02885 1.91525 A38 1.87347 0.00149 0.00000 0.04754 0.05190 1.92537 A39 1.98316 -0.00031 0.00000 0.00578 0.00647 1.98963 A40 1.82569 -0.00053 0.00000 -0.00161 -0.00896 1.81673 A41 1.90883 -0.00031 0.00000 -0.02682 -0.02421 1.88462 A42 2.02184 -0.00169 0.00000 -0.00071 -0.00116 2.02069 A43 1.94832 -0.00083 0.00000 0.00250 0.00368 1.95200 A44 1.90298 -0.00239 0.00000 -0.02452 -0.02250 1.88048 A45 1.92782 0.00248 0.00000 -0.04054 -0.03737 1.89045 A46 1.90151 0.00418 0.00000 0.00546 0.00853 1.91004 A47 1.73956 -0.00166 0.00000 0.06787 0.05706 1.79662 A48 1.74491 0.00606 0.00000 0.04384 0.03357 1.77847 A49 1.78797 0.00780 0.00000 0.08751 0.06715 1.85512 A50 3.80506 0.00372 0.00000 0.00214 -0.00120 3.80386 A51 2.19835 -0.00200 0.00000 0.05856 0.05921 2.25757 D1 -3.12483 -0.00068 0.00000 -0.00515 -0.00531 -3.13013 D2 1.01187 -0.00127 0.00000 -0.00376 -0.00584 1.00603 D3 -0.98457 -0.00078 0.00000 -0.01081 -0.00982 -0.99439 D4 0.02431 0.00007 0.00000 0.00260 0.00303 0.02734 D5 -2.12217 -0.00052 0.00000 0.00399 0.00250 -2.11967 D6 2.16457 -0.00004 0.00000 -0.00306 -0.00148 2.16309 D7 0.07917 -0.00005 0.00000 0.00465 0.00532 0.08449 D8 3.12084 0.00094 0.00000 -0.03310 -0.03206 3.08878 D9 -3.07059 -0.00086 0.00000 -0.00373 -0.00368 -3.07427 D10 -0.02892 0.00013 0.00000 -0.04148 -0.04106 -0.06998 D11 2.82729 0.00135 0.00000 -0.19181 -0.19109 2.63620 D12 0.77947 0.00145 0.00000 -0.17871 -0.17883 0.60063 D13 -1.25817 0.00105 0.00000 -0.14075 -0.13965 -1.39782 D14 0.68491 0.00144 0.00000 -0.21327 -0.21280 0.47211 D15 -1.36291 0.00155 0.00000 -0.20017 -0.20054 -1.56345 D16 2.88264 0.00114 0.00000 -0.16221 -0.16136 2.72128 D17 -1.42827 0.00186 0.00000 -0.20592 -0.20585 -1.63413 D18 2.80709 0.00196 0.00000 -0.19282 -0.19359 2.61349 D19 0.76945 0.00156 0.00000 -0.15486 -0.15441 0.61504 D20 0.72602 0.00091 0.00000 -0.01539 -0.01667 0.70936 D21 2.94253 0.00024 0.00000 -0.02327 -0.02410 2.91842 D22 -1.25152 0.00146 0.00000 -0.04281 -0.03889 -1.29041 D23 2.90448 0.00118 0.00000 0.00994 0.00918 2.91366 D24 -1.16220 0.00051 0.00000 0.00206 0.00175 -1.16046 D25 0.92693 0.00173 0.00000 -0.01747 -0.01304 0.91389 D26 -1.22108 0.00184 0.00000 0.01312 0.01404 -1.20704 D27 0.99542 0.00118 0.00000 0.00524 0.00661 1.00203 D28 3.08456 0.00240 0.00000 -0.01430 -0.00818 3.07638 D29 -3.10947 0.00060 0.00000 0.05189 0.05364 -3.05583 D30 0.12440 -0.00033 0.00000 0.08624 0.08744 0.21184 D31 -0.93651 -0.00078 0.00000 0.05047 0.05327 -0.88325 D32 2.29736 -0.00171 0.00000 0.08481 0.08706 2.38442 D33 0.99410 0.00134 0.00000 0.04047 0.03924 1.03333 D34 -2.05522 0.00042 0.00000 0.07481 0.07303 -1.98219 D35 0.60283 0.00060 0.00000 -0.17113 -0.17045 0.43239 D36 2.66729 0.00227 0.00000 -0.20324 -0.20454 2.46275 D37 -1.59552 0.00260 0.00000 -0.22969 -0.22966 -1.82518 D38 2.79257 0.00021 0.00000 -0.19379 -0.19249 2.60007 D39 -1.42616 0.00188 0.00000 -0.22591 -0.22659 -1.65275 D40 0.59421 0.00221 0.00000 -0.25236 -0.25171 0.34250 D41 -1.34557 -0.00114 0.00000 -0.13809 -0.13674 -1.48230 D42 0.71889 0.00052 0.00000 -0.17021 -0.17083 0.54806 D43 2.73926 0.00086 0.00000 -0.19666 -0.19595 2.54331 D44 -1.14701 -0.00033 0.00000 -0.05572 -0.05500 -1.20201 D45 2.85538 0.00138 0.00000 -0.06208 -0.06056 2.79482 D46 0.71738 0.00229 0.00000 -0.06790 -0.06983 0.64755 D47 2.97893 -0.00071 0.00000 -0.00674 -0.00613 2.97281 D48 0.69814 0.00100 0.00000 -0.01310 -0.01169 0.68645 D49 -1.43986 0.00191 0.00000 -0.01892 -0.02096 -1.46082 D50 0.87763 0.00060 0.00000 -0.02497 -0.02683 0.85080 D51 -1.40316 0.00231 0.00000 -0.03133 -0.03239 -1.43555 D52 2.74202 0.00323 0.00000 -0.03715 -0.04166 2.70036 D53 0.43750 -0.00022 0.00000 0.18808 0.18569 0.62319 D54 -1.60923 -0.00136 0.00000 0.17539 0.17443 -1.43480 D55 2.63458 -0.00073 0.00000 0.23356 0.23185 2.86643 D56 0.58785 -0.00187 0.00000 0.22087 0.22059 0.80844 D57 -1.58820 -0.00142 0.00000 0.22221 0.22151 -1.36669 D58 2.64825 -0.00256 0.00000 0.20952 0.21025 2.85850 D59 0.29523 -0.00033 0.00000 0.06527 0.06531 0.36054 D60 -1.89929 -0.00044 0.00000 0.09260 0.09284 -1.80645 D61 2.30324 0.00045 0.00000 0.12320 0.12454 2.42778 D62 2.59219 -0.00226 0.00000 0.08137 0.08120 2.67339 D63 0.39766 -0.00237 0.00000 0.10870 0.10872 0.50639 D64 -1.68299 -0.00148 0.00000 0.13930 0.14043 -1.54256 D65 -1.71303 -0.00236 0.00000 0.10911 0.10639 -1.60663 D66 2.37563 -0.00246 0.00000 0.13644 0.13392 2.50955 D67 0.29498 -0.00158 0.00000 0.16704 0.16563 0.46061 D68 -2.77783 0.00588 0.00000 0.03194 0.03742 -2.74041 D69 -0.80239 0.00627 0.00000 -0.00836 -0.00493 -0.80732 D70 1.27653 0.00664 0.00000 0.01464 0.01653 1.29306 D71 2.34891 -0.00367 0.00000 -0.22779 -0.23080 2.11811 D72 0.30735 -0.00242 0.00000 -0.25754 -0.25914 0.04821 D73 -1.82276 -0.00158 0.00000 -0.24930 -0.24939 -2.07215 D74 -0.96410 -0.00826 0.00000 -0.17644 -0.17462 -1.13872 D75 3.04280 -0.00736 0.00000 -0.14356 -0.14576 2.89704 D76 1.04392 -0.01215 0.00000 -0.16831 -0.16850 0.87542 D77 1.21524 0.00741 0.00000 0.29167 0.29098 1.50622 D78 -2.84617 0.00651 0.00000 0.27754 0.27988 -2.56629 D79 -0.82718 0.01000 0.00000 0.26569 0.26842 -0.55876 Item Value Threshold Converged? Maximum Force 0.014979 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.447806 0.001800 NO RMS Displacement 0.120749 0.001200 NO Predicted change in Energy= 2.997781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422381 0.627180 0.011602 2 6 0 2.430499 1.135695 -1.413140 3 6 0 2.338214 -1.472117 -1.229677 4 6 0 2.315604 -0.706381 0.093020 5 1 0 2.483236 1.320493 0.832157 6 1 0 2.528620 2.229030 -1.518685 7 1 0 2.156555 -2.543009 -1.050748 8 1 0 2.336505 -1.282227 1.004748 9 6 0 1.068863 0.572095 -1.947274 10 1 0 0.604320 1.168950 -2.735935 11 1 0 0.354597 0.596295 -1.092416 12 6 0 1.316800 -0.903134 -2.298444 13 1 0 1.775754 -0.931204 -3.309956 14 1 0 0.445892 -1.552913 -2.385953 15 6 0 3.710484 -1.070926 -1.824999 16 6 0 3.597330 0.457626 -2.205463 17 6 0 5.668783 -0.098426 -1.303112 18 1 0 4.141009 -1.714656 -2.601598 19 1 0 3.471129 0.643077 -3.286238 20 1 0 6.177112 -0.558642 -2.164405 21 1 0 6.320520 0.251204 -0.497301 22 8 0 4.682155 -0.970569 -0.737935 23 8 0 4.871705 1.017096 -1.801352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512793 0.000000 3 C 2.440268 2.615885 0.000000 4 C 1.340304 2.382218 1.528525 0.000000 5 H 1.075963 2.253506 3.474314 2.163941 0.000000 6 H 2.217879 1.102791 3.717293 3.355533 2.520705 7 H 3.354005 3.706648 1.100830 2.169494 4.310302 8 H 2.153961 3.420725 2.242480 1.078556 2.612560 9 C 2.381646 1.567481 2.510975 2.711394 3.207146 10 H 3.338835 2.255177 3.500062 3.801097 4.035414 11 H 2.344257 2.168683 2.869130 2.635863 2.959653 12 C 2.983368 2.486144 1.584075 2.599119 4.013197 13 H 3.725512 2.880742 2.221825 3.452858 4.767365 14 H 3.795733 3.480466 2.219096 3.218345 4.771107 15 C 2.813517 2.584021 1.548705 2.399454 3.779616 16 C 2.514882 1.564943 2.502286 2.877630 3.348564 17 C 3.576885 3.467224 3.603486 3.682744 4.089060 18 H 3.907261 3.530266 2.278390 3.407299 4.873501 19 H 3.460618 2.198654 3.160218 3.817808 4.289056 20 H 4.498798 4.179986 4.055279 4.475382 5.114221 21 H 3.949155 4.093085 4.400565 4.159904 4.199475 22 O 2.867262 3.156296 2.446920 2.522072 3.542514 23 O 3.072136 2.474724 3.597438 3.618379 3.568221 6 7 8 9 10 6 H 0.000000 7 H 4.809340 0.000000 8 H 4.328226 2.418061 0.000000 9 C 2.249447 3.419167 3.709428 0.000000 10 H 2.511652 4.362101 4.795982 1.092714 0.000000 11 H 2.752073 3.619948 3.443095 1.114246 1.758252 12 C 3.447750 2.225113 3.477727 1.536585 2.234403 13 H 3.709790 2.801240 4.365126 2.148606 2.472328 14 H 4.403749 2.385252 3.891599 2.257475 2.748841 15 C 3.518570 2.276223 3.152766 3.113299 3.936382 16 C 2.179834 3.523210 3.862929 2.544191 3.121777 17 C 3.914607 4.286657 4.222757 4.692953 5.413687 18 H 4.396039 2.651295 4.055731 3.885286 4.565238 19 H 2.554959 4.108122 4.838050 2.751135 2.966136 20 H 4.636762 4.619830 5.031636 5.236403 5.862357 21 H 4.396991 5.045051 4.525476 5.457590 6.207148 22 O 3.935063 2.991501 2.938732 4.110741 5.019790 23 O 2.653060 4.539801 4.425869 3.831569 4.371164 11 12 13 14 15 11 H 0.000000 12 C 2.151424 0.000000 13 H 3.044738 1.111118 0.000000 14 H 2.510113 1.090115 1.734600 0.000000 15 C 3.818152 2.445819 2.442908 3.347319 0.000000 16 C 3.431242 2.657279 2.543009 3.742514 1.579249 17 C 5.363545 4.536299 4.458320 5.528714 2.247901 18 H 4.685621 2.954087 2.590367 3.704937 1.096743 19 H 3.811537 2.829777 2.313702 3.845119 2.265020 20 H 6.031976 4.874349 4.563227 5.821044 2.542024 21 H 6.005455 5.441859 5.473940 6.429083 3.212958 22 O 4.616112 3.710169 3.881238 4.582687 1.461480 23 O 4.591724 4.070839 3.956851 5.151167 2.389315 16 17 18 19 20 16 C 0.000000 17 C 2.326875 0.000000 18 H 2.274053 2.575337 0.000000 19 H 1.103809 3.051607 2.544872 0.000000 20 H 2.773042 1.100919 2.381853 3.166226 0.000000 21 H 3.221210 1.093770 3.611501 4.006341 1.858939 22 O 2.317375 1.433002 2.078399 3.250276 2.106988 23 O 1.449256 1.458755 2.938839 2.075184 2.078183 21 22 23 21 H 0.000000 22 O 2.057881 0.000000 23 O 2.094328 2.262211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643533 -0.287150 1.581730 2 6 0 0.680866 -1.227247 0.397092 3 6 0 0.850292 1.298723 -0.261409 4 6 0 0.790210 0.999556 1.236349 5 1 0 0.524353 -0.678086 2.577049 6 1 0 0.551739 -2.294483 0.643021 7 1 0 1.058903 2.366938 -0.426413 8 1 0 0.748450 1.838641 1.912719 9 6 0 2.082178 -0.888879 -0.218399 10 1 0 2.560872 -1.715729 -0.748677 11 1 0 2.757353 -0.648547 0.634786 12 6 0 1.898145 0.398601 -1.036701 13 1 0 1.484855 0.107149 -2.026060 14 1 0 2.792819 0.970712 -1.282871 15 6 0 -0.507124 0.750478 -0.766715 16 6 0 -0.427544 -0.820845 -0.630191 17 6 0 -2.517050 0.031228 -0.062488 18 1 0 -0.882130 1.116965 -1.729993 19 1 0 -0.260512 -1.346631 -1.586247 20 1 0 -2.972056 0.198048 -1.051004 21 1 0 -3.214356 -0.029129 0.778021 22 8 0 -1.527991 1.022082 0.243229 23 8 0 -1.735925 -1.198661 -0.134472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0872341 1.1536797 1.0638969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8953596575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.019473 0.006513 -0.002030 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.825366511295E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 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 0.003383233 0.001471293 0.000395288 2 6 -0.000456535 -0.001452773 -0.004535397 3 6 -0.002297421 0.008060615 -0.003001341 4 6 -0.001650722 -0.006518841 0.001786710 5 1 0.000282081 0.000278754 0.000292746 6 1 -0.002123139 0.000566068 0.002292842 7 1 0.005215739 -0.001337873 -0.003828903 8 1 -0.002621639 -0.000342382 0.000184071 9 6 -0.001122217 -0.002232619 0.004422708 10 1 0.004317452 -0.001307084 -0.003762044 11 1 -0.004919276 0.003736580 -0.003919948 12 6 0.010685150 -0.002102357 0.004516583 13 1 -0.002124220 -0.004894577 -0.000249021 14 1 -0.006279462 0.003704677 0.005200620 15 6 -0.010287762 0.006764862 0.008037651 16 6 -0.003385972 0.002405921 -0.002674610 17 6 -0.000211792 0.007481743 0.006731727 18 1 -0.004873760 -0.001973618 -0.001589082 19 1 0.004899964 0.000830560 -0.000068797 20 1 0.002316922 -0.000020248 0.001676766 21 1 -0.001987914 0.002026264 0.000193918 22 8 0.012681315 -0.013514085 -0.009488033 23 8 0.000559974 -0.001630880 -0.002614453 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514085 RMS 0.004573513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006488478 RMS 0.002071971 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00472 0.00709 0.00992 0.01148 0.01420 Eigenvalues --- 0.01657 0.02028 0.02228 0.02515 0.02691 Eigenvalues --- 0.03062 0.03372 0.03513 0.03632 0.03975 Eigenvalues --- 0.04110 0.04299 0.04721 0.04926 0.05266 Eigenvalues --- 0.05461 0.05714 0.06349 0.06635 0.06926 Eigenvalues --- 0.07070 0.07753 0.07981 0.08259 0.08432 Eigenvalues --- 0.08838 0.09279 0.09566 0.09694 0.10108 Eigenvalues --- 0.13523 0.14163 0.16825 0.19626 0.20169 Eigenvalues --- 0.21948 0.23302 0.23765 0.24322 0.25084 Eigenvalues --- 0.25105 0.25342 0.25559 0.25703 0.25918 Eigenvalues --- 0.26735 0.27158 0.27404 0.29107 0.29698 Eigenvalues --- 0.30195 0.30214 0.32238 0.33889 0.34165 Eigenvalues --- 0.41834 0.46644 0.64095 Eigenvectors required to have negative eigenvalues: D56 D55 D58 D17 D57 1 0.23957 0.22831 0.22376 -0.21292 0.21250 D14 D40 D39 D37 D36 1 -0.21208 -0.20596 -0.20505 -0.20209 -0.20117 RFO step: Lambda0=1.846982444D-02 Lambda=-1.10546485D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09498993 RMS(Int)= 0.02335227 Iteration 2 RMS(Cart)= 0.02289708 RMS(Int)= 0.00296965 Iteration 3 RMS(Cart)= 0.00064551 RMS(Int)= 0.00290437 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00290437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85876 0.00220 0.00000 0.01192 0.01288 2.87164 R2 2.53281 0.00422 0.00000 0.01591 0.01615 2.54896 R3 2.03328 0.00042 0.00000 -0.00193 -0.00193 2.03135 R4 2.08397 0.00015 0.00000 -0.00551 -0.00551 2.07846 R5 2.96211 0.00025 0.00000 0.01548 0.01535 2.97746 R6 2.95731 -0.00036 0.00000 0.02646 0.02473 2.98204 R7 2.88849 -0.00036 0.00000 0.01011 0.00941 2.89790 R8 2.08027 -0.00018 0.00000 -0.00306 -0.00306 2.07720 R9 2.99347 -0.00568 0.00000 0.01717 0.01703 3.01050 R10 2.92663 -0.00147 0.00000 -0.00577 -0.00466 2.92196 R11 2.03818 0.00029 0.00000 0.00012 0.00012 2.03830 R12 2.06493 0.00017 0.00000 -0.00446 -0.00446 2.06047 R13 2.10562 0.00023 0.00000 0.00992 0.00992 2.11554 R14 2.90372 -0.00096 0.00000 -0.02978 -0.02820 2.87552 R15 2.09971 -0.00053 0.00000 -0.01268 -0.01268 2.08703 R16 2.06002 0.00239 0.00000 0.00781 0.00781 2.06783 R17 2.98435 0.00095 0.00000 -0.00090 -0.00471 2.97964 R18 2.07254 0.00037 0.00000 0.00316 0.00316 2.07571 R19 2.76180 0.00426 0.00000 0.00485 0.00336 2.76516 R20 2.08590 -0.00035 0.00000 0.00024 0.00024 2.08614 R21 2.73870 0.00165 0.00000 -0.01429 -0.01410 2.72460 R22 2.08044 -0.00023 0.00000 0.00068 0.00068 2.08112 R23 2.06693 -0.00039 0.00000 0.00525 0.00525 2.07218 R24 2.70798 0.00202 0.00000 -0.02798 -0.02648 2.68150 R25 2.75665 0.00017 0.00000 -0.01271 -0.00987 2.74678 A1 1.97370 -0.00037 0.00000 -0.02044 -0.02233 1.95136 A2 2.09594 0.00014 0.00000 0.01293 0.01377 2.10971 A3 2.21343 0.00022 0.00000 0.00783 0.00868 2.22210 A4 2.00852 -0.00002 0.00000 0.05537 0.05400 2.06251 A5 1.76746 0.00053 0.00000 -0.02370 -0.02511 1.74235 A6 1.91259 0.00028 0.00000 -0.05614 -0.05255 1.86005 A7 1.98357 0.00001 0.00000 -0.00276 0.00225 1.98582 A8 1.89102 -0.00006 0.00000 -0.02928 -0.02878 1.86223 A9 1.89587 -0.00075 0.00000 0.05778 0.05184 1.94771 A10 1.92223 -0.00004 0.00000 -0.01495 -0.01520 1.90703 A11 1.97617 0.00022 0.00000 0.06424 0.05778 2.03395 A12 1.78848 0.00155 0.00000 -0.02854 -0.02475 1.76373 A13 1.93123 0.00025 0.00000 -0.00900 -0.00347 1.92776 A14 2.04959 -0.00111 0.00000 0.05450 0.05382 2.10340 A15 1.79153 -0.00084 0.00000 -0.06351 -0.06499 1.72653 A16 2.03163 -0.00129 0.00000 0.00333 -0.00048 2.03115 A17 2.19078 0.00091 0.00000 0.00210 0.00314 2.19392 A18 2.05301 0.00044 0.00000 -0.01343 -0.01262 2.04039 A19 2.00297 -0.00068 0.00000 0.04194 0.04916 2.05213 A20 1.86252 0.00266 0.00000 0.01941 0.01759 1.88012 A21 1.85762 -0.00129 0.00000 -0.05973 -0.07118 1.78644 A22 1.84351 -0.00100 0.00000 -0.05607 -0.05720 1.78631 A23 2.01313 0.00050 0.00000 0.06322 0.06883 2.08196 A24 1.87509 0.00012 0.00000 -0.01281 -0.01136 1.86373 A25 1.86993 0.00315 0.00000 -0.03595 -0.04986 1.82007 A26 1.91643 -0.00284 0.00000 -0.03596 -0.03540 1.88104 A27 1.93393 0.00005 0.00000 0.01978 0.02637 1.96029 A28 1.87439 0.00125 0.00000 0.03843 0.04165 1.91604 A29 1.81508 0.00212 0.00000 0.05495 0.05336 1.86843 A30 1.85444 0.00060 0.00000 -0.02707 -0.02918 1.82526 A31 2.05779 -0.00083 0.00000 0.00055 0.00119 2.05898 A32 1.89756 0.00265 0.00000 0.03737 0.04003 1.93759 A33 2.01047 -0.00068 0.00000 0.00584 0.00507 2.01554 A34 1.73186 -0.00019 0.00000 0.01245 0.01173 1.74359 A35 1.88179 -0.00122 0.00000 -0.02382 -0.02350 1.85829 A36 1.92925 -0.00024 0.00000 0.02383 0.02186 1.95111 A37 1.91525 0.00030 0.00000 -0.00372 -0.00455 1.91071 A38 1.92537 -0.00069 0.00000 -0.04377 -0.04082 1.88456 A39 1.98963 -0.00015 0.00000 0.00958 0.00903 1.99866 A40 1.81673 0.00100 0.00000 0.02923 0.02895 1.84569 A41 1.88462 -0.00023 0.00000 -0.01755 -0.01781 1.86681 A42 2.02069 -0.00021 0.00000 -0.00080 -0.00093 2.01976 A43 1.95200 -0.00070 0.00000 -0.00522 -0.00545 1.94655 A44 1.88048 -0.00097 0.00000 0.00298 0.00194 1.88242 A45 1.89045 0.00177 0.00000 0.00343 0.00392 1.89437 A46 1.91004 0.00049 0.00000 -0.03463 -0.03361 1.87643 A47 1.79662 -0.00041 0.00000 0.03770 0.03724 1.83387 A48 1.77847 0.00418 0.00000 0.05361 0.04733 1.82580 A49 1.85512 0.00270 0.00000 0.00269 -0.00145 1.85367 A50 3.80386 0.00320 0.00000 -0.01616 -0.02350 3.78036 A51 2.25757 -0.00269 0.00000 -0.06370 -0.06395 2.19362 D1 -3.13013 -0.00027 0.00000 0.00835 0.00861 -3.12153 D2 1.00603 -0.00063 0.00000 -0.00195 -0.00595 1.00008 D3 -0.99439 -0.00015 0.00000 -0.03423 -0.03336 -1.02775 D4 0.02734 0.00006 0.00000 -0.01203 -0.01096 0.01638 D5 -2.11967 -0.00030 0.00000 -0.02233 -0.02553 -2.14520 D6 2.16309 0.00018 0.00000 -0.05462 -0.05293 2.11016 D7 0.08449 0.00029 0.00000 -0.00251 -0.00195 0.08254 D8 3.08878 0.00079 0.00000 -0.07387 -0.07301 3.01577 D9 -3.07427 -0.00007 0.00000 0.01955 0.01920 -3.05507 D10 -0.06998 0.00043 0.00000 -0.05181 -0.05186 -0.12184 D11 2.63620 0.00293 0.00000 -0.23490 -0.23407 2.40212 D12 0.60063 0.00279 0.00000 -0.20216 -0.20298 0.39765 D13 -1.39782 0.00202 0.00000 -0.16875 -0.16549 -1.56331 D14 0.47211 0.00260 0.00000 -0.28504 -0.28425 0.18787 D15 -1.56345 0.00246 0.00000 -0.25231 -0.25315 -1.81660 D16 2.72128 0.00169 0.00000 -0.21889 -0.21566 2.50562 D17 -1.63413 0.00320 0.00000 -0.28699 -0.28643 -1.92056 D18 2.61349 0.00306 0.00000 -0.25426 -0.25533 2.35816 D19 0.61504 0.00229 0.00000 -0.22084 -0.21785 0.39719 D20 0.70936 0.00087 0.00000 0.06574 0.06622 0.77557 D21 2.91842 0.00073 0.00000 0.09265 0.09078 3.00921 D22 -1.29041 0.00021 0.00000 0.04189 0.04287 -1.24754 D23 2.91366 0.00099 0.00000 0.07749 0.08067 2.99433 D24 -1.16046 0.00084 0.00000 0.10440 0.10524 -1.05522 D25 0.91389 0.00032 0.00000 0.05364 0.05733 0.97122 D26 -1.20704 0.00049 0.00000 0.09186 0.09730 -1.10974 D27 1.00203 0.00035 0.00000 0.11877 0.12186 1.12389 D28 3.07638 -0.00018 0.00000 0.06801 0.07395 -3.13286 D29 -3.05583 -0.00088 0.00000 0.09523 0.09596 -2.95987 D30 0.21184 -0.00139 0.00000 0.15961 0.15939 0.37123 D31 -0.88325 -0.00042 0.00000 0.11935 0.12311 -0.76014 D32 2.38442 -0.00094 0.00000 0.18372 0.18653 2.57095 D33 1.03333 -0.00047 0.00000 0.05569 0.05509 1.08843 D34 -1.98219 -0.00099 0.00000 0.12006 0.11852 -1.86366 D35 0.43239 0.00170 0.00000 -0.24800 -0.24874 0.18365 D36 2.46275 0.00344 0.00000 -0.24120 -0.24340 2.21936 D37 -1.82518 0.00439 0.00000 -0.18430 -0.18479 -2.00997 D38 2.60007 0.00200 0.00000 -0.22670 -0.22710 2.37297 D39 -1.65275 0.00374 0.00000 -0.21990 -0.22176 -1.87451 D40 0.34250 0.00469 0.00000 -0.16300 -0.16316 0.17935 D41 -1.48230 0.00028 0.00000 -0.20613 -0.20467 -1.68697 D42 0.54806 0.00202 0.00000 -0.19932 -0.19932 0.34874 D43 2.54331 0.00296 0.00000 -0.14242 -0.14072 2.40260 D44 -1.20201 -0.00021 0.00000 -0.01325 -0.01396 -1.21598 D45 2.79482 0.00088 0.00000 0.00389 0.00519 2.80000 D46 0.64755 0.00090 0.00000 0.00396 0.00175 0.64929 D47 2.97281 -0.00066 0.00000 -0.00428 -0.00621 2.96660 D48 0.68645 0.00042 0.00000 0.01285 0.01294 0.69940 D49 -1.46082 0.00044 0.00000 0.01292 0.00950 -1.45131 D50 0.85080 0.00029 0.00000 0.02285 0.01779 0.86859 D51 -1.43555 0.00138 0.00000 0.03998 0.03694 -1.39861 D52 2.70036 0.00140 0.00000 0.04006 0.03350 2.73386 D53 0.62319 -0.00120 0.00000 0.25195 0.24346 0.86665 D54 -1.43480 -0.00016 0.00000 0.29277 0.29021 -1.14458 D55 2.86643 -0.00282 0.00000 0.30560 0.30022 -3.11654 D56 0.80844 -0.00178 0.00000 0.34641 0.34697 1.15541 D57 -1.36669 -0.00369 0.00000 0.26403 0.26022 -1.10648 D58 2.85850 -0.00265 0.00000 0.30484 0.30697 -3.11771 D59 0.36054 -0.00114 0.00000 -0.03151 -0.03241 0.32813 D60 -1.80645 -0.00124 0.00000 -0.05268 -0.05120 -1.85765 D61 2.42778 -0.00151 0.00000 -0.05483 -0.05300 2.37479 D62 2.67339 -0.00230 0.00000 -0.05043 -0.05256 2.62083 D63 0.50639 -0.00240 0.00000 -0.07160 -0.07134 0.43505 D64 -1.54256 -0.00268 0.00000 -0.07375 -0.07314 -1.61570 D65 -1.60663 -0.00412 0.00000 -0.06871 -0.07119 -1.67782 D66 2.50955 -0.00422 0.00000 -0.08987 -0.08997 2.41958 D67 0.46061 -0.00449 0.00000 -0.09203 -0.09177 0.36884 D68 -2.74041 0.00452 0.00000 0.13865 0.14094 -2.59947 D69 -0.80732 0.00589 0.00000 0.12549 0.12640 -0.68091 D70 1.29306 0.00459 0.00000 0.12886 0.12855 1.42162 D71 2.11811 0.00023 0.00000 0.04072 0.03971 2.15782 D72 0.04821 0.00030 0.00000 0.01780 0.01867 0.06688 D73 -2.07215 0.00005 0.00000 -0.00029 0.00168 -2.07047 D74 -1.13872 -0.00482 0.00000 -0.13039 -0.13129 -1.27001 D75 2.89704 -0.00540 0.00000 -0.12813 -0.12905 2.76799 D76 0.87542 -0.00649 0.00000 -0.10840 -0.11056 0.76486 D77 1.50622 0.00254 0.00000 0.06939 0.06910 1.57532 D78 -2.56629 0.00194 0.00000 0.04750 0.04768 -2.51861 D79 -0.55876 0.00395 0.00000 0.05566 0.05573 -0.50303 Item Value Threshold Converged? Maximum Force 0.006488 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.471199 0.001800 NO RMS Displacement 0.110329 0.001200 NO Predicted change in Energy= 1.344699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468871 0.677903 -0.024782 2 6 0 2.411251 1.130775 -1.474193 3 6 0 2.289630 -1.451806 -1.225264 4 6 0 2.345504 -0.660621 0.087190 5 1 0 2.598045 1.389233 0.770722 6 1 0 2.521072 2.204140 -1.687628 7 1 0 2.003920 -2.491230 -1.010252 8 1 0 2.464344 -1.229893 0.995610 9 6 0 1.008693 0.541697 -1.884501 10 1 0 0.354973 1.169887 -2.490225 11 1 0 0.409553 0.404938 -0.948764 12 6 0 1.372578 -0.850035 -2.380607 13 1 0 1.988640 -0.772059 -3.293900 14 1 0 0.525317 -1.499978 -2.619565 15 6 0 3.676718 -1.127130 -1.826446 16 6 0 3.590891 0.396698 -2.222361 17 6 0 5.635606 -0.105860 -1.259037 18 1 0 4.070672 -1.795865 -2.603694 19 1 0 3.511851 0.584312 -3.307362 20 1 0 6.236479 -0.510837 -2.088352 21 1 0 6.203540 0.282946 -0.405398 22 8 0 4.698549 -1.058359 -0.781335 23 8 0 4.831373 0.985685 -1.782959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519607 0.000000 3 C 2.451315 2.597400 0.000000 4 C 1.348852 2.377254 1.533503 0.000000 5 H 1.074943 2.267451 3.485768 2.175521 0.000000 6 H 2.257694 1.099876 3.692328 3.374560 2.591039 7 H 3.351229 3.674246 1.099209 2.161525 4.310782 8 H 2.163541 3.416943 2.238761 1.078620 2.632161 9 C 2.368381 1.575606 2.459563 2.668370 3.208514 10 H 3.284665 2.293933 3.495182 3.735779 3.963995 11 H 2.273553 2.193105 2.656810 2.440599 2.952111 12 C 3.014360 2.413305 1.593088 2.659414 4.055485 13 H 3.608344 2.666593 2.198160 3.401697 4.643674 14 H 3.905569 3.433582 2.249265 3.368104 4.913021 15 C 2.821884 2.612207 1.546237 2.377344 3.773711 16 C 2.483417 1.578029 2.470719 2.828946 3.305966 17 C 3.487962 3.460062 3.606698 3.597897 3.947405 18 H 3.916131 3.548898 2.278280 3.392026 4.868281 19 H 3.445562 2.206911 3.158280 3.799106 4.256020 20 H 4.457162 4.207666 4.148248 4.460393 5.002277 21 H 3.774733 4.030210 4.358927 4.002175 3.950535 22 O 2.925482 3.241002 2.480880 2.539558 3.579345 23 O 2.960967 2.444049 3.565508 3.519563 3.416414 6 7 8 9 10 6 H 0.000000 7 H 4.772083 0.000000 8 H 4.358391 2.413803 0.000000 9 C 2.256051 3.309597 3.681371 0.000000 10 H 2.530973 4.279383 4.728577 1.090355 0.000000 11 H 2.870812 3.306596 3.267327 1.119498 1.721693 12 C 3.335753 2.229346 3.568625 1.521661 2.264426 13 H 3.423647 2.858466 4.340024 2.161633 2.661939 14 H 4.309528 2.399736 4.111236 2.223153 2.678418 15 C 3.528760 2.307638 3.073176 3.147493 4.092784 16 C 2.167325 3.511098 3.777598 2.608240 3.337774 17 C 3.901296 4.352129 4.050160 4.713689 5.570318 18 H 4.386397 2.700750 3.981910 3.918820 4.755521 19 H 2.495802 4.124261 4.785832 2.879609 3.313079 20 H 4.619083 4.795708 4.925127 5.336584 6.130127 21 H 4.346915 5.069390 4.270023 5.407507 6.272073 22 O 4.025751 3.060482 2.859831 4.170395 5.172238 23 O 2.613658 4.547582 4.269902 3.849716 4.535671 11 12 13 14 15 11 H 0.000000 12 C 2.133671 0.000000 13 H 3.062434 1.104408 0.000000 14 H 2.536471 1.094248 1.768024 0.000000 15 C 3.713748 2.385987 2.264753 3.270991 0.000000 16 C 3.426810 2.549567 2.254196 3.626692 1.576758 17 C 5.260116 4.470472 4.229049 5.468972 2.280830 18 H 4.581061 2.867764 2.420625 3.557716 1.098418 19 H 3.901207 2.737282 2.039631 3.706307 2.269213 20 H 6.007526 4.884465 4.423316 5.820478 2.645900 21 H 5.820688 5.340720 5.217458 6.350084 3.223743 22 O 4.534839 3.696370 3.706557 4.581483 1.463258 23 O 4.537140 3.961100 3.667934 5.041879 2.408133 16 17 18 19 20 16 C 0.000000 17 C 2.315474 0.000000 18 H 2.276607 2.667065 0.000000 19 H 1.103936 3.030232 2.544145 0.000000 20 H 2.800128 1.101280 2.570524 3.179455 0.000000 21 H 3.184373 1.096549 3.701768 3.969560 1.861051 22 O 2.328230 1.418989 2.063767 3.238431 2.091244 23 O 1.441796 1.453532 2.998215 2.055735 2.075372 21 22 23 21 H 0.000000 22 O 2.050714 0.000000 23 O 2.067452 2.280134 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587954 -0.456405 1.545151 2 6 0 0.731871 -1.250667 0.257657 3 6 0 0.852659 1.315036 -0.128430 4 6 0 0.711821 0.869764 1.332231 5 1 0 0.406146 -0.951879 2.481609 6 1 0 0.629260 -2.344583 0.308114 7 1 0 1.130534 2.378123 -0.158313 8 1 0 0.540675 1.643462 2.064024 9 6 0 2.160298 -0.766936 -0.198561 10 1 0 2.846390 -1.518312 -0.590462 11 1 0 2.701630 -0.398912 0.709621 12 6 0 1.835473 0.456864 -1.042512 13 1 0 1.276208 0.151168 -1.944449 14 1 0 2.699487 1.036340 -1.381726 15 6 0 -0.496729 0.839437 -0.714780 16 6 0 -0.395421 -0.734059 -0.718307 17 6 0 -2.492529 -0.030001 -0.034306 18 1 0 -0.838416 1.293093 -1.654975 19 1 0 -0.250989 -1.181527 -1.717099 20 1 0 -3.039045 0.153217 -0.972693 21 1 0 -3.113999 -0.202768 0.852456 22 8 0 -1.581167 1.019554 0.250971 23 8 0 -1.663866 -1.209007 -0.224093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1021414 1.1618869 1.0772716 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.8763111975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 -0.040482 0.005751 -0.012110 Ang= -4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.655547321682E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9983 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 0.003093479 -0.005084921 -0.001474827 2 6 -0.002745122 -0.001519122 0.002835468 3 6 0.002375365 0.004070363 -0.001404041 4 6 0.001026269 0.002970050 -0.000576750 5 1 -0.000058396 -0.000131018 -0.000182483 6 1 -0.002846799 0.001456096 0.005921795 7 1 0.007200545 -0.002554631 -0.004774543 8 1 -0.004689074 0.000395814 0.000611496 9 6 0.005621973 0.002829990 0.001569709 10 1 0.007966840 -0.000514026 -0.008313044 11 1 -0.005962973 0.005061968 -0.003435560 12 6 -0.006050172 -0.010052290 0.015255305 13 1 -0.010116528 -0.005100229 -0.009584281 14 1 -0.001871088 0.000799045 0.003108644 15 6 0.003494089 0.006445393 0.006657056 16 6 -0.006037053 0.012501766 -0.005067263 17 6 0.007340389 0.010350916 0.002629025 18 1 -0.004712882 -0.001321498 -0.001382898 19 1 0.003526927 -0.000667896 -0.001021517 20 1 0.001465374 0.000027573 0.001074587 21 1 -0.000744570 -0.000611087 0.000810740 22 8 0.001269774 -0.015296669 -0.001778108 23 8 0.001453634 -0.004055587 -0.001478511 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296669 RMS 0.005219560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008855749 RMS 0.002661466 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00382 0.00684 0.00992 0.01343 0.01429 Eigenvalues --- 0.01637 0.02045 0.02249 0.02553 0.02722 Eigenvalues --- 0.03067 0.03353 0.03506 0.03619 0.03965 Eigenvalues --- 0.04065 0.04266 0.04710 0.04965 0.05278 Eigenvalues --- 0.05430 0.05719 0.06321 0.06606 0.06909 Eigenvalues --- 0.07096 0.07670 0.07929 0.08305 0.08417 Eigenvalues --- 0.08864 0.09303 0.09454 0.09641 0.10068 Eigenvalues --- 0.13549 0.13814 0.17140 0.19587 0.20460 Eigenvalues --- 0.21942 0.23112 0.23874 0.24289 0.25095 Eigenvalues --- 0.25169 0.25459 0.25609 0.25681 0.26167 Eigenvalues --- 0.26737 0.27127 0.27389 0.28837 0.29618 Eigenvalues --- 0.30040 0.30213 0.32007 0.33834 0.34130 Eigenvalues --- 0.41813 0.46779 0.63848 Eigenvectors required to have negative eigenvalues: D40 D37 D39 D43 D17 1 -0.27598 -0.25603 -0.21828 -0.21440 -0.21058 D14 D56 D36 D18 D15 1 -0.20795 0.20315 -0.19832 -0.18778 -0.18515 RFO step: Lambda0=2.152671238D-02 Lambda=-1.23618116D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.07342889 RMS(Int)= 0.00353076 Iteration 2 RMS(Cart)= 0.00386772 RMS(Int)= 0.00071904 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00071891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87164 -0.00168 0.00000 -0.00897 -0.00863 2.86301 R2 2.54896 -0.00281 0.00000 -0.00844 -0.00826 2.54071 R3 2.03135 -0.00023 0.00000 -0.00281 -0.00281 2.02854 R4 2.07846 -0.00001 0.00000 -0.00486 -0.00486 2.07361 R5 2.97746 0.00128 0.00000 0.00752 0.00744 2.98491 R6 2.98204 0.00219 0.00000 0.02077 0.01957 3.00162 R7 2.89790 0.00105 0.00000 0.02181 0.02167 2.91957 R8 2.07720 -0.00039 0.00000 -0.00263 -0.00263 2.07458 R9 3.01050 0.00219 0.00000 -0.04306 -0.04331 2.96719 R10 2.92196 0.00315 0.00000 0.01622 0.01745 2.93941 R11 2.03830 -0.00021 0.00000 0.00085 0.00085 2.03915 R12 2.06047 -0.00045 0.00000 -0.01172 -0.01172 2.04875 R13 2.11554 -0.00030 0.00000 0.01328 0.01328 2.12883 R14 2.87552 0.00322 0.00000 -0.00022 -0.00007 2.87545 R15 2.08703 0.00192 0.00000 0.03371 0.03371 2.12074 R16 2.06783 0.00030 0.00000 -0.00836 -0.00836 2.05947 R17 2.97964 0.00561 0.00000 0.02192 0.02159 3.00123 R18 2.07571 0.00009 0.00000 -0.00189 -0.00189 2.07381 R19 2.76516 0.00311 0.00000 -0.01069 -0.01073 2.75442 R20 2.08614 0.00064 0.00000 0.00133 0.00133 2.08747 R21 2.72460 0.00354 0.00000 -0.00002 -0.00014 2.72446 R22 2.08112 -0.00002 0.00000 0.00208 0.00208 2.08320 R23 2.07218 0.00003 0.00000 -0.00142 -0.00142 2.07075 R24 2.68150 0.00886 0.00000 0.02625 0.02653 2.70803 R25 2.74678 0.00249 0.00000 -0.01772 -0.01767 2.72911 A1 1.95136 0.00099 0.00000 -0.01931 -0.02008 1.93129 A2 2.10971 -0.00052 0.00000 0.01237 0.01242 2.12213 A3 2.22210 -0.00047 0.00000 0.00681 0.00677 2.22888 A4 2.06251 -0.00041 0.00000 0.04585 0.04556 2.10808 A5 1.74235 0.00001 0.00000 0.00071 0.00194 1.74430 A6 1.86005 -0.00077 0.00000 -0.05623 -0.05697 1.80308 A7 1.98582 0.00018 0.00000 -0.01943 -0.01998 1.96584 A8 1.86223 0.00030 0.00000 -0.00642 -0.00469 1.85754 A9 1.94771 0.00066 0.00000 0.03625 0.03553 1.98324 A10 1.90703 0.00239 0.00000 -0.02454 -0.02397 1.88306 A11 2.03395 -0.00127 0.00000 0.02295 0.02342 2.05737 A12 1.76373 -0.00207 0.00000 -0.04824 -0.04817 1.71556 A13 1.92776 -0.00245 0.00000 -0.00937 -0.01008 1.91767 A14 2.10340 -0.00154 0.00000 0.02738 0.02655 2.12995 A15 1.72653 0.00489 0.00000 0.03851 0.03798 1.76451 A16 2.03115 0.00189 0.00000 0.02465 0.02339 2.05454 A17 2.19392 -0.00132 0.00000 -0.01368 -0.01323 2.18069 A18 2.04039 -0.00023 0.00000 -0.01757 -0.01740 2.02298 A19 2.05213 -0.00085 0.00000 0.01857 0.01695 2.06909 A20 1.88012 -0.00212 0.00000 -0.04475 -0.04496 1.83515 A21 1.78644 0.00456 0.00000 0.02732 0.02567 1.81211 A22 1.78631 0.00106 0.00000 -0.00476 -0.00401 1.78231 A23 2.08196 -0.00210 0.00000 0.03693 0.03490 2.11686 A24 1.86373 -0.00103 0.00000 -0.05232 -0.05139 1.81234 A25 1.82007 -0.00083 0.00000 -0.02382 -0.02362 1.79645 A26 1.88104 0.00181 0.00000 0.02117 0.01869 1.89973 A27 1.96029 -0.00096 0.00000 0.04318 0.04344 2.00373 A28 1.91604 -0.00213 0.00000 -0.08050 -0.08035 1.83569 A29 1.86843 -0.00115 0.00000 -0.09657 -0.09503 1.77340 A30 1.82526 -0.00011 0.00000 -0.01270 -0.01290 1.81236 A31 2.05898 -0.00115 0.00000 -0.00902 -0.00898 2.05000 A32 1.93759 0.00005 0.00000 -0.03156 -0.03093 1.90665 A33 2.01554 0.00076 0.00000 0.00659 0.00657 2.02211 A34 1.74359 0.00137 0.00000 0.02696 0.02617 1.76976 A35 1.85829 -0.00049 0.00000 0.02333 0.02280 1.88109 A36 1.95111 -0.00081 0.00000 0.01639 0.01393 1.96504 A37 1.91071 0.00121 0.00000 0.00682 0.00786 1.91857 A38 1.88456 0.00148 0.00000 0.01377 0.01480 1.89936 A39 1.99866 -0.00043 0.00000 0.00557 0.00581 2.00447 A40 1.84569 -0.00190 0.00000 -0.02846 -0.02825 1.81743 A41 1.86681 0.00053 0.00000 -0.01628 -0.01682 1.84998 A42 2.01976 -0.00046 0.00000 -0.00083 -0.00092 2.01883 A43 1.94655 -0.00021 0.00000 0.00177 0.00245 1.94900 A44 1.88242 -0.00016 0.00000 -0.00620 -0.00587 1.87655 A45 1.89437 0.00036 0.00000 -0.01694 -0.01719 1.87718 A46 1.87643 0.00257 0.00000 0.02979 0.02988 1.90631 A47 1.83387 -0.00218 0.00000 -0.00674 -0.00774 1.82613 A48 1.82580 0.00142 0.00000 -0.02239 -0.02214 1.80366 A49 1.85367 0.00421 0.00000 0.01671 0.01559 1.86926 A50 3.78036 -0.00179 0.00000 0.01936 0.01981 3.80018 A51 2.19362 0.00286 0.00000 0.17403 0.17457 2.36819 D1 -3.12153 -0.00011 0.00000 -0.00174 -0.00068 -3.12220 D2 1.00008 -0.00011 0.00000 -0.00367 -0.00332 0.99676 D3 -1.02775 -0.00058 0.00000 -0.02465 -0.02389 -1.05164 D4 0.01638 0.00003 0.00000 -0.03989 -0.03903 -0.02265 D5 -2.14520 0.00002 0.00000 -0.04182 -0.04167 -2.18687 D6 2.11016 -0.00045 0.00000 -0.06280 -0.06224 2.04792 D7 0.08254 -0.00105 0.00000 -0.04062 -0.03981 0.04273 D8 3.01577 0.00090 0.00000 -0.08051 -0.08012 2.93565 D9 -3.05507 -0.00119 0.00000 0.00054 0.00148 -3.05360 D10 -0.12184 0.00076 0.00000 -0.03935 -0.03884 -0.16068 D11 2.40212 0.00345 0.00000 -0.10151 -0.10168 2.30044 D12 0.39765 0.00413 0.00000 -0.07409 -0.07395 0.32370 D13 -1.56331 0.00407 0.00000 -0.01130 -0.01144 -1.57476 D14 0.18787 0.00385 0.00000 -0.14739 -0.14758 0.04029 D15 -1.81660 0.00453 0.00000 -0.11997 -0.11984 -1.93645 D16 2.50562 0.00447 0.00000 -0.05719 -0.05734 2.44828 D17 -1.92056 0.00282 0.00000 -0.15207 -0.15320 -2.07375 D18 2.35816 0.00350 0.00000 -0.12465 -0.12547 2.23269 D19 0.39719 0.00344 0.00000 -0.06186 -0.06296 0.33424 D20 0.77557 0.00066 0.00000 0.10078 0.10011 0.87568 D21 3.00921 0.00043 0.00000 0.12595 0.12517 3.13438 D22 -1.24754 0.00252 0.00000 0.11787 0.11765 -1.12989 D23 2.99433 -0.00011 0.00000 0.11832 0.11843 3.11276 D24 -1.05522 -0.00035 0.00000 0.14349 0.14349 -0.91173 D25 0.97122 0.00175 0.00000 0.13541 0.13597 1.10719 D26 -1.10974 0.00075 0.00000 0.11280 0.11294 -0.99680 D27 1.12389 0.00052 0.00000 0.13796 0.13801 1.26189 D28 -3.13286 0.00261 0.00000 0.12989 0.13049 -3.00237 D29 -2.95987 -0.00056 0.00000 0.05904 0.05975 -2.90011 D30 0.37123 -0.00217 0.00000 0.09540 0.09646 0.46769 D31 -0.76014 -0.00284 0.00000 0.04305 0.04333 -0.71681 D32 2.57095 -0.00445 0.00000 0.07941 0.08004 2.65099 D33 1.08843 0.00125 0.00000 0.06830 0.06732 1.15574 D34 -1.86366 -0.00036 0.00000 0.10466 0.10402 -1.75964 D35 0.18365 0.00634 0.00000 -0.03099 -0.03065 0.15299 D36 2.21936 0.00431 0.00000 -0.12498 -0.12495 2.09441 D37 -2.00997 0.00348 0.00000 -0.20502 -0.20522 -2.21519 D38 2.37297 0.00646 0.00000 -0.05448 -0.05384 2.31913 D39 -1.87451 0.00443 0.00000 -0.14846 -0.14813 -2.02264 D40 0.17935 0.00360 0.00000 -0.22851 -0.22840 -0.04906 D41 -1.68697 0.00636 0.00000 -0.00424 -0.00431 -1.69128 D42 0.34874 0.00432 0.00000 -0.09822 -0.09860 0.25013 D43 2.40260 0.00350 0.00000 -0.17827 -0.17888 2.22372 D44 -1.21598 0.00166 0.00000 0.03272 0.03351 -1.18247 D45 2.80000 0.00162 0.00000 0.04227 0.04291 2.84291 D46 0.64929 0.00319 0.00000 0.04509 0.04542 0.69472 D47 2.96660 0.00110 0.00000 0.08730 0.08818 3.05478 D48 0.69940 0.00106 0.00000 0.09685 0.09758 0.79698 D49 -1.45131 0.00263 0.00000 0.09967 0.10010 -1.35122 D50 0.86859 0.00124 0.00000 0.05508 0.05509 0.92369 D51 -1.39861 0.00120 0.00000 0.06463 0.06449 -1.33412 D52 2.73386 0.00277 0.00000 0.06745 0.06701 2.80087 D53 0.86665 -0.00662 0.00000 0.00953 0.00921 0.87586 D54 -1.14458 -0.00732 0.00000 0.03372 0.03192 -1.11266 D55 -3.11654 -0.00515 0.00000 0.09069 0.09178 -3.02476 D56 1.15541 -0.00585 0.00000 0.11488 0.11449 1.26990 D57 -1.10648 -0.00582 0.00000 0.06674 0.06700 -1.03947 D58 -3.11771 -0.00651 0.00000 0.09093 0.08971 -3.02800 D59 0.32813 -0.00066 0.00000 -0.07290 -0.07254 0.25559 D60 -1.85765 -0.00129 0.00000 -0.10053 -0.10034 -1.95800 D61 2.37479 -0.00045 0.00000 -0.06476 -0.06461 2.31018 D62 2.62083 -0.00173 0.00000 -0.09097 -0.09065 2.53018 D63 0.43505 -0.00236 0.00000 -0.11860 -0.11845 0.31659 D64 -1.61570 -0.00152 0.00000 -0.08284 -0.08272 -1.69842 D65 -1.67782 -0.00119 0.00000 -0.04476 -0.04448 -1.72230 D66 2.41958 -0.00182 0.00000 -0.07239 -0.07228 2.34730 D67 0.36884 -0.00098 0.00000 -0.03662 -0.03655 0.33228 D68 -2.59947 0.00174 0.00000 0.02094 0.02187 -2.57760 D69 -0.68091 0.00229 0.00000 0.00919 0.00922 -0.67170 D70 1.42162 0.00355 0.00000 0.03729 0.03832 1.45993 D71 2.15782 -0.00132 0.00000 0.07304 0.07091 2.22874 D72 0.06688 -0.00011 0.00000 0.06208 0.06247 0.12935 D73 -2.07047 0.00114 0.00000 0.07955 0.07872 -1.99175 D74 -1.27001 -0.00249 0.00000 0.03167 0.03178 -1.23822 D75 2.76799 -0.00201 0.00000 0.04453 0.04430 2.81229 D76 0.76486 -0.00405 0.00000 0.02133 0.02161 0.78647 D77 1.57532 0.00136 0.00000 -0.06278 -0.06340 1.51192 D78 -2.51861 0.00229 0.00000 -0.04914 -0.04937 -2.56798 D79 -0.50303 0.00282 0.00000 -0.05832 -0.05945 -0.56248 Item Value Threshold Converged? Maximum Force 0.008856 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.308104 0.001800 NO RMS Displacement 0.073251 0.001200 NO Predicted change in Energy= 8.671210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482665 0.735576 -0.063046 2 6 0 2.371634 1.154472 -1.514785 3 6 0 2.271871 -1.428306 -1.246244 4 6 0 2.398300 -0.601266 0.052586 5 1 0 2.648532 1.452952 0.718088 6 1 0 2.437864 2.211757 -1.800864 7 1 0 1.967078 -2.446061 -0.969694 8 1 0 2.627385 -1.159973 0.946880 9 6 0 0.974596 0.512915 -1.877624 10 1 0 0.241231 1.124504 -2.390964 11 1 0 0.472188 0.322277 -0.887520 12 6 0 1.332531 -0.878760 -2.378089 13 1 0 1.942236 -0.709860 -3.305005 14 1 0 0.583545 -1.585863 -2.734095 15 6 0 3.674057 -1.120980 -1.845332 16 6 0 3.604623 0.425289 -2.201081 17 6 0 5.621937 -0.150883 -1.207508 18 1 0 4.038718 -1.779868 -2.643585 19 1 0 3.623654 0.654324 -3.281549 20 1 0 6.208858 -0.509488 -2.069005 21 1 0 6.203789 0.151781 -0.329664 22 8 0 4.664890 -1.126447 -0.776335 23 8 0 4.825888 0.966448 -1.658665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515040 0.000000 3 C 2.475233 2.598617 0.000000 4 C 1.344483 2.353716 1.544972 0.000000 5 H 1.073458 2.269688 3.507439 2.173781 0.000000 6 H 2.280598 1.097306 3.685813 3.368967 2.639183 7 H 3.348232 3.663963 1.097818 2.152737 4.302940 8 H 2.152673 3.388489 2.237898 1.079072 2.623008 9 C 2.369925 1.579545 2.418657 2.644625 3.228538 10 H 3.254918 2.303738 3.456982 3.688112 3.945781 11 H 2.211920 2.166542 2.536155 2.333803 2.931362 12 C 3.047673 2.441118 1.570170 2.668529 4.093294 13 H 3.590494 2.620116 2.205294 3.390163 4.621893 14 H 4.016247 3.491907 2.255874 3.468192 5.041442 15 C 2.835976 2.642584 1.555469 2.345155 3.774646 16 C 2.434391 1.588386 2.474622 2.754640 3.239097 17 C 3.456969 3.516083 3.585562 3.490347 3.888618 18 H 3.925295 3.558611 2.279892 3.368889 4.866682 19 H 3.415731 2.222421 3.210472 3.767552 4.193538 20 H 4.411187 4.219029 4.125655 4.362330 4.928993 21 H 3.776065 4.134648 4.335525 3.898069 3.928190 22 O 2.956014 3.317668 2.457331 2.469890 3.598930 23 O 2.844292 2.465647 3.525329 3.358466 3.259834 6 7 8 9 10 6 H 0.000000 7 H 4.754761 0.000000 8 H 4.353685 2.400684 0.000000 9 C 2.243459 3.250369 3.675335 0.000000 10 H 2.521019 4.212778 4.696144 1.084152 0.000000 11 H 2.875450 3.147244 3.194834 1.126527 1.719667 12 C 3.332603 2.200605 3.579266 1.521624 2.281265 13 H 3.323242 2.910101 4.330192 2.113983 2.663416 14 H 4.327971 2.401503 4.231813 2.300289 2.753363 15 C 3.554896 2.331600 2.982196 3.155589 4.138141 16 C 2.170937 3.527395 3.657554 2.651290 3.440547 17 C 4.009047 4.322314 3.824525 4.742094 5.655014 18 H 4.382464 2.745435 3.907374 3.902870 4.787495 19 H 2.454409 4.207292 4.707848 3.001417 3.529164 20 H 4.658054 4.790772 4.727117 5.336612 6.195657 21 H 4.537634 5.010803 4.017577 5.465442 6.383357 22 O 4.141607 3.009478 2.668711 4.185524 5.219441 23 O 2.696975 4.504742 4.017953 3.884081 4.645463 11 12 13 14 15 11 H 0.000000 12 C 2.098684 0.000000 13 H 3.011741 1.122248 0.000000 14 H 2.657675 1.089824 1.714456 0.000000 15 C 3.640379 2.413554 2.301927 3.249197 0.000000 16 C 3.398264 2.625695 2.295809 3.668207 1.588183 17 C 5.181331 4.505449 4.272253 5.456650 2.267630 18 H 4.496990 2.864600 2.444919 3.461799 1.097415 19 H 3.971569 2.901004 2.165344 3.815810 2.284067 20 H 5.915836 4.900046 4.446561 5.765854 2.617091 21 H 5.761208 5.383977 5.268388 6.355143 3.211964 22 O 4.437331 3.705614 3.739058 4.549864 1.457578 23 O 4.468146 4.015707 3.719663 5.066391 2.391426 16 17 18 19 20 16 C 0.000000 17 C 2.321361 0.000000 18 H 2.290626 2.687470 0.000000 19 H 1.104641 2.990508 2.550406 0.000000 20 H 2.770071 1.102383 2.579441 3.083505 0.000000 21 H 3.214448 1.095796 3.711204 3.952629 1.860809 22 O 2.358378 1.433030 2.075011 3.245214 2.106055 23 O 1.441721 1.444183 3.021913 2.043659 2.063825 21 22 23 21 H 0.000000 22 O 2.049779 0.000000 23 O 2.080514 2.276979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538151 -0.737301 1.435751 2 6 0 0.791025 -1.289683 0.047849 3 6 0 0.837064 1.308387 0.074653 4 6 0 0.596777 0.605889 1.429532 5 1 0 0.306584 -1.380519 2.263374 6 1 0 0.763631 -2.370434 -0.140054 7 1 0 1.103259 2.353613 0.279221 8 1 0 0.277816 1.242231 2.240537 9 6 0 2.209225 -0.657893 -0.242864 10 1 0 2.994553 -1.300764 -0.624125 11 1 0 2.613270 -0.364324 0.766902 12 6 0 1.885485 0.672697 -0.906236 13 1 0 1.368401 0.404632 -1.865509 14 1 0 2.657246 1.357545 -1.257071 15 6 0 -0.498516 0.917943 -0.620519 16 6 0 -0.378995 -0.653412 -0.817705 17 6 0 -2.487615 -0.025672 -0.077179 18 1 0 -0.792796 1.490824 -1.509072 19 1 0 -0.292881 -0.984197 -1.868132 20 1 0 -2.993903 0.237941 -1.020275 21 1 0 -3.146905 -0.255193 0.767467 22 8 0 -1.586378 1.005133 0.345653 23 8 0 -1.640357 -1.164770 -0.342272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295958 1.1650615 1.0733176 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.2109783206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997065 -0.075270 0.011837 -0.007495 Ang= -8.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.534616597143E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9986 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 0.003522594 0.000638512 -0.000741320 2 6 0.001620938 -0.005575024 -0.002897965 3 6 0.008934236 0.002265867 0.005724347 4 6 -0.001200430 -0.004725047 0.003159636 5 1 -0.000174949 0.000357414 0.000261258 6 1 -0.002161159 0.002543873 0.008011010 7 1 0.009012514 -0.005032136 -0.005216514 8 1 -0.006375461 -0.000675686 0.001841203 9 6 0.000420206 -0.003374894 0.010720608 10 1 0.007439897 0.000626249 -0.011611174 11 1 -0.011971125 0.007810817 -0.004288096 12 6 0.011245789 0.004186637 -0.004452495 13 1 -0.007460987 -0.008126234 -0.004689167 14 1 -0.008111101 0.003837328 0.010237757 15 6 -0.010175086 0.004581917 0.005288168 16 6 -0.006541612 0.004456414 -0.008717819 17 6 0.004752546 0.002114514 0.006330120 18 1 -0.003215453 0.000042604 -0.000761668 19 1 0.001028239 -0.002357691 -0.000088623 20 1 0.001551271 -0.001310713 0.002125733 21 1 -0.001345085 0.001707699 -0.000005426 22 8 0.008015589 -0.008237917 -0.010184855 23 8 0.001188629 0.004245496 -0.000044716 ------------------------------------------------------------------- Cartesian Forces: Max 0.011971125 RMS 0.005566223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007365868 RMS 0.002788093 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00755 0.00992 0.01387 0.01429 Eigenvalues --- 0.01622 0.02048 0.02292 0.02548 0.02990 Eigenvalues --- 0.03152 0.03340 0.03508 0.03628 0.03955 Eigenvalues --- 0.04071 0.04279 0.04722 0.05021 0.05394 Eigenvalues --- 0.05420 0.05716 0.06306 0.06612 0.06923 Eigenvalues --- 0.07071 0.07653 0.07927 0.08415 0.08503 Eigenvalues --- 0.08862 0.09357 0.09509 0.09600 0.10288 Eigenvalues --- 0.13589 0.13739 0.17193 0.19548 0.20335 Eigenvalues --- 0.21968 0.23112 0.23863 0.24259 0.25092 Eigenvalues --- 0.25172 0.25492 0.25569 0.25682 0.26226 Eigenvalues --- 0.26745 0.27096 0.27329 0.28718 0.29598 Eigenvalues --- 0.30074 0.30168 0.32037 0.33854 0.34179 Eigenvalues --- 0.41806 0.46774 0.63913 Eigenvectors required to have negative eigenvalues: D63 D64 D66 D60 D62 1 -0.20391 -0.18821 -0.18415 -0.17276 -0.17023 D67 D71 D73 D24 D61 1 -0.16845 0.16808 0.16248 0.15840 -0.15706 RFO step: Lambda0=7.942984915D-03 Lambda=-2.47313991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.09503259 RMS(Int)= 0.01818938 Iteration 2 RMS(Cart)= 0.01643551 RMS(Int)= 0.00359295 Iteration 3 RMS(Cart)= 0.00051129 RMS(Int)= 0.00357185 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00357185 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00357185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86301 0.00218 0.00000 0.00017 -0.00053 2.86248 R2 2.54071 0.00507 0.00000 0.00880 0.00702 2.54772 R3 2.02854 0.00040 0.00000 0.00053 0.00053 2.02907 R4 2.07361 0.00023 0.00000 0.00304 0.00304 2.07665 R5 2.98491 0.00069 0.00000 -0.00736 -0.00514 2.97977 R6 3.00162 0.00009 0.00000 -0.00434 -0.00441 2.99721 R7 2.91957 0.00221 0.00000 -0.00235 -0.00312 2.91646 R8 2.07458 0.00085 0.00000 0.00053 0.00053 2.07511 R9 2.96719 0.00576 0.00000 0.08105 0.08133 3.04852 R10 2.93941 -0.00276 0.00000 -0.02192 -0.02291 2.91650 R11 2.03915 0.00052 0.00000 0.00231 0.00231 2.04146 R12 2.04875 0.00082 0.00000 0.01296 0.01296 2.06171 R13 2.12883 0.00025 0.00000 -0.00368 -0.00368 2.12515 R14 2.87545 0.00041 0.00000 -0.01651 -0.01343 2.86202 R15 2.12074 -0.00140 0.00000 -0.02300 -0.02300 2.09774 R16 2.05947 -0.00026 0.00000 -0.00041 -0.00041 2.05906 R17 3.00123 0.00207 0.00000 -0.00475 -0.01484 2.98639 R18 2.07381 -0.00054 0.00000 0.00445 0.00445 2.07826 R19 2.75442 0.00278 0.00000 -0.00895 -0.01251 2.74191 R20 2.08747 -0.00038 0.00000 -0.00331 -0.00331 2.08416 R21 2.72446 0.00645 0.00000 0.01261 0.01205 2.73651 R22 2.08320 -0.00041 0.00000 0.00186 0.00186 2.08506 R23 2.07075 -0.00025 0.00000 -0.00238 -0.00238 2.06837 R24 2.70803 0.00171 0.00000 0.00254 0.00796 2.71599 R25 2.72911 0.00432 0.00000 -0.00693 0.00123 2.73034 A1 1.93129 0.00071 0.00000 -0.00512 -0.00571 1.92558 A2 2.12213 -0.00036 0.00000 0.00479 0.00469 2.12682 A3 2.22888 -0.00036 0.00000 -0.00139 -0.00174 2.22714 A4 2.10808 -0.00128 0.00000 0.01776 0.01631 2.12438 A5 1.74430 0.00165 0.00000 0.02050 0.02183 1.76613 A6 1.80308 0.00148 0.00000 -0.03088 -0.03086 1.77222 A7 1.96584 -0.00095 0.00000 -0.03044 -0.02906 1.93678 A8 1.85754 0.00070 0.00000 -0.00269 0.00033 1.85787 A9 1.98324 -0.00164 0.00000 0.03017 0.02539 2.00863 A10 1.88306 0.00005 0.00000 -0.01035 -0.01260 1.87047 A11 2.05737 -0.00212 0.00000 -0.01346 -0.01124 2.04613 A12 1.71556 0.00394 0.00000 0.06645 0.06487 1.78042 A13 1.91767 0.00218 0.00000 0.02709 0.02931 1.94698 A14 2.12995 -0.00165 0.00000 0.00652 0.00967 2.13962 A15 1.76451 -0.00278 0.00000 -0.07720 -0.08144 1.68307 A16 2.05454 -0.00144 0.00000 0.00934 0.00902 2.06356 A17 2.18069 0.00083 0.00000 -0.00058 -0.00117 2.17952 A18 2.02298 0.00077 0.00000 -0.01074 -0.01037 2.01261 A19 2.06909 -0.00110 0.00000 -0.01656 -0.01552 2.05357 A20 1.83515 0.00373 0.00000 0.06629 0.06526 1.90041 A21 1.81211 -0.00089 0.00000 -0.00878 -0.01002 1.80209 A22 1.78231 -0.00190 0.00000 -0.06518 -0.06463 1.71767 A23 2.11686 -0.00027 0.00000 0.00149 0.00134 2.11821 A24 1.81234 0.00163 0.00000 0.04286 0.04231 1.85466 A25 1.79645 0.00334 0.00000 0.01584 0.01418 1.81062 A26 1.89973 -0.00169 0.00000 -0.02477 -0.02547 1.87426 A27 2.00373 -0.00226 0.00000 -0.05112 -0.05021 1.95352 A28 1.83569 0.00212 0.00000 0.03593 0.03605 1.87174 A29 1.77340 0.00274 0.00000 0.08269 0.08305 1.85645 A30 1.81236 0.00071 0.00000 0.01022 0.00571 1.81807 A31 2.05000 -0.00002 0.00000 -0.02389 -0.02315 2.02685 A32 1.90665 0.00118 0.00000 0.01487 0.02073 1.92739 A33 2.02211 -0.00059 0.00000 -0.03068 -0.02912 1.99299 A34 1.76976 -0.00020 0.00000 0.05104 0.04185 1.81161 A35 1.88109 -0.00097 0.00000 -0.00849 -0.00568 1.87541 A36 1.96504 0.00090 0.00000 0.03066 0.02505 1.99009 A37 1.91857 -0.00059 0.00000 0.02592 0.02617 1.94474 A38 1.89936 -0.00041 0.00000 -0.05084 -0.03916 1.86020 A39 2.00447 -0.00046 0.00000 -0.01648 -0.01396 1.99051 A40 1.81743 -0.00043 0.00000 0.01301 0.00354 1.82097 A41 1.84998 0.00101 0.00000 -0.00982 -0.00889 1.84109 A42 2.01883 -0.00034 0.00000 -0.00082 -0.00075 2.01809 A43 1.94900 -0.00155 0.00000 -0.04236 -0.04148 1.90752 A44 1.87655 0.00117 0.00000 0.01085 0.01100 1.88756 A45 1.87718 0.00242 0.00000 0.02901 0.02961 1.90679 A46 1.90631 0.00044 0.00000 -0.00485 -0.00374 1.90257 A47 1.82613 -0.00237 0.00000 0.00926 0.00602 1.83215 A48 1.80366 0.00529 0.00000 0.07646 0.05881 1.86247 A49 1.86926 0.00210 0.00000 0.01231 -0.00079 1.86847 A50 3.80018 0.00108 0.00000 -0.03529 -0.03603 3.76414 A51 2.36819 -0.00428 0.00000 -0.09557 -0.09458 2.27361 D1 -3.12220 0.00049 0.00000 0.02223 0.02538 -3.09683 D2 0.99676 0.00115 0.00000 0.03424 0.03508 1.03184 D3 -1.05164 0.00185 0.00000 0.00432 0.01030 -1.04134 D4 -0.02265 0.00044 0.00000 -0.01830 -0.01779 -0.04044 D5 -2.18687 0.00109 0.00000 -0.00629 -0.00809 -2.19496 D6 2.04792 0.00180 0.00000 -0.03621 -0.03287 2.01505 D7 0.04273 0.00088 0.00000 -0.03143 -0.03195 0.01078 D8 2.93565 0.00171 0.00000 -0.04253 -0.04538 2.89027 D9 -3.05360 0.00093 0.00000 0.01204 0.01415 -3.03944 D10 -0.16068 0.00176 0.00000 0.00094 0.00072 -0.15996 D11 2.30044 0.00448 0.00000 0.02339 0.02301 2.32345 D12 0.32370 0.00480 0.00000 0.06699 0.06717 0.39087 D13 -1.57476 0.00204 0.00000 0.00001 -0.00001 -1.57477 D14 0.04029 0.00546 0.00000 0.00499 0.00509 0.04537 D15 -1.93645 0.00578 0.00000 0.04859 0.04924 -1.88720 D16 2.44828 0.00302 0.00000 -0.01840 -0.01794 2.43034 D17 -2.07375 0.00649 0.00000 0.00911 0.00823 -2.06552 D18 2.23269 0.00680 0.00000 0.05271 0.05239 2.28508 D19 0.33424 0.00404 0.00000 -0.01427 -0.01479 0.31944 D20 0.87568 -0.00035 0.00000 0.14692 0.14532 1.02100 D21 3.13438 -0.00074 0.00000 0.17116 0.17051 -2.97830 D22 -1.12989 -0.00009 0.00000 0.14492 0.15157 -0.97832 D23 3.11276 -0.00064 0.00000 0.14895 0.14749 -3.02293 D24 -0.91173 -0.00103 0.00000 0.17319 0.17268 -0.73905 D25 1.10719 -0.00038 0.00000 0.14695 0.15374 1.26093 D26 -0.99680 -0.00242 0.00000 0.12804 0.12728 -0.86953 D27 1.26189 -0.00281 0.00000 0.15228 0.15246 1.41436 D28 -3.00237 -0.00215 0.00000 0.12604 0.13352 -2.86885 D29 -2.90011 -0.00236 0.00000 0.03047 0.02728 -2.87283 D30 0.46769 -0.00316 0.00000 0.03942 0.03845 0.50614 D31 -0.71681 -0.00097 0.00000 0.04813 0.04768 -0.66914 D32 2.65099 -0.00177 0.00000 0.05708 0.05884 2.70983 D33 1.15574 -0.00255 0.00000 -0.00701 -0.01344 1.14231 D34 -1.75964 -0.00335 0.00000 0.00194 -0.00227 -1.76191 D35 0.15299 0.00265 0.00000 -0.01992 -0.01981 0.13318 D36 2.09441 0.00591 0.00000 0.01824 0.01709 2.11150 D37 -2.21519 0.00693 0.00000 0.07565 0.07477 -2.14043 D38 2.31913 0.00295 0.00000 -0.02099 -0.02044 2.29870 D39 -2.02264 0.00621 0.00000 0.01717 0.01647 -2.00617 D40 -0.04906 0.00723 0.00000 0.07457 0.07414 0.02509 D41 -1.69128 0.00041 0.00000 -0.04726 -0.04428 -1.73556 D42 0.25013 0.00367 0.00000 -0.00909 -0.00738 0.24276 D43 2.22372 0.00469 0.00000 0.04831 0.05030 2.27402 D44 -1.18247 0.00191 0.00000 0.14925 0.15064 -1.03183 D45 2.84291 0.00211 0.00000 0.19956 0.20093 3.04384 D46 0.69472 0.00244 0.00000 0.21652 0.20879 0.90351 D47 3.05478 -0.00041 0.00000 0.10754 0.10883 -3.11957 D48 0.79698 -0.00022 0.00000 0.15785 0.15912 0.95609 D49 -1.35122 0.00012 0.00000 0.17481 0.16698 -1.18424 D50 0.92369 0.00011 0.00000 0.13384 0.13292 1.05661 D51 -1.33412 0.00031 0.00000 0.18415 0.18321 -1.15091 D52 2.80087 0.00064 0.00000 0.20111 0.19107 2.99194 D53 0.87586 -0.00279 0.00000 -0.01151 -0.01300 0.86286 D54 -1.11266 -0.00306 0.00000 -0.00392 -0.00460 -1.11727 D55 -3.02476 -0.00577 0.00000 -0.04553 -0.04641 -3.07117 D56 1.26990 -0.00604 0.00000 -0.03793 -0.03801 1.23189 D57 -1.03947 -0.00710 0.00000 -0.09554 -0.09652 -1.13599 D58 -3.02800 -0.00737 0.00000 -0.08794 -0.08812 -3.11612 D59 0.25559 -0.00181 0.00000 -0.20534 -0.20626 0.04933 D60 -1.95800 -0.00138 0.00000 -0.25468 -0.25386 -2.21186 D61 2.31018 -0.00210 0.00000 -0.24280 -0.23848 2.07170 D62 2.53018 -0.00167 0.00000 -0.25107 -0.25228 2.27790 D63 0.31659 -0.00125 0.00000 -0.30041 -0.29989 0.01670 D64 -1.69842 -0.00197 0.00000 -0.28853 -0.28450 -1.98293 D65 -1.72230 -0.00324 0.00000 -0.24286 -0.24667 -1.96898 D66 2.34730 -0.00281 0.00000 -0.29220 -0.29428 2.05302 D67 0.33228 -0.00353 0.00000 -0.28032 -0.27890 0.05339 D68 -2.57760 0.00216 0.00000 0.21134 0.21987 -2.35772 D69 -0.67170 0.00326 0.00000 0.25013 0.25350 -0.41819 D70 1.45993 0.00206 0.00000 0.23726 0.23895 1.69889 D71 2.22874 0.00102 0.00000 0.21696 0.21098 2.43972 D72 0.12935 0.00040 0.00000 0.19914 0.19912 0.32848 D73 -1.99175 0.00066 0.00000 0.21621 0.21746 -1.77429 D74 -1.23822 -0.00389 0.00000 -0.14409 -0.14433 -1.38255 D75 2.81229 -0.00416 0.00000 -0.13469 -0.13555 2.67674 D76 0.78647 -0.00461 0.00000 -0.14653 -0.14791 0.63856 D77 1.51192 0.00112 0.00000 -0.07772 -0.07853 1.43339 D78 -2.56798 0.00175 0.00000 -0.07467 -0.07456 -2.64254 D79 -0.56248 0.00354 0.00000 -0.03879 -0.03900 -0.60147 Item Value Threshold Converged? Maximum Force 0.007366 0.000450 NO RMS Force 0.002788 0.000300 NO Maximum Displacement 0.467365 0.001800 NO RMS Displacement 0.103973 0.001200 NO Predicted change in Energy=-1.166251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454333 0.785240 -0.071379 2 6 0 2.338948 1.155201 -1.535728 3 6 0 2.313448 -1.427036 -1.191232 4 6 0 2.430815 -0.554624 0.076429 5 1 0 2.617352 1.525563 0.689056 6 1 0 2.380329 2.200401 -1.872558 7 1 0 2.032344 -2.437088 -0.864738 8 1 0 2.714834 -1.082012 0.975446 9 6 0 0.956215 0.496080 -1.909878 10 1 0 0.243190 1.099948 -2.473122 11 1 0 0.351781 0.360484 -0.971287 12 6 0 1.346662 -0.893862 -2.367453 13 1 0 1.967734 -0.777477 -3.280138 14 1 0 0.569885 -1.616834 -2.614793 15 6 0 3.644636 -1.126768 -1.912125 16 6 0 3.613874 0.435834 -2.146169 17 6 0 5.638956 -0.193471 -1.189680 18 1 0 3.847440 -1.714418 -2.819334 19 1 0 3.783395 0.736817 -3.193563 20 1 0 6.242270 -0.342783 -2.101344 21 1 0 6.206248 -0.026180 -0.268703 22 8 0 4.764162 -1.319492 -1.009466 23 8 0 4.759221 0.931016 -1.411346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514761 0.000000 3 C 2.483563 2.605239 0.000000 4 C 1.348198 2.351806 1.543322 0.000000 5 H 1.073739 2.272519 3.513642 2.176531 0.000000 6 H 2.291812 1.098914 3.691473 3.375095 2.659596 7 H 3.345280 3.667257 1.098101 2.142019 4.296408 8 H 2.156463 3.384140 2.230391 1.080294 2.625065 9 C 2.389153 1.576826 2.461079 2.687720 3.251718 10 H 3.279719 2.296511 3.509253 3.744799 3.977080 11 H 2.326150 2.213368 2.663032 2.501502 3.040881 12 C 3.052585 2.423851 1.613210 2.695001 4.100063 13 H 3.602083 2.629831 2.214718 3.395682 4.634707 14 H 3.973671 3.460945 2.258886 3.440062 4.998220 15 C 2.908770 2.655913 1.543343 2.398970 3.854389 16 C 2.402369 1.586053 2.464406 2.705657 3.196728 17 C 3.514299 3.581720 3.546926 3.467799 3.951559 18 H 3.967404 3.486818 2.255312 3.425988 4.931470 19 H 3.393638 2.238278 3.294287 3.766980 4.129952 20 H 4.443159 4.218980 4.176068 4.394856 4.941364 21 H 3.843723 4.237573 4.238791 3.827828 4.025591 22 O 3.262701 3.504671 2.459797 2.684903 3.948179 23 O 2.670069 2.433814 3.404506 3.137208 3.058231 6 7 8 9 10 6 H 0.000000 7 H 4.758477 0.000000 8 H 4.358584 2.385016 0.000000 9 C 2.221307 3.294518 3.729371 0.000000 10 H 2.477708 4.277686 4.771015 1.091010 0.000000 11 H 2.883156 3.265280 3.384461 1.124580 1.677530 12 C 3.299675 2.260500 3.616941 1.514517 2.281248 13 H 3.319530 2.931321 4.331385 2.126671 2.673958 14 H 4.289511 2.423695 4.216237 2.260655 2.740019 15 C 3.559507 2.326682 3.033908 3.140263 4.104000 16 C 2.170299 3.520936 3.585611 2.668823 3.451008 17 C 4.100683 4.259936 3.745365 4.787716 5.695124 18 H 4.286561 2.763562 4.010372 3.751345 4.585971 19 H 2.419861 4.308513 4.672322 3.114281 3.630970 20 H 4.629764 4.861974 4.738766 5.355625 6.181314 21 H 4.708256 4.856873 3.853915 5.525311 6.456445 22 O 4.337884 2.955131 2.862869 4.313642 5.332463 23 O 2.735541 4.367925 3.732100 3.860124 4.642245 11 12 13 14 15 11 H 0.000000 12 C 2.124253 0.000000 13 H 3.039252 1.110077 0.000000 14 H 2.580400 1.089609 1.761019 0.000000 15 C 3.733629 2.354199 2.192138 3.191865 0.000000 16 C 3.468036 2.637671 2.338330 3.701206 1.580331 17 C 5.320599 4.505717 4.264851 5.454575 2.317386 18 H 4.465436 2.670468 2.150231 3.285381 1.099768 19 H 4.105619 3.046184 2.365842 4.025083 2.265896 20 H 6.038995 4.933708 4.455353 5.836333 2.719951 21 H 5.909138 5.364066 5.253398 6.308955 3.236354 22 O 4.721534 3.701972 3.642766 4.500827 1.450956 23 O 4.465947 3.986211 3.768784 5.048798 2.393230 16 17 18 19 20 16 C 0.000000 17 C 2.326339 0.000000 18 H 2.265234 2.859822 0.000000 19 H 1.102887 2.885150 2.480464 0.000000 20 H 2.741663 1.103365 2.851684 2.899059 0.000000 21 H 3.233998 1.094534 3.862621 3.873911 1.860137 22 O 2.386719 1.437242 2.066873 3.156040 2.081096 23 O 1.448099 1.444832 3.132426 2.041138 2.073185 21 22 23 21 H 0.000000 22 O 2.073885 0.000000 23 O 2.077437 2.286115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607384 -1.058319 1.241251 2 6 0 0.891440 -1.246549 -0.234684 3 6 0 0.730471 1.275113 0.399807 4 6 0 0.537200 0.254257 1.541009 5 1 0 0.412198 -1.890241 1.891423 6 1 0 0.945663 -2.245311 -0.689816 7 1 0 0.917439 2.251404 0.866419 8 1 0 0.133465 0.657705 2.458213 9 6 0 2.263793 -0.484082 -0.381899 10 1 0 3.064210 -0.983154 -0.930135 11 1 0 2.761436 -0.432543 0.625263 12 6 0 1.840616 0.930547 -0.718808 13 1 0 1.322706 0.894221 -1.699991 14 1 0 2.594613 1.713108 -0.798400 15 6 0 -0.501260 1.000616 -0.488672 16 6 0 -0.355395 -0.520150 -0.892949 17 6 0 -2.500071 -0.103518 -0.093804 18 1 0 -0.645628 1.681440 -1.340216 19 1 0 -0.400415 -0.702594 -1.979709 20 1 0 -3.016039 0.124401 -1.042089 21 1 0 -3.146593 -0.404900 0.736367 22 8 0 -1.715519 1.032770 0.304936 23 8 0 -1.537995 -1.151649 -0.345541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191307 1.1641288 1.0536465 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2642612054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995370 -0.093693 0.003494 -0.021142 Ang= -11.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.594932372393E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9984 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 0.002841764 -0.006643993 -0.001680794 2 6 -0.001743798 -0.004173077 -0.000803531 3 6 -0.005218609 0.011980856 -0.003685933 4 6 0.001020430 -0.001358930 -0.002056930 5 1 -0.001298374 0.000297872 0.000059569 6 1 -0.001121275 0.003033823 0.009475154 7 1 0.007207488 -0.003478696 -0.008307139 8 1 -0.007466948 -0.000279219 0.002100762 9 6 0.000516461 0.000364896 0.008728355 10 1 0.009681774 -0.000920471 -0.012359638 11 1 -0.001058490 0.004549549 -0.001246636 12 6 0.006777876 -0.007479326 0.016306325 13 1 -0.010135559 -0.006871562 -0.008928595 14 1 -0.004876507 0.003134197 0.004779021 15 6 0.004351962 0.004813589 0.009278495 16 6 -0.003305256 0.008322340 -0.009150834 17 6 -0.002150827 0.001808976 -0.002769750 18 1 -0.000219222 -0.001792022 0.000537528 19 1 -0.001699408 -0.001871881 -0.001588533 20 1 0.002082767 -0.000250671 0.001853858 21 1 -0.002939819 0.000004060 0.000885842 22 8 0.003803975 -0.003360689 -0.001984336 23 8 0.004949597 0.000170376 0.000557740 ------------------------------------------------------------------- Cartesian Forces: Max 0.016306325 RMS 0.005324401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007161916 RMS 0.002478555 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00448 0.00551 0.01000 0.01381 0.01472 Eigenvalues --- 0.01619 0.02050 0.02296 0.02556 0.03007 Eigenvalues --- 0.03162 0.03389 0.03515 0.03649 0.03967 Eigenvalues --- 0.04094 0.04276 0.04734 0.05027 0.05421 Eigenvalues --- 0.05478 0.05720 0.06340 0.06625 0.06926 Eigenvalues --- 0.07154 0.07690 0.07947 0.08439 0.08534 Eigenvalues --- 0.08889 0.09337 0.09527 0.09623 0.10464 Eigenvalues --- 0.13778 0.13866 0.17599 0.19656 0.20710 Eigenvalues --- 0.22094 0.23159 0.23972 0.24231 0.25094 Eigenvalues --- 0.25191 0.25516 0.25607 0.25727 0.26732 Eigenvalues --- 0.26956 0.26989 0.27372 0.28636 0.29636 Eigenvalues --- 0.30167 0.30331 0.32153 0.33921 0.34429 Eigenvalues --- 0.41882 0.46825 0.63993 Eigenvectors required to have negative eigenvalues: D63 D64 D66 D73 D67 1 0.24899 0.23502 0.22280 -0.21176 0.20884 D72 D62 D60 D71 D28 1 -0.20141 0.19331 0.18643 -0.18611 -0.17301 RFO step: Lambda0=8.577564494D-03 Lambda=-2.31360022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.10584023 RMS(Int)= 0.02949094 Iteration 2 RMS(Cart)= 0.02722350 RMS(Int)= 0.00394583 Iteration 3 RMS(Cart)= 0.00092633 RMS(Int)= 0.00384323 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00384323 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00384323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00191 0.00000 0.00331 0.00257 2.86506 R2 2.54772 -0.00308 0.00000 -0.01209 -0.01345 2.53427 R3 2.02907 0.00005 0.00000 -0.00001 -0.00001 2.02907 R4 2.07665 -0.00006 0.00000 0.00045 0.00045 2.07709 R5 2.97977 -0.00353 0.00000 -0.01422 -0.01369 2.96608 R6 2.99721 0.00047 0.00000 -0.01319 -0.01427 2.98294 R7 2.91646 -0.00197 0.00000 -0.01007 -0.01046 2.90600 R8 2.07511 -0.00112 0.00000 0.00731 0.00731 2.08242 R9 3.04852 -0.00632 0.00000 -0.08118 -0.08014 2.96839 R10 2.91650 0.00356 0.00000 0.01539 0.01585 2.93235 R11 2.04146 -0.00008 0.00000 0.00100 0.00100 2.04246 R12 2.06171 -0.00046 0.00000 -0.00116 -0.00116 2.06055 R13 2.12515 -0.00102 0.00000 -0.00460 -0.00460 2.12054 R14 2.86202 -0.00007 0.00000 0.01721 0.01964 2.88166 R15 2.09774 0.00095 0.00000 -0.00482 -0.00482 2.09292 R16 2.05906 0.00031 0.00000 0.02108 0.02108 2.08015 R17 2.98639 0.00362 0.00000 0.00036 -0.00982 2.97657 R18 2.07826 0.00047 0.00000 0.01202 0.01202 2.09028 R19 2.74191 0.00083 0.00000 -0.03160 -0.03216 2.70975 R20 2.08416 0.00074 0.00000 -0.00681 -0.00681 2.07734 R21 2.73651 0.00299 0.00000 0.02124 0.01775 2.75426 R22 2.08506 -0.00036 0.00000 -0.00183 -0.00183 2.08323 R23 2.06837 -0.00078 0.00000 0.00389 0.00389 2.07226 R24 2.71599 0.00037 0.00000 0.01671 0.02559 2.74158 R25 2.73034 -0.00096 0.00000 -0.02656 -0.02140 2.70893 A1 1.92558 0.00023 0.00000 -0.01241 -0.01252 1.91306 A2 2.12682 -0.00030 0.00000 -0.00002 0.00001 2.12683 A3 2.22714 0.00016 0.00000 0.01259 0.01246 2.23960 A4 2.12438 -0.00099 0.00000 -0.01091 -0.01228 2.11210 A5 1.76613 -0.00291 0.00000 -0.02022 -0.01870 1.74742 A6 1.77222 0.00196 0.00000 -0.02672 -0.02624 1.74598 A7 1.93678 0.00180 0.00000 -0.00713 -0.00657 1.93021 A8 1.85787 -0.00024 0.00000 0.02233 0.02445 1.88232 A9 2.00863 0.00035 0.00000 0.04531 0.03970 2.04833 A10 1.87047 0.00140 0.00000 -0.01214 -0.01338 1.85709 A11 2.04613 -0.00090 0.00000 0.00923 0.00865 2.05478 A12 1.78042 -0.00049 0.00000 0.03449 0.03466 1.81508 A13 1.94698 -0.00239 0.00000 0.00200 0.00445 1.95143 A14 2.13962 -0.00196 0.00000 -0.05505 -0.05262 2.08700 A15 1.68307 0.00438 0.00000 0.02439 0.02023 1.70330 A16 2.06356 0.00117 0.00000 0.00545 0.00473 2.06829 A17 2.17952 -0.00104 0.00000 -0.00550 -0.00751 2.17202 A18 2.01261 0.00045 0.00000 0.02025 0.01900 2.03161 A19 2.05357 -0.00159 0.00000 -0.02603 -0.02414 2.02942 A20 1.90041 -0.00370 0.00000 -0.05361 -0.05395 1.84646 A21 1.80209 0.00426 0.00000 0.04837 0.04603 1.84812 A22 1.71767 0.00372 0.00000 0.07840 0.07819 1.79587 A23 2.11821 -0.00337 0.00000 -0.04594 -0.04469 2.07352 A24 1.85466 0.00018 0.00000 -0.00707 -0.00571 1.84895 A25 1.81062 -0.00113 0.00000 -0.01091 -0.01287 1.79775 A26 1.87426 0.00357 0.00000 0.07651 0.07577 1.95002 A27 1.95352 0.00055 0.00000 0.00610 0.00675 1.96026 A28 1.87174 -0.00131 0.00000 -0.01160 -0.01141 1.86033 A29 1.85645 -0.00180 0.00000 -0.02029 -0.02155 1.83490 A30 1.81807 -0.00051 0.00000 -0.00148 -0.00446 1.81361 A31 2.02685 -0.00128 0.00000 -0.07551 -0.07805 1.94880 A32 1.92739 0.00171 0.00000 0.05101 0.05984 1.98723 A33 1.99299 0.00064 0.00000 -0.02174 -0.02181 1.97119 A34 1.81161 0.00032 0.00000 0.05390 0.04142 1.85302 A35 1.87541 -0.00061 0.00000 0.01031 0.01342 1.88883 A36 1.99009 -0.00164 0.00000 -0.00614 -0.00832 1.98177 A37 1.94474 0.00135 0.00000 0.06842 0.06889 2.01364 A38 1.86020 0.00048 0.00000 -0.04924 -0.04123 1.81897 A39 1.99051 0.00035 0.00000 0.00221 0.00173 1.99224 A40 1.82097 -0.00128 0.00000 -0.03567 -0.05012 1.77084 A41 1.84109 0.00077 0.00000 0.00811 0.01235 1.85344 A42 2.01809 0.00013 0.00000 -0.00777 -0.00783 2.01026 A43 1.90752 0.00072 0.00000 -0.00843 -0.00898 1.89854 A44 1.88756 0.00144 0.00000 0.04806 0.04947 1.93703 A45 1.90679 -0.00202 0.00000 -0.01566 -0.01340 1.89339 A46 1.90257 -0.00156 0.00000 -0.02907 -0.02817 1.87440 A47 1.83215 0.00146 0.00000 0.01576 0.01033 1.84248 A48 1.86247 -0.00021 0.00000 -0.00330 -0.02003 1.84244 A49 1.86847 0.00009 0.00000 -0.03688 -0.05432 1.81416 A50 3.76414 -0.00058 0.00000 -0.00481 -0.00613 3.75801 A51 2.27361 0.00026 0.00000 -0.03790 -0.03794 2.23567 D1 -3.09683 -0.00108 0.00000 -0.02255 -0.01992 -3.11675 D2 1.03184 -0.00033 0.00000 0.01167 0.01204 1.04388 D3 -1.04134 -0.00037 0.00000 -0.02111 -0.01577 -1.05710 D4 -0.04044 -0.00008 0.00000 -0.02011 -0.01983 -0.06027 D5 -2.19496 0.00068 0.00000 0.01411 0.01214 -2.18282 D6 2.01505 0.00064 0.00000 -0.01867 -0.01567 1.99938 D7 0.01078 -0.00081 0.00000 -0.02422 -0.02496 -0.01418 D8 2.89027 0.00196 0.00000 0.07344 0.07034 2.96060 D9 -3.03944 -0.00186 0.00000 -0.02595 -0.02417 -3.06361 D10 -0.15996 0.00090 0.00000 0.07171 0.07113 -0.08883 D11 2.32345 0.00378 0.00000 0.07089 0.07165 2.39510 D12 0.39087 0.00253 0.00000 0.02360 0.02374 0.41461 D13 -1.57477 0.00180 0.00000 0.03024 0.03181 -1.54296 D14 0.04537 0.00588 0.00000 0.10202 0.10228 0.14765 D15 -1.88720 0.00464 0.00000 0.05474 0.05437 -1.83283 D16 2.43034 0.00390 0.00000 0.06137 0.06243 2.49277 D17 -2.06552 0.00455 0.00000 0.04506 0.04424 -2.02128 D18 2.28508 0.00331 0.00000 -0.00223 -0.00367 2.28142 D19 0.31944 0.00257 0.00000 0.00441 0.00440 0.32384 D20 1.02100 -0.00236 0.00000 0.13223 0.12988 1.15088 D21 -2.97830 -0.00209 0.00000 0.19336 0.19295 -2.78535 D22 -0.97832 -0.00022 0.00000 0.20972 0.21781 -0.76051 D23 -3.02293 -0.00256 0.00000 0.11630 0.11335 -2.90958 D24 -0.73905 -0.00230 0.00000 0.17743 0.17643 -0.56262 D25 1.26093 -0.00042 0.00000 0.19380 0.20128 1.46221 D26 -0.86953 -0.00020 0.00000 0.15398 0.15277 -0.71676 D27 1.41436 0.00007 0.00000 0.21511 0.21584 1.63020 D28 -2.86885 0.00194 0.00000 0.23148 0.24070 -2.62815 D29 -2.87283 -0.00122 0.00000 -0.05707 -0.05932 -2.93215 D30 0.50614 -0.00349 0.00000 -0.14190 -0.14323 0.36292 D31 -0.66914 -0.00395 0.00000 -0.05784 -0.05834 -0.72748 D32 2.70983 -0.00621 0.00000 -0.14266 -0.14225 2.56759 D33 1.14231 0.00061 0.00000 -0.00587 -0.01013 1.13218 D34 -1.76191 -0.00165 0.00000 -0.09070 -0.09404 -1.85594 D35 0.13318 0.00648 0.00000 0.10829 0.10811 0.24129 D36 2.11150 0.00594 0.00000 0.12112 0.12026 2.23176 D37 -2.14043 0.00622 0.00000 0.14619 0.14605 -1.99437 D38 2.29870 0.00556 0.00000 0.10075 0.10053 2.39923 D39 -2.00617 0.00502 0.00000 0.11358 0.11268 -1.89349 D40 0.02509 0.00531 0.00000 0.13865 0.13848 0.16356 D41 -1.73556 0.00479 0.00000 0.05182 0.05304 -1.68251 D42 0.24276 0.00424 0.00000 0.06465 0.06519 0.30795 D43 2.27402 0.00453 0.00000 0.08972 0.09098 2.36500 D44 -1.03183 -0.00067 0.00000 0.10858 0.11049 -0.92133 D45 3.04384 -0.00024 0.00000 0.18919 0.18812 -3.05123 D46 0.90351 0.00015 0.00000 0.19054 0.18301 1.08653 D47 -3.11957 -0.00093 0.00000 0.12871 0.13123 -2.98835 D48 0.95609 -0.00050 0.00000 0.20932 0.20885 1.16495 D49 -1.18424 -0.00011 0.00000 0.21067 0.20375 -0.98049 D50 1.05661 -0.00039 0.00000 0.13448 0.13621 1.19282 D51 -1.15091 0.00004 0.00000 0.21509 0.21384 -0.93708 D52 2.99194 0.00043 0.00000 0.21644 0.20873 -3.08251 D53 0.86286 -0.00330 0.00000 -0.07459 -0.07712 0.78575 D54 -1.11727 -0.00628 0.00000 -0.15088 -0.15169 -1.26896 D55 -3.07117 -0.00419 0.00000 -0.10371 -0.10523 3.10678 D56 1.23189 -0.00716 0.00000 -0.18000 -0.17981 1.05208 D57 -1.13599 -0.00108 0.00000 -0.03286 -0.03410 -1.17009 D58 -3.11612 -0.00406 0.00000 -0.10915 -0.10867 3.05839 D59 0.04933 0.00233 0.00000 -0.16458 -0.16356 -0.11423 D60 -2.21186 0.00159 0.00000 -0.25990 -0.25928 -2.47114 D61 2.07170 0.00128 0.00000 -0.24902 -0.24498 1.82672 D62 2.27790 0.00073 0.00000 -0.27705 -0.27715 2.00074 D63 0.01670 -0.00001 0.00000 -0.37237 -0.37288 -0.35617 D64 -1.98293 -0.00032 0.00000 -0.36148 -0.35857 -2.34149 D65 -1.96898 0.00051 0.00000 -0.24175 -0.24626 -2.21523 D66 2.05302 -0.00022 0.00000 -0.33707 -0.34198 1.71104 D67 0.05339 -0.00053 0.00000 -0.32619 -0.32767 -0.27428 D68 -2.35772 0.00075 0.00000 0.20688 0.20917 -2.14855 D69 -0.41819 0.00102 0.00000 0.25260 0.25412 -0.16408 D70 1.69889 0.00163 0.00000 0.26036 0.25788 1.95676 D71 2.43972 -0.00222 0.00000 0.24224 0.23343 2.67314 D72 0.32848 0.00008 0.00000 0.29062 0.28243 0.61091 D73 -1.77429 -0.00006 0.00000 0.30122 0.29826 -1.47603 D74 -1.38255 -0.00310 0.00000 -0.13627 -0.13450 -1.51705 D75 2.67674 -0.00234 0.00000 -0.10931 -0.10933 2.56741 D76 0.63856 -0.00034 0.00000 -0.07640 -0.07577 0.56279 D77 1.43339 0.00213 0.00000 -0.13329 -0.13211 1.30128 D78 -2.64254 0.00222 0.00000 -0.13000 -0.12798 -2.77052 D79 -0.60147 -0.00009 0.00000 -0.15374 -0.15138 -0.75286 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.559019 0.001800 NO RMS Displacement 0.118615 0.001200 NO Predicted change in Energy=-7.039830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437173 0.830608 -0.104257 2 6 0 2.341418 1.162607 -1.580480 3 6 0 2.344067 -1.392787 -1.190302 4 6 0 2.445886 -0.500585 0.058056 5 1 0 2.564512 1.593022 0.641007 6 1 0 2.343697 2.205455 -1.927744 7 1 0 2.149185 -2.414834 -0.827290 8 1 0 2.666708 -1.001410 0.990038 9 6 0 0.979122 0.466711 -1.931861 10 1 0 0.301066 1.029544 -2.574059 11 1 0 0.411929 0.400409 -0.965890 12 6 0 1.328963 -0.968196 -2.311333 13 1 0 1.812571 -0.923099 -3.306676 14 1 0 0.505352 -1.689689 -2.424459 15 6 0 3.650358 -1.093971 -1.972725 16 6 0 3.662989 0.475697 -2.103236 17 6 0 5.626936 -0.225276 -1.187981 18 1 0 3.666399 -1.608166 -2.951944 19 1 0 4.034286 0.843556 -3.070315 20 1 0 6.242397 -0.142190 -2.098794 21 1 0 6.186915 -0.227969 -0.245148 22 8 0 4.845309 -1.445246 -1.262182 23 8 0 4.670832 0.840347 -1.115526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516122 0.000000 3 C 2.476217 2.585011 0.000000 4 C 1.341080 2.337074 1.537787 0.000000 5 H 1.073735 2.273770 3.509608 2.176487 0.000000 6 H 2.285618 1.099150 3.673033 3.358049 2.649965 7 H 3.337456 3.660919 1.101969 2.129840 4.288509 8 H 2.146266 3.375847 2.238561 1.080824 2.619799 9 C 2.366110 1.569583 2.422957 2.654586 3.225165 10 H 3.271461 2.273311 3.457793 3.724188 3.972071 11 H 2.242565 2.163699 2.645575 2.448925 2.939057 12 C 3.055325 2.469723 1.570804 2.660861 4.099113 13 H 3.704202 2.758551 2.232070 3.449786 4.741359 14 H 3.932832 3.495573 2.234316 3.367866 4.940993 15 C 2.943976 2.638053 1.551732 2.434528 3.902639 16 C 2.371604 1.578502 2.462567 2.665642 3.160053 17 C 3.530430 3.588161 3.484296 3.427460 4.003729 18 H 3.945623 3.363580 2.213218 3.431688 4.936705 19 H 3.368744 2.277543 3.375281 3.757184 4.061508 20 H 4.405025 4.145936 4.193606 4.381089 4.903500 21 H 3.898846 4.301704 4.125239 3.763183 4.150071 22 O 3.509903 3.629281 2.502825 2.897006 4.249146 23 O 2.451936 2.397123 3.225882 2.850574 2.844031 6 7 8 9 10 6 H 0.000000 7 H 4.753515 0.000000 8 H 4.347617 2.359720 0.000000 9 C 2.210275 3.300368 3.679786 0.000000 10 H 2.443938 4.281412 4.735381 1.090394 0.000000 11 H 2.813376 3.311021 3.297692 1.122143 1.730408 12 C 3.353936 2.228881 3.562262 1.524909 2.261983 13 H 3.459971 2.913063 4.381488 2.125165 2.575692 14 H 4.335711 2.403949 4.099265 2.262117 2.730997 15 C 3.549028 2.304391 3.123155 3.094010 4.011069 16 C 2.182520 3.503542 3.569701 2.689348 3.439615 17 C 4.151549 4.125411 3.756208 4.757560 5.644526 18 H 4.164401 2.732546 4.111782 3.545017 4.292526 19 H 2.453228 4.381994 4.664829 3.282090 3.770649 20 H 4.554181 4.851393 4.802572 5.301009 6.074394 21 H 4.850052 4.628664 3.809955 5.518033 6.453556 22 O 4.475338 2.897985 3.164773 4.364797 5.338142 23 O 2.817583 4.127710 3.441218 3.799306 4.610637 11 12 13 14 15 11 H 0.000000 12 C 2.127028 0.000000 13 H 3.031955 1.107528 0.000000 14 H 2.550424 1.100766 1.753508 0.000000 15 C 3.705982 2.349329 2.277297 3.232647 0.000000 16 C 3.445085 2.752418 2.613225 3.842233 1.575135 17 C 5.257100 4.504045 4.418734 5.468455 2.297241 18 H 4.309334 2.506701 2.007942 3.205793 1.106130 19 H 4.212653 3.343242 2.848325 4.391792 2.259671 20 H 5.964247 4.986912 4.657484 5.951008 2.764136 21 H 5.853613 5.330737 5.384334 6.258289 3.188825 22 O 4.811350 3.700403 3.694603 4.499541 1.433937 23 O 4.284179 3.983575 4.010055 5.046346 2.348988 16 17 18 19 20 16 C 0.000000 17 C 2.277310 0.000000 18 H 2.250067 2.977860 0.000000 19 H 1.099283 2.687400 2.481994 0.000000 20 H 2.652386 1.102396 3.084269 2.606013 0.000000 21 H 3.212139 1.096594 3.947745 3.709925 1.856459 22 O 2.407337 1.450783 2.066801 3.027493 2.085600 23 O 1.457494 1.433505 3.221263 2.055822 2.098098 21 22 23 21 H 0.000000 22 O 2.077505 0.000000 23 O 2.048747 2.296930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663004 -1.283983 1.002608 2 6 0 0.930100 -1.174095 -0.485750 3 6 0 0.675973 1.158933 0.598079 4 6 0 0.527354 -0.057293 1.527324 5 1 0 0.527461 -2.233378 1.485501 6 1 0 1.048872 -2.072554 -1.107678 7 1 0 0.748400 2.043057 1.251848 8 1 0 0.175379 0.143570 2.529296 9 6 0 2.257364 -0.336482 -0.466654 10 1 0 3.039603 -0.655695 -1.155977 11 1 0 2.719810 -0.519856 0.539191 12 6 0 1.827764 1.126659 -0.469517 13 1 0 1.449312 1.343099 -1.487626 14 1 0 2.595371 1.892395 -0.279481 15 6 0 -0.517979 1.028660 -0.384459 16 6 0 -0.386699 -0.436406 -0.947838 17 6 0 -2.482394 -0.130440 -0.110829 18 1 0 -0.481015 1.800036 -1.176378 19 1 0 -0.629592 -0.530980 -2.015772 20 1 0 -2.996703 0.018565 -1.074447 21 1 0 -3.130186 -0.427004 0.722798 22 8 0 -1.801845 1.098870 0.250310 23 8 0 -1.452359 -1.120691 -0.226443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1357257 1.1837229 1.0429882 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.8414728269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997269 -0.073105 0.000057 -0.010456 Ang= -8.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.625478227037E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9983 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 0.003989376 0.002419409 0.000921551 2 6 0.001290229 -0.000948917 -0.004565617 3 6 0.007165867 -0.002065892 0.004673402 4 6 -0.003187362 -0.010454442 0.005826368 5 1 -0.001035443 0.000003283 0.000245862 6 1 -0.000276088 0.002662623 0.007751176 7 1 0.006013360 -0.003800769 -0.007581785 8 1 -0.004998175 -0.001168527 0.000481966 9 6 -0.001312308 0.000090754 0.002961691 10 1 0.006654809 -0.001380863 -0.008316154 11 1 -0.008385069 0.004400390 -0.004431110 12 6 -0.006157037 0.003792596 0.009295906 13 1 -0.002473370 -0.006974230 -0.003599982 14 1 -0.001499345 0.005930014 0.004908054 15 6 -0.007948363 0.000367182 -0.003506112 16 6 -0.008407742 0.006381371 -0.004865120 17 6 0.007485792 -0.000522618 0.009132918 18 1 0.005268315 -0.002495215 0.001201870 19 1 -0.005430621 -0.000122512 -0.002739059 20 1 0.000051248 -0.000243769 0.001295547 21 1 -0.001133046 -0.001211698 0.000436634 22 8 0.002862617 0.004838547 -0.000879564 23 8 0.011462356 0.000503281 -0.008648442 ------------------------------------------------------------------- Cartesian Forces: Max 0.011462356 RMS 0.004889150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833920 RMS 0.002842580 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00450 0.00563 0.01001 0.01383 0.01490 Eigenvalues --- 0.01628 0.02053 0.02315 0.02559 0.03011 Eigenvalues --- 0.03165 0.03400 0.03509 0.03649 0.03966 Eigenvalues --- 0.04132 0.04294 0.04734 0.05008 0.05384 Eigenvalues --- 0.05512 0.05723 0.06358 0.06601 0.06960 Eigenvalues --- 0.07164 0.07728 0.07948 0.08401 0.08517 Eigenvalues --- 0.08886 0.09517 0.09575 0.09619 0.10549 Eigenvalues --- 0.13688 0.14122 0.17510 0.19696 0.20523 Eigenvalues --- 0.22112 0.23242 0.23923 0.24238 0.25095 Eigenvalues --- 0.25182 0.25506 0.25638 0.25728 0.26423 Eigenvalues --- 0.26776 0.27184 0.27439 0.28715 0.29604 Eigenvalues --- 0.30194 0.30368 0.32265 0.33999 0.34358 Eigenvalues --- 0.41899 0.46876 0.64127 Eigenvectors required to have negative eigenvalues: D63 D66 D60 D64 D27 1 -0.25089 -0.23427 -0.20805 -0.20649 0.19586 D62 D24 D67 D28 D25 1 -0.19031 0.18990 -0.18987 0.18529 0.17932 RFO step: Lambda0=1.634729114D-02 Lambda=-1.81944953D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10864330 RMS(Int)= 0.02664099 Iteration 2 RMS(Cart)= 0.02386749 RMS(Int)= 0.00369740 Iteration 3 RMS(Cart)= 0.00083782 RMS(Int)= 0.00362743 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00362743 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00362743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86506 0.00546 0.00000 0.01856 0.01913 2.88418 R2 2.53427 0.00881 0.00000 0.01453 0.01490 2.54917 R3 2.02907 0.00005 0.00000 -0.00296 -0.00296 2.02611 R4 2.07709 0.00008 0.00000 -0.00113 -0.00113 2.07596 R5 2.96608 0.00347 0.00000 0.00681 0.00901 2.97509 R6 2.98294 0.00249 0.00000 -0.02004 -0.01977 2.96317 R7 2.90600 0.00047 0.00000 -0.01124 -0.01145 2.89454 R8 2.08242 -0.00004 0.00000 -0.00695 -0.00695 2.07547 R9 2.96839 0.00503 0.00000 0.04965 0.04918 3.01757 R10 2.93235 0.00406 0.00000 0.01822 0.01623 2.94858 R11 2.04246 -0.00006 0.00000 -0.00173 -0.00173 2.04074 R12 2.06055 0.00005 0.00000 0.00716 0.00716 2.06771 R13 2.12054 0.00016 0.00000 -0.00498 -0.00498 2.11557 R14 2.88166 -0.00081 0.00000 -0.02251 -0.02015 2.86151 R15 2.09292 0.00187 0.00000 0.02847 0.02847 2.12139 R16 2.08015 -0.00327 0.00000 -0.02543 -0.02543 2.05472 R17 2.97657 0.00407 0.00000 -0.01804 -0.02826 2.94832 R18 2.09028 0.00017 0.00000 0.00425 0.00425 2.09453 R19 2.70975 0.00616 0.00000 -0.01137 -0.01439 2.69536 R20 2.07734 0.00053 0.00000 -0.00114 -0.00114 2.07621 R21 2.75426 0.00883 0.00000 0.04422 0.04269 2.79696 R22 2.08323 -0.00106 0.00000 -0.00403 -0.00403 2.07920 R23 2.07226 -0.00020 0.00000 -0.00374 -0.00374 2.06853 R24 2.74158 0.00061 0.00000 0.02843 0.03427 2.77585 R25 2.70893 0.00157 0.00000 -0.01714 -0.01061 2.69832 A1 1.91306 0.00092 0.00000 0.00300 0.00195 1.91501 A2 2.12683 -0.00022 0.00000 0.00241 0.00300 2.12983 A3 2.23960 -0.00070 0.00000 -0.00588 -0.00558 2.23402 A4 2.11210 -0.00046 0.00000 0.01910 0.01846 2.13056 A5 1.74742 -0.00079 0.00000 -0.01143 -0.01121 1.73621 A6 1.74598 0.00200 0.00000 -0.02145 -0.02079 1.72519 A7 1.93021 0.00045 0.00000 -0.03058 -0.02932 1.90088 A8 1.88232 -0.00040 0.00000 0.01426 0.01709 1.89941 A9 2.04833 -0.00081 0.00000 0.03462 0.02961 2.07794 A10 1.85709 0.00019 0.00000 0.01039 0.01029 1.86738 A11 2.05478 -0.00297 0.00000 -0.05846 -0.05676 1.99802 A12 1.81508 0.00314 0.00000 0.07299 0.06918 1.88426 A13 1.95143 0.00183 0.00000 0.03562 0.03713 1.98856 A14 2.08700 -0.00119 0.00000 -0.02440 -0.02118 2.06582 A15 1.70330 -0.00133 0.00000 -0.04336 -0.04566 1.65764 A16 2.06829 -0.00153 0.00000 0.00945 0.00750 2.07579 A17 2.17202 0.00155 0.00000 0.00296 0.00324 2.17526 A18 2.03161 -0.00002 0.00000 -0.00580 -0.00532 2.02630 A19 2.02942 -0.00113 0.00000 -0.03327 -0.03147 1.99795 A20 1.84646 0.00343 0.00000 0.03680 0.03625 1.88271 A21 1.84812 -0.00057 0.00000 0.01348 0.01031 1.85843 A22 1.79587 -0.00082 0.00000 -0.01243 -0.01233 1.78354 A23 2.07352 0.00010 0.00000 -0.01087 -0.01060 2.06292 A24 1.84895 -0.00042 0.00000 0.01680 0.01722 1.86617 A25 1.79775 0.00455 0.00000 0.04838 0.04537 1.84312 A26 1.95002 -0.00328 0.00000 -0.07632 -0.07652 1.87350 A27 1.96026 -0.00142 0.00000 -0.00398 -0.00266 1.95761 A28 1.86033 0.00006 0.00000 0.00473 0.00598 1.86631 A29 1.83490 0.00195 0.00000 0.03226 0.03149 1.86638 A30 1.81361 0.00089 0.00000 0.00519 -0.00035 1.81325 A31 1.94880 0.00009 0.00000 -0.03920 -0.03853 1.91027 A32 1.98723 0.00028 0.00000 0.01231 0.01990 2.00712 A33 1.97119 0.00008 0.00000 -0.00371 -0.00187 1.96932 A34 1.85302 -0.00116 0.00000 0.03031 0.02250 1.87552 A35 1.88883 -0.00020 0.00000 -0.00108 0.00072 1.88956 A36 1.98177 0.00030 0.00000 0.00545 -0.00126 1.98051 A37 2.01364 -0.00223 0.00000 0.03562 0.03759 2.05123 A38 1.81897 0.00495 0.00000 0.03046 0.03913 1.85810 A39 1.99224 0.00132 0.00000 0.03615 0.03528 2.02752 A40 1.77084 -0.00375 0.00000 -0.07720 -0.08485 1.68599 A41 1.85344 -0.00042 0.00000 -0.05495 -0.05535 1.79809 A42 2.01026 0.00021 0.00000 0.01584 0.01524 2.02550 A43 1.89854 -0.00048 0.00000 -0.04389 -0.04152 1.85702 A44 1.93703 0.00015 0.00000 0.01387 0.01687 1.95390 A45 1.89339 0.00158 0.00000 0.00476 0.00527 1.89866 A46 1.87440 0.00306 0.00000 0.02660 0.02537 1.89977 A47 1.84248 -0.00498 0.00000 -0.01984 -0.02640 1.81607 A48 1.84244 0.00621 0.00000 0.03045 0.01113 1.85357 A49 1.81416 0.00752 0.00000 0.03177 0.02353 1.83768 A50 3.75801 0.00314 0.00000 0.04439 0.04271 3.80073 A51 2.23567 -0.00044 0.00000 0.01447 0.01573 2.25139 D1 -3.11675 0.00051 0.00000 0.00155 0.00292 -3.11382 D2 1.04388 0.00083 0.00000 0.03965 0.03983 1.08372 D3 -1.05710 0.00131 0.00000 0.01308 0.01812 -1.03899 D4 -0.06027 0.00060 0.00000 -0.00418 -0.00427 -0.06454 D5 -2.18282 0.00092 0.00000 0.03392 0.03264 -2.15018 D6 1.99938 0.00140 0.00000 0.00735 0.01092 2.01030 D7 -0.01418 0.00067 0.00000 -0.01857 -0.01806 -0.03224 D8 2.96060 0.00059 0.00000 0.02959 0.02811 2.98871 D9 -3.06361 0.00053 0.00000 -0.01294 -0.01090 -3.07451 D10 -0.08883 0.00045 0.00000 0.03522 0.03528 -0.05355 D11 2.39510 0.00405 0.00000 0.07906 0.07940 2.47450 D12 0.41461 0.00338 0.00000 0.08744 0.08790 0.50252 D13 -1.54296 0.00264 0.00000 0.04735 0.04746 -1.49550 D14 0.14765 0.00485 0.00000 0.07965 0.07932 0.22697 D15 -1.83283 0.00418 0.00000 0.08803 0.08782 -1.74502 D16 2.49277 0.00344 0.00000 0.04794 0.04738 2.54015 D17 -2.02128 0.00566 0.00000 0.05892 0.05795 -1.96334 D18 2.28142 0.00499 0.00000 0.06730 0.06644 2.34786 D19 0.32384 0.00425 0.00000 0.02722 0.02600 0.34984 D20 1.15088 -0.00243 0.00000 0.13515 0.13223 1.28312 D21 -2.78535 -0.00247 0.00000 0.23526 0.23259 -2.55276 D22 -0.76051 -0.00090 0.00000 0.20635 0.21084 -0.54966 D23 -2.90958 -0.00207 0.00000 0.15222 0.15010 -2.75948 D24 -0.56262 -0.00210 0.00000 0.25233 0.25046 -0.31217 D25 1.46221 -0.00054 0.00000 0.22342 0.22871 1.69093 D26 -0.71676 -0.00242 0.00000 0.14948 0.14830 -0.56846 D27 1.63020 -0.00246 0.00000 0.24959 0.24865 1.87885 D28 -2.62815 -0.00089 0.00000 0.22068 0.22691 -2.40124 D29 -2.93215 -0.00256 0.00000 -0.05251 -0.05445 -2.98660 D30 0.36292 -0.00266 0.00000 -0.09751 -0.09743 0.26549 D31 -0.72748 -0.00214 0.00000 -0.03909 -0.03822 -0.76570 D32 2.56759 -0.00224 0.00000 -0.08410 -0.08120 2.48639 D33 1.13218 -0.00302 0.00000 -0.07020 -0.07671 1.05546 D34 -1.85594 -0.00312 0.00000 -0.11521 -0.11969 -1.97564 D35 0.24129 0.00429 0.00000 0.09739 0.09767 0.33896 D36 2.23176 0.00540 0.00000 0.09611 0.09388 2.32564 D37 -1.99437 0.00473 0.00000 0.08292 0.08195 -1.91243 D38 2.39923 0.00374 0.00000 0.09539 0.09700 2.49623 D39 -1.89349 0.00485 0.00000 0.09410 0.09321 -1.80028 D40 0.16356 0.00417 0.00000 0.08092 0.08128 0.24484 D41 -1.68251 0.00239 0.00000 0.05742 0.06119 -1.62133 D42 0.30795 0.00351 0.00000 0.05613 0.05739 0.36535 D43 2.36500 0.00283 0.00000 0.04294 0.04546 2.41046 D44 -0.92133 0.00012 0.00000 0.17786 0.17954 -0.74180 D45 -3.05123 -0.00058 0.00000 0.20028 0.20196 -2.84927 D46 1.08653 -0.00059 0.00000 0.22310 0.21636 1.30289 D47 -2.98835 -0.00187 0.00000 0.12188 0.12406 -2.86429 D48 1.16495 -0.00257 0.00000 0.14430 0.14648 1.31142 D49 -0.98049 -0.00258 0.00000 0.16712 0.16088 -0.81960 D50 1.19282 -0.00260 0.00000 0.12124 0.12032 1.31313 D51 -0.93708 -0.00330 0.00000 0.14366 0.14274 -0.79434 D52 -3.08251 -0.00331 0.00000 0.16648 0.15714 -2.92537 D53 0.78575 -0.00244 0.00000 -0.08694 -0.08876 0.69698 D54 -1.26896 -0.00087 0.00000 -0.02529 -0.02572 -1.29468 D55 3.10678 -0.00458 0.00000 -0.13142 -0.13299 2.97380 D56 1.05208 -0.00300 0.00000 -0.06977 -0.06994 0.98213 D57 -1.17009 -0.00587 0.00000 -0.14107 -0.14217 -1.31226 D58 3.05839 -0.00430 0.00000 -0.07942 -0.07912 2.97927 D59 -0.11423 -0.00030 0.00000 -0.22155 -0.22001 -0.33424 D60 -2.47114 0.00138 0.00000 -0.32037 -0.32030 -2.79144 D61 1.82672 0.00349 0.00000 -0.22635 -0.22055 1.60617 D62 2.00074 0.00043 0.00000 -0.26786 -0.26771 1.73303 D63 -0.35617 0.00211 0.00000 -0.36668 -0.36800 -0.72418 D64 -2.34149 0.00422 0.00000 -0.27265 -0.26826 -2.60975 D65 -2.21523 -0.00052 0.00000 -0.25190 -0.25331 -2.46855 D66 1.71104 0.00117 0.00000 -0.35072 -0.35360 1.35744 D67 -0.27428 0.00328 0.00000 -0.25670 -0.25386 -0.52814 D68 -2.14855 -0.00060 0.00000 0.24630 0.25609 -1.89246 D69 -0.16408 -0.00009 0.00000 0.27736 0.28067 0.11659 D70 1.95676 -0.00076 0.00000 0.28947 0.29180 2.24856 D71 2.67314 -0.00198 0.00000 0.14236 0.13093 2.80408 D72 0.61091 -0.00263 0.00000 0.15581 0.15299 0.76390 D73 -1.47603 -0.00225 0.00000 0.17204 0.16570 -1.31033 D74 -1.51705 -0.00098 0.00000 -0.18266 -0.18014 -1.69720 D75 2.56741 -0.00198 0.00000 -0.17658 -0.17548 2.39193 D76 0.56279 -0.00376 0.00000 -0.19953 -0.19384 0.36896 D77 1.30128 0.00121 0.00000 -0.04483 -0.04635 1.25493 D78 -2.77052 0.00376 0.00000 0.00356 0.00488 -2.76565 D79 -0.75286 0.00458 0.00000 0.01169 0.00941 -0.74345 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.638373 0.001800 NO RMS Displacement 0.122621 0.001200 NO Predicted change in Energy= 4.519956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404650 0.881208 -0.130857 2 6 0 2.320583 1.175614 -1.626076 3 6 0 2.427156 -1.384769 -1.145768 4 6 0 2.480233 -0.450986 0.067253 5 1 0 2.483559 1.662625 0.599014 6 1 0 2.277227 2.201304 -2.017100 7 1 0 2.340863 -2.409018 -0.758842 8 1 0 2.683368 -0.919411 1.018841 9 6 0 0.966119 0.445146 -1.958364 10 1 0 0.335427 0.967669 -2.683926 11 1 0 0.330903 0.463264 -1.036694 12 6 0 1.313988 -1.004180 -2.225523 13 1 0 1.801140 -1.042534 -3.236180 14 1 0 0.495776 -1.720095 -2.240930 15 6 0 3.635912 -1.041190 -2.070684 16 6 0 3.670872 0.518585 -2.077501 17 6 0 5.635484 -0.296328 -1.171701 18 1 0 3.464441 -1.471972 -3.077426 19 1 0 4.209589 0.987515 -2.912359 20 1 0 6.289234 -0.015260 -2.010862 21 1 0 6.136772 -0.509674 -0.222291 22 8 0 4.903336 -1.495596 -1.599994 23 8 0 4.611438 0.672623 -0.945131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526245 0.000000 3 C 2.482983 2.607224 0.000000 4 C 1.348963 2.353440 1.531727 0.000000 5 H 1.072171 2.283587 3.511987 2.179480 0.000000 6 H 2.305819 1.098553 3.693455 3.379405 2.678955 7 H 3.350227 3.688102 1.098292 2.129729 4.294463 8 H 2.154465 3.393572 2.228842 1.079911 2.623564 9 C 2.366285 1.574348 2.478615 2.683042 3.213263 10 H 3.287449 2.259012 3.503602 3.765868 3.984361 11 H 2.301227 2.194001 2.796677 2.583442 2.957691 12 C 3.021897 2.474687 1.596829 2.631154 4.056816 13 H 3.702437 2.789702 2.208810 3.423998 4.742604 14 H 3.855255 3.477514 2.245452 3.297941 4.843487 15 C 2.995756 2.615719 1.560323 2.500942 3.970620 16 C 2.350369 1.568041 2.457175 2.637737 3.143608 17 C 3.592803 3.655357 3.388029 3.393307 4.111880 18 H 3.917000 3.228706 2.194281 3.449650 4.929913 19 H 3.317508 2.293087 3.453353 3.733369 3.970478 20 H 4.407728 4.161302 4.188029 4.360838 4.910184 21 H 3.983923 4.401603 3.921715 3.668454 4.328901 22 O 3.748466 3.715731 2.519935 3.121274 4.545912 23 O 2.361454 2.442274 3.007358 2.613322 2.809334 6 7 8 9 10 6 H 0.000000 7 H 4.779365 0.000000 8 H 4.372728 2.344439 0.000000 9 C 2.192383 3.387481 3.697933 0.000000 10 H 2.395225 4.373756 4.773299 1.094186 0.000000 11 H 2.787500 3.516695 3.416301 1.119510 1.722735 12 C 3.353565 2.275784 3.522540 1.514244 2.248534 13 H 3.497899 2.880240 4.347263 2.131494 2.548375 14 H 4.312892 2.464862 4.006590 2.233683 2.728742 15 C 3.516058 2.295438 3.235327 3.057713 3.912133 16 C 2.185735 3.475434 3.553917 2.708372 3.419740 17 C 4.269748 3.935535 3.728497 4.792869 5.654654 18 H 4.003339 2.741591 4.206520 3.342044 3.987157 19 H 2.451284 4.434661 4.628181 3.424087 3.880942 20 H 4.583600 4.784064 4.795712 5.343247 6.071819 21 H 5.046467 4.278355 3.692464 5.537263 6.472851 22 O 4.553844 2.847481 3.481170 4.404156 5.301734 23 O 2.989067 3.832326 3.179499 3.790348 4.625444 11 12 13 14 15 11 H 0.000000 12 C 2.129122 0.000000 13 H 3.044136 1.122594 0.000000 14 H 2.498885 1.087310 1.775834 0.000000 15 C 3.775659 2.327375 2.173654 3.217196 0.000000 16 C 3.498819 2.809916 2.697319 3.888397 1.560182 17 C 5.360390 4.504101 4.418268 5.439390 2.315444 18 H 4.210557 2.359877 1.725164 3.094231 1.108379 19 H 4.340180 3.580936 3.166479 4.644823 2.270059 20 H 6.056376 5.077117 4.764419 6.043472 2.845387 21 H 5.942893 5.245638 5.307087 6.112353 3.154896 22 O 5.006155 3.676438 3.536381 4.459572 1.426323 23 O 4.286630 3.914620 4.011040 4.933849 2.270611 16 17 18 19 20 16 C 0.000000 17 C 2.311765 0.000000 18 H 2.237137 3.118871 0.000000 19 H 1.098681 2.590622 2.575183 0.000000 20 H 2.673060 1.100264 3.352465 2.478544 0.000000 21 H 3.252658 1.094617 4.027303 3.632090 1.861901 22 O 2.409129 1.468918 2.062470 2.892997 2.069038 23 O 1.480085 1.427889 3.234435 2.032394 2.103322 21 22 23 21 H 0.000000 22 O 2.095584 0.000000 23 O 2.060817 2.283686 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785305 -1.406097 0.808551 2 6 0 1.014430 -1.065590 -0.661476 3 6 0 0.538250 1.064181 0.765038 4 6 0 0.521357 -0.278983 1.501117 5 1 0 0.757538 -2.418620 1.160085 6 1 0 1.220100 -1.838883 -1.414161 7 1 0 0.461252 1.849719 1.528744 8 1 0 0.190671 -0.253376 2.528832 9 6 0 2.281532 -0.142124 -0.519222 10 1 0 3.025839 -0.268594 -1.311217 11 1 0 2.845810 -0.470747 0.390118 12 6 0 1.766378 1.253705 -0.237780 13 1 0 1.352226 1.650132 -1.202943 14 1 0 2.482435 1.987285 0.124665 15 6 0 -0.545360 1.011905 -0.356417 16 6 0 -0.374547 -0.409589 -0.976373 17 6 0 -2.489089 -0.211714 -0.063241 18 1 0 -0.360141 1.824774 -1.086788 19 1 0 -0.785666 -0.550719 -1.985414 20 1 0 -3.038315 -0.190530 -1.016385 21 1 0 -3.080906 -0.445006 0.827552 22 8 0 -1.891982 1.120275 0.101036 23 8 0 -1.365566 -1.091475 -0.114070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462127 1.1829225 1.0335055 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.7285888129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998545 -0.048965 0.000959 -0.022565 Ang= -6.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.560219938520E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9985 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 0.001760975 -0.004734722 -0.001705282 2 6 0.000117109 -0.002540782 0.005852921 3 6 -0.005541316 0.008937926 -0.004341088 4 6 -0.003664586 -0.003477159 0.003597456 5 1 -0.001540439 0.000198310 0.000068658 6 1 0.001152342 0.003560910 0.008982240 7 1 0.003135446 -0.003570537 -0.008872953 8 1 -0.003998081 -0.000054080 0.001097283 9 6 0.001488610 0.004263140 0.001973542 10 1 0.006208884 -0.002991480 -0.007262712 11 1 -0.002751418 0.004110452 -0.002308369 12 6 0.007269320 -0.004589069 0.008974878 13 1 -0.010200633 -0.006472377 -0.001350348 14 1 -0.004542199 0.001370175 0.003457455 15 6 -0.008925040 -0.004557761 -0.002039943 16 6 0.004015236 0.000843041 0.000141102 17 6 -0.002648371 -0.006620778 0.000728678 18 1 0.009602917 -0.004559850 -0.001448760 19 1 -0.009605313 0.000130578 -0.006945582 20 1 0.001356636 0.000586671 0.001757919 21 1 -0.002199300 0.000343553 0.000255352 22 8 0.004575178 0.006739262 0.003630063 23 8 0.014934042 0.013084576 -0.004242513 ------------------------------------------------------------------- Cartesian Forces: Max 0.014934042 RMS 0.005211706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006881892 RMS 0.002747380 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00414 0.00546 0.01003 0.01391 0.01480 Eigenvalues --- 0.01618 0.02050 0.02312 0.02551 0.03030 Eigenvalues --- 0.03163 0.03394 0.03506 0.03648 0.03946 Eigenvalues --- 0.04133 0.04303 0.04728 0.04970 0.05385 Eigenvalues --- 0.05559 0.05724 0.06383 0.06595 0.06960 Eigenvalues --- 0.07194 0.07738 0.07947 0.08469 0.08568 Eigenvalues --- 0.08895 0.09508 0.09570 0.09684 0.10589 Eigenvalues --- 0.13589 0.14424 0.17156 0.19849 0.20767 Eigenvalues --- 0.22137 0.23364 0.23993 0.24315 0.25092 Eigenvalues --- 0.25160 0.25439 0.25628 0.25733 0.26140 Eigenvalues --- 0.26764 0.27214 0.27707 0.29141 0.29678 Eigenvalues --- 0.30255 0.30505 0.32406 0.34026 0.34105 Eigenvalues --- 0.41964 0.46887 0.64199 Eigenvectors required to have negative eigenvalues: D70 D69 D66 D68 D63 1 0.20563 0.20264 -0.19885 0.18383 -0.17860 D67 D74 D75 D37 D60 1 -0.16836 -0.16680 -0.16046 0.15800 -0.15644 RFO step: Lambda0=4.892627593D-03 Lambda=-2.45602972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.12281222 RMS(Int)= 0.04741369 Iteration 2 RMS(Cart)= 0.04448984 RMS(Int)= 0.00640795 Iteration 3 RMS(Cart)= 0.00270031 RMS(Int)= 0.00595418 Iteration 4 RMS(Cart)= 0.00001262 RMS(Int)= 0.00595417 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00595417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88418 -0.00142 0.00000 -0.00822 -0.00663 2.87755 R2 2.54917 -0.00014 0.00000 0.00007 -0.00013 2.54904 R3 2.02611 0.00008 0.00000 0.00235 0.00235 2.02846 R4 2.07596 0.00008 0.00000 0.00092 0.00092 2.07689 R5 2.97509 0.00046 0.00000 -0.00799 -0.00594 2.96915 R6 2.96317 0.00329 0.00000 0.01587 0.01538 2.97855 R7 2.89454 0.00196 0.00000 0.00835 0.00670 2.90124 R8 2.07547 -0.00004 0.00000 -0.00356 -0.00356 2.07192 R9 3.01757 -0.00417 0.00000 0.01851 0.01922 3.03679 R10 2.94858 0.00688 0.00000 -0.02057 -0.02248 2.92610 R11 2.04074 0.00024 0.00000 0.00067 0.00067 2.04141 R12 2.06771 -0.00019 0.00000 -0.00248 -0.00248 2.06523 R13 2.11557 -0.00027 0.00000 0.00361 0.00361 2.11918 R14 2.86151 0.00301 0.00000 -0.01380 -0.01030 2.85120 R15 2.12139 -0.00299 0.00000 -0.00282 -0.00282 2.11858 R16 2.05472 0.00247 0.00000 -0.00715 -0.00715 2.04757 R17 2.94832 0.00644 0.00000 0.05834 0.04153 2.98985 R18 2.09453 0.00160 0.00000 -0.01080 -0.01080 2.08373 R19 2.69536 0.00402 0.00000 0.03044 0.02579 2.72115 R20 2.07621 0.00062 0.00000 0.00143 0.00143 2.07764 R21 2.79696 0.00619 0.00000 -0.03801 -0.03939 2.75756 R22 2.07920 -0.00038 0.00000 0.00259 0.00259 2.08179 R23 2.06853 -0.00085 0.00000 -0.00079 -0.00079 2.06773 R24 2.77585 -0.00068 0.00000 -0.03236 -0.02182 2.75403 R25 2.69832 0.00005 0.00000 -0.00808 0.00201 2.70033 A1 1.91501 0.00020 0.00000 0.01127 0.01077 1.92578 A2 2.12983 -0.00033 0.00000 -0.00514 -0.00482 2.12502 A3 2.23402 0.00019 0.00000 -0.00720 -0.00742 2.22659 A4 2.13056 -0.00062 0.00000 -0.01911 -0.02108 2.10948 A5 1.73621 -0.00385 0.00000 0.02140 0.02255 1.75876 A6 1.72519 0.00385 0.00000 0.02091 0.02178 1.74697 A7 1.90088 0.00205 0.00000 0.02946 0.03191 1.93279 A8 1.89941 -0.00160 0.00000 -0.02623 -0.02168 1.87773 A9 2.07794 0.00008 0.00000 -0.02887 -0.03766 2.04028 A10 1.86738 0.00123 0.00000 0.01183 0.01261 1.87999 A11 1.99802 -0.00216 0.00000 0.03839 0.03811 2.03613 A12 1.88426 0.00027 0.00000 -0.07953 -0.08209 1.80216 A13 1.98856 -0.00194 0.00000 -0.04330 -0.04089 1.94767 A14 2.06582 -0.00162 0.00000 0.05084 0.05639 2.12221 A15 1.65764 0.00422 0.00000 0.02286 0.01851 1.67615 A16 2.07579 0.00104 0.00000 -0.00564 -0.00944 2.06635 A17 2.17526 -0.00121 0.00000 0.00365 0.00390 2.17915 A18 2.02630 0.00023 0.00000 -0.00466 -0.00358 2.02272 A19 1.99795 -0.00031 0.00000 0.02359 0.02686 2.02482 A20 1.88271 -0.00249 0.00000 0.00984 0.00920 1.89191 A21 1.85843 0.00387 0.00000 -0.03890 -0.04390 1.81452 A22 1.78354 0.00164 0.00000 -0.02533 -0.02596 1.75758 A23 2.06292 -0.00342 0.00000 0.03464 0.03657 2.09949 A24 1.86617 0.00043 0.00000 -0.00505 -0.00384 1.86233 A25 1.84312 -0.00171 0.00000 -0.00308 -0.00788 1.83524 A26 1.87350 0.00260 0.00000 0.00007 -0.00026 1.87325 A27 1.95761 0.00072 0.00000 0.00231 0.00464 1.96225 A28 1.86631 -0.00079 0.00000 -0.00235 -0.00205 1.86427 A29 1.86638 -0.00169 0.00000 -0.01399 -0.01430 1.85208 A30 1.81325 -0.00003 0.00000 0.01154 0.00245 1.81571 A31 1.91027 -0.00035 0.00000 0.05299 0.05368 1.96395 A32 2.00712 0.00324 0.00000 -0.07589 -0.05827 1.94885 A33 1.96932 0.00199 0.00000 -0.01730 -0.01193 1.95739 A34 1.87552 -0.00390 0.00000 0.00651 -0.01052 1.86501 A35 1.88956 -0.00081 0.00000 0.01843 0.01988 1.90944 A36 1.98051 -0.00161 0.00000 0.02190 0.01442 1.99494 A37 2.05123 -0.00055 0.00000 -0.03560 -0.03388 2.01734 A38 1.85810 0.00051 0.00000 -0.01548 -0.00452 1.85358 A39 2.02752 0.00102 0.00000 -0.04999 -0.04889 1.97863 A40 1.68599 0.00217 0.00000 0.07234 0.05687 1.74286 A41 1.79809 -0.00084 0.00000 0.03874 0.04332 1.84141 A42 2.02550 0.00001 0.00000 -0.00311 -0.00324 2.02226 A43 1.85702 -0.00014 0.00000 0.04171 0.04227 1.89930 A44 1.95390 -0.00017 0.00000 -0.04405 -0.04006 1.91384 A45 1.89866 0.00055 0.00000 -0.01324 -0.00986 1.88881 A46 1.89977 -0.00185 0.00000 0.02411 0.02401 1.92378 A47 1.81607 0.00193 0.00000 -0.00497 -0.01344 1.80263 A48 1.85357 0.00337 0.00000 0.02115 -0.01226 1.84130 A49 1.83768 -0.00057 0.00000 0.04613 0.03134 1.86902 A50 3.80073 -0.00100 0.00000 -0.00077 -0.00324 3.79749 A51 2.25139 0.00059 0.00000 0.01975 0.02103 2.27242 D1 -3.11382 -0.00105 0.00000 0.02538 0.02893 -3.08490 D2 1.08372 -0.00025 0.00000 -0.01992 -0.01912 1.06459 D3 -1.03899 -0.00036 0.00000 -0.00173 0.00729 -1.03170 D4 -0.06454 -0.00035 0.00000 0.01369 0.01399 -0.05054 D5 -2.15018 0.00045 0.00000 -0.03160 -0.03406 -2.18424 D6 2.01030 0.00034 0.00000 -0.01341 -0.00764 2.00266 D7 -0.03224 -0.00064 0.00000 0.00259 0.00267 -0.02957 D8 2.98871 0.00003 0.00000 -0.06621 -0.06975 2.91896 D9 -3.07451 -0.00136 0.00000 0.01493 0.01843 -3.05608 D10 -0.05355 -0.00069 0.00000 -0.05387 -0.05399 -0.10755 D11 2.47450 0.00198 0.00000 -0.08065 -0.07951 2.39500 D12 0.50252 0.00171 0.00000 -0.06864 -0.06821 0.43431 D13 -1.49550 0.00049 0.00000 -0.04844 -0.04688 -1.54239 D14 0.22697 0.00391 0.00000 -0.08508 -0.08486 0.14211 D15 -1.74502 0.00363 0.00000 -0.07307 -0.07357 -1.81858 D16 2.54015 0.00241 0.00000 -0.05288 -0.05224 2.48791 D17 -1.96334 0.00419 0.00000 -0.05192 -0.05298 -2.01632 D18 2.34786 0.00391 0.00000 -0.03990 -0.04168 2.30618 D19 0.34984 0.00269 0.00000 -0.01971 -0.02036 0.32948 D20 1.28312 -0.00298 0.00000 -0.17082 -0.17424 1.10888 D21 -2.55276 -0.00408 0.00000 -0.27421 -0.27718 -2.82994 D22 -0.54966 -0.00510 0.00000 -0.25646 -0.24521 -0.79488 D23 -2.75948 -0.00230 0.00000 -0.19352 -0.19673 -2.95620 D24 -0.31217 -0.00340 0.00000 -0.29691 -0.29967 -0.61184 D25 1.69093 -0.00442 0.00000 -0.27917 -0.26770 1.42322 D26 -0.56846 -0.00083 0.00000 -0.19998 -0.20143 -0.76990 D27 1.87885 -0.00193 0.00000 -0.30337 -0.30438 1.57446 D28 -2.40124 -0.00295 0.00000 -0.28563 -0.27241 -2.67366 D29 -2.98660 -0.00155 0.00000 0.12055 0.11678 -2.86982 D30 0.26549 -0.00206 0.00000 0.18298 0.18220 0.44769 D31 -0.76570 -0.00471 0.00000 0.10097 0.10108 -0.66462 D32 2.48639 -0.00522 0.00000 0.16340 0.16651 2.65289 D33 1.05546 -0.00053 0.00000 0.10148 0.09224 1.14771 D34 -1.97564 -0.00104 0.00000 0.16391 0.15767 -1.81797 D35 0.33896 0.00585 0.00000 -0.15561 -0.15639 0.18257 D36 2.32564 0.00530 0.00000 -0.15969 -0.16246 2.16318 D37 -1.91243 0.00526 0.00000 -0.17537 -0.17742 -2.08985 D38 2.49623 0.00409 0.00000 -0.14364 -0.14252 2.35371 D39 -1.80028 0.00355 0.00000 -0.14771 -0.14859 -1.94887 D40 0.24484 0.00351 0.00000 -0.16340 -0.16355 0.08129 D41 -1.62133 0.00392 0.00000 -0.08828 -0.08326 -1.70459 D42 0.36535 0.00338 0.00000 -0.09235 -0.08933 0.27601 D43 2.41046 0.00334 0.00000 -0.10803 -0.10429 2.30617 D44 -0.74180 0.00009 0.00000 -0.21256 -0.20761 -0.94941 D45 -2.84927 -0.00204 0.00000 -0.22511 -0.22293 -3.07219 D46 1.30289 -0.00300 0.00000 -0.23635 -0.24708 1.05580 D47 -2.86429 -0.00062 0.00000 -0.19839 -0.19332 -3.05761 D48 1.31142 -0.00275 0.00000 -0.21095 -0.20864 1.10278 D49 -0.81960 -0.00372 0.00000 -0.22219 -0.23280 -1.05240 D50 1.31313 -0.00044 0.00000 -0.18286 -0.18138 1.13175 D51 -0.79434 -0.00258 0.00000 -0.19541 -0.19670 -0.99104 D52 -2.92537 -0.00354 0.00000 -0.20665 -0.22086 3.13696 D53 0.69698 -0.00294 0.00000 0.12057 0.11715 0.81413 D54 -1.29468 -0.00476 0.00000 0.12293 0.12191 -1.17276 D55 2.97380 -0.00257 0.00000 0.14603 0.14354 3.11734 D56 0.98213 -0.00439 0.00000 0.14840 0.14831 1.13044 D57 -1.31226 -0.00213 0.00000 0.13013 0.12854 -1.18371 D58 2.97927 -0.00395 0.00000 0.13249 0.13331 3.11257 D59 -0.33424 0.00343 0.00000 0.25386 0.25522 -0.07901 D60 -2.79144 0.00516 0.00000 0.35028 0.35033 -2.44111 D61 1.60617 0.00464 0.00000 0.27972 0.28540 1.89157 D62 1.73303 0.00400 0.00000 0.31563 0.31511 2.04814 D63 -0.72418 0.00573 0.00000 0.41205 0.41022 -0.31396 D64 -2.60975 0.00521 0.00000 0.34150 0.34528 -2.26447 D65 -2.46855 0.00162 0.00000 0.33242 0.32573 -2.14282 D66 1.35744 0.00334 0.00000 0.42884 0.42083 1.77827 D67 -0.52814 0.00282 0.00000 0.35829 0.35590 -0.17224 D68 -1.89246 -0.00009 0.00000 -0.35896 -0.34736 -2.23982 D69 0.11659 -0.00088 0.00000 -0.38328 -0.38178 -0.26519 D70 2.24856 -0.00125 0.00000 -0.38957 -0.39094 1.85762 D71 2.80408 -0.00374 0.00000 -0.14597 -0.16246 2.64162 D72 0.76390 -0.00299 0.00000 -0.19350 -0.19999 0.56391 D73 -1.31033 -0.00456 0.00000 -0.17434 -0.18130 -1.49163 D74 -1.69720 -0.00115 0.00000 0.27789 0.28183 -1.41537 D75 2.39193 -0.00141 0.00000 0.26342 0.26476 2.65669 D76 0.36896 -0.00050 0.00000 0.24416 0.24831 0.61727 D77 1.25493 0.00396 0.00000 0.00595 0.00685 1.26178 D78 -2.76565 0.00234 0.00000 -0.01298 -0.00945 -2.77510 D79 -0.74345 0.00312 0.00000 -0.01994 -0.01707 -0.76052 Item Value Threshold Converged? Maximum Force 0.006882 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.818786 0.001800 NO RMS Displacement 0.152687 0.001200 NO Predicted change in Energy=-5.522519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420779 0.819017 -0.091378 2 6 0 2.317349 1.162413 -1.571276 3 6 0 2.347049 -1.415047 -1.163578 4 6 0 2.454200 -0.518746 0.078284 5 1 0 2.555489 1.577227 0.656414 6 1 0 2.331215 2.207937 -1.909772 7 1 0 2.110986 -2.430140 -0.823027 8 1 0 2.719462 -1.017899 0.998860 9 6 0 0.951500 0.477243 -1.936899 10 1 0 0.280796 1.056417 -2.576501 11 1 0 0.333857 0.399089 -1.004167 12 6 0 1.340583 -0.929679 -2.318520 13 1 0 1.932265 -0.856312 -3.267942 14 1 0 0.553068 -1.648910 -2.509715 15 6 0 3.649422 -1.102393 -1.940559 16 6 0 3.628199 0.470779 -2.107618 17 6 0 5.648346 -0.225443 -1.196066 18 1 0 3.697428 -1.622958 -2.911423 19 1 0 3.973621 0.809133 -3.095021 20 1 0 6.207312 -0.202695 -2.145087 21 1 0 6.253772 -0.205383 -0.284844 22 8 0 4.820322 -1.424375 -1.166712 23 8 0 4.691049 0.835268 -1.176554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522734 0.000000 3 C 2.479131 2.609674 0.000000 4 C 1.348893 2.359253 1.535271 0.000000 5 H 1.073416 2.278461 3.508493 2.176602 0.000000 6 H 2.289908 1.099041 3.699063 3.376728 2.652057 7 H 3.344892 3.675446 1.096410 2.140930 4.294801 8 H 2.156871 3.394268 2.229923 1.080268 2.622754 9 C 2.383598 1.571204 2.475145 2.703898 3.241608 10 H 3.288118 2.273600 3.517653 3.775275 3.987130 11 H 2.316197 2.199663 2.714672 2.551465 3.013501 12 C 3.030663 2.426787 1.606999 2.674635 4.075635 13 H 3.624353 2.664998 2.216434 3.403468 4.659516 14 H 3.927768 3.449187 2.255027 3.404308 4.943888 15 C 2.936128 2.653325 1.548426 2.417628 3.888614 16 C 2.375785 1.576181 2.467568 2.671254 3.164618 17 C 3.567691 3.628012 3.509240 3.451458 4.030765 18 H 3.942807 3.385101 2.218493 3.421001 4.926934 19 H 3.381315 2.278123 3.364994 3.760555 4.083422 20 H 4.427126 4.162282 4.163506 4.373685 4.934810 21 H 3.972236 4.361331 4.183054 3.829727 4.212003 22 O 3.456437 3.622157 2.473292 2.822891 4.178860 23 O 2.516346 2.428432 3.249372 2.900253 2.910480 6 7 8 9 10 6 H 0.000000 7 H 4.768781 0.000000 8 H 4.360837 2.384101 0.000000 9 C 2.213516 3.322348 3.738960 0.000000 10 H 2.444328 4.310492 4.799280 1.092875 0.000000 11 H 2.842797 3.345973 3.422147 1.121419 1.705031 12 C 3.315578 2.254197 3.593619 1.508791 2.265895 13 H 3.375412 2.913158 4.341819 2.124133 2.619918 14 H 4.289173 2.425355 4.171515 2.237720 2.719814 15 C 3.563271 2.319175 3.084177 3.126347 4.051237 16 C 2.176930 3.516737 3.562607 2.682145 3.430441 17 C 4.175413 4.184825 3.744869 4.806554 5.688528 18 H 4.188747 2.744037 4.075884 3.591750 4.354836 19 H 2.461496 4.373129 4.655193 3.253401 3.737241 20 H 4.570629 4.846570 4.765927 5.303699 6.074131 21 H 4.883745 4.733060 3.847002 5.595477 6.520757 22 O 4.465589 2.910357 3.044427 4.379169 5.361821 23 O 2.826773 4.176673 3.471860 3.832824 4.632395 11 12 13 14 15 11 H 0.000000 12 C 2.122886 0.000000 13 H 3.042305 1.121103 0.000000 14 H 2.551280 1.083526 1.762187 0.000000 15 C 3.758224 2.345937 2.184292 3.195313 0.000000 16 C 3.474972 2.690529 2.446163 3.756486 1.582160 17 C 5.354499 4.506958 4.301153 5.451035 2.306298 18 H 4.363475 2.527230 1.957206 3.170023 1.102665 19 H 4.217546 3.249509 2.640217 4.252616 2.256507 20 H 6.013429 4.923783 4.468115 5.847646 2.719208 21 H 5.994015 5.366551 5.291314 6.287436 3.213823 22 O 4.845597 3.698644 3.616454 4.479233 1.439972 23 O 4.382362 3.955344 3.853081 5.007129 2.328781 16 17 18 19 20 16 C 0.000000 17 C 2.323068 0.000000 18 H 2.243798 2.949843 0.000000 19 H 1.099439 2.735156 2.454600 0.000000 20 H 2.665858 1.101635 2.983947 2.629743 0.000000 21 H 3.267007 1.094198 3.929800 3.758381 1.860824 22 O 2.428595 1.457369 2.084309 3.069827 2.091283 23 O 1.459240 1.428953 3.168585 2.048390 2.077132 21 22 23 21 H 0.000000 22 O 2.078079 0.000000 23 O 2.078510 2.263359 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677799 -1.209636 1.085324 2 6 0 0.962771 -1.189421 -0.410370 3 6 0 0.651229 1.213041 0.559948 4 6 0 0.502533 0.045900 1.546218 5 1 0 0.539147 -2.129088 1.621613 6 1 0 1.081081 -2.125196 -0.974480 7 1 0 0.755621 2.133801 1.145968 8 1 0 0.099602 0.296726 2.516637 9 6 0 2.288739 -0.347237 -0.445258 10 1 0 3.072132 -0.714088 -1.113157 11 1 0 2.798336 -0.448056 0.548587 12 6 0 1.810808 1.080399 -0.544691 13 1 0 1.328173 1.191518 -1.550469 14 1 0 2.543063 1.875812 -0.472932 15 6 0 -0.530481 1.003811 -0.418524 16 6 0 -0.345579 -0.481479 -0.931316 17 6 0 -2.504077 -0.155717 -0.136701 18 1 0 -0.527926 1.732653 -1.245962 19 1 0 -0.555707 -0.601880 -2.003751 20 1 0 -2.959077 0.006608 -1.126764 21 1 0 -3.194481 -0.429219 0.666921 22 8 0 -1.798917 1.056077 0.261078 23 8 0 -1.458884 -1.124522 -0.241077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408033 1.1692745 1.0438624 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4889115812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997156 0.073130 0.002736 0.018019 Ang= 8.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.599074315793E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9984 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 0.004437962 -0.006788807 -0.001995615 2 6 0.001731822 -0.002050675 0.004697657 3 6 -0.005422043 0.012084661 -0.004706720 4 6 -0.004242016 -0.000121893 0.001016217 5 1 -0.001584165 0.000272330 -0.000096630 6 1 -0.000569028 0.002734509 0.008191944 7 1 0.006559707 -0.004165889 -0.007452717 8 1 -0.005982490 -0.000267313 0.001503912 9 6 0.001190209 0.004784226 0.006739612 10 1 0.007826459 -0.002462418 -0.009549866 11 1 -0.002558002 0.004505257 -0.001568824 12 6 0.009835681 -0.007018268 0.009113068 13 1 -0.010838445 -0.007045199 -0.003911504 14 1 -0.006384794 -0.000084111 0.004186063 15 6 -0.006744793 -0.002641209 0.002170970 16 6 0.004507394 -0.001599750 -0.002606149 17 6 -0.004500664 -0.007131000 -0.000133657 18 1 0.005926278 -0.003944104 0.001073642 19 1 -0.005963851 0.000666074 -0.002707790 20 1 0.002560683 -0.001110669 0.001572189 21 1 -0.003230512 0.001640668 0.000810611 22 8 0.005431852 0.004431224 -0.005968002 23 8 0.008012755 0.015312356 -0.000378411 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312356 RMS 0.005296001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006230363 RMS 0.002708601 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 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 --- 0.00436 0.00582 0.00987 0.01339 0.01483 Eigenvalues --- 0.01604 0.02052 0.02300 0.02564 0.03039 Eigenvalues --- 0.03277 0.03406 0.03515 0.03649 0.03967 Eigenvalues --- 0.04181 0.04305 0.04761 0.05055 0.05410 Eigenvalues --- 0.05619 0.05726 0.06357 0.06798 0.06926 Eigenvalues --- 0.07217 0.07721 0.07948 0.08448 0.08709 Eigenvalues --- 0.08952 0.09481 0.09521 0.09577 0.10638 Eigenvalues --- 0.13697 0.14918 0.17560 0.19781 0.20678 Eigenvalues --- 0.22109 0.23215 0.23827 0.24236 0.25096 Eigenvalues --- 0.25195 0.25521 0.25634 0.25735 0.26519 Eigenvalues --- 0.26783 0.27135 0.27325 0.28795 0.29582 Eigenvalues --- 0.30163 0.30348 0.32259 0.34016 0.34428 Eigenvalues --- 0.41902 0.46911 0.64181 Eigenvectors required to have negative eigenvalues: D40 D37 D39 D36 D38 1 0.25282 0.23900 0.23194 0.21812 0.19473 D43 D56 D35 D55 D42 1 0.19356 -0.18260 0.18091 -0.17503 0.17267 RFO step: Lambda0=2.181112581D-02 Lambda=-1.25971395D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11338712 RMS(Int)= 0.01412951 Iteration 2 RMS(Cart)= 0.01459939 RMS(Int)= 0.00259015 Iteration 3 RMS(Cart)= 0.00021601 RMS(Int)= 0.00258290 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00258290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 -0.00265 0.00000 -0.01296 -0.01181 2.86574 R2 2.54904 -0.00298 0.00000 -0.01187 -0.01071 2.53833 R3 2.02846 -0.00007 0.00000 0.00050 0.00050 2.02897 R4 2.07689 0.00007 0.00000 -0.00187 -0.00187 2.07502 R5 2.96915 -0.00068 0.00000 0.00455 0.00576 2.97491 R6 2.97855 0.00127 0.00000 0.01957 0.01958 2.99813 R7 2.90124 0.00098 0.00000 0.01504 0.01490 2.91614 R8 2.07192 0.00013 0.00000 0.00153 0.00153 2.07345 R9 3.03679 -0.00623 0.00000 -0.01713 -0.01752 3.01927 R10 2.92610 0.00508 0.00000 -0.01476 -0.01623 2.90987 R11 2.04141 -0.00006 0.00000 0.00146 0.00146 2.04287 R12 2.06523 -0.00052 0.00000 -0.00157 -0.00157 2.06366 R13 2.11918 -0.00021 0.00000 0.00038 0.00038 2.11956 R14 2.85120 0.00415 0.00000 0.02160 0.02247 2.87367 R15 2.11858 -0.00287 0.00000 -0.00970 -0.00970 2.10888 R16 2.04757 0.00396 0.00000 0.01042 0.01042 2.05799 R17 2.98985 0.00554 0.00000 0.03143 0.02535 3.01520 R18 2.08373 0.00117 0.00000 -0.00717 -0.00717 2.07656 R19 2.72115 -0.00005 0.00000 0.00122 -0.00114 2.72002 R20 2.07764 0.00076 0.00000 0.00065 0.00065 2.07829 R21 2.75756 0.00549 0.00000 -0.00565 -0.00512 2.75245 R22 2.08179 -0.00008 0.00000 -0.00091 -0.00091 2.08088 R23 2.06773 -0.00108 0.00000 -0.00031 -0.00031 2.06742 R24 2.75403 -0.00210 0.00000 -0.03192 -0.03039 2.72364 R25 2.70033 0.00270 0.00000 0.03949 0.04408 2.74441 A1 1.92578 0.00004 0.00000 -0.01170 -0.01233 1.91346 A2 2.12502 -0.00037 0.00000 0.00456 0.00488 2.12990 A3 2.22659 0.00046 0.00000 0.00867 0.00890 2.23550 A4 2.10948 -0.00043 0.00000 -0.00319 -0.00310 2.10637 A5 1.75876 -0.00339 0.00000 -0.02063 -0.02204 1.73673 A6 1.74697 0.00324 0.00000 0.02032 0.02133 1.76829 A7 1.93279 0.00165 0.00000 0.03608 0.03833 1.97112 A8 1.87773 -0.00098 0.00000 -0.01514 -0.01398 1.86375 A9 2.04028 -0.00008 0.00000 -0.02165 -0.02511 2.01517 A10 1.87999 0.00092 0.00000 -0.02696 -0.02560 1.85439 A11 2.03613 -0.00108 0.00000 0.04153 0.03952 2.07565 A12 1.80216 0.00027 0.00000 -0.04863 -0.04897 1.75320 A13 1.94767 -0.00189 0.00000 -0.02149 -0.01949 1.92819 A14 2.12221 -0.00187 0.00000 0.06304 0.06483 2.18704 A15 1.67615 0.00373 0.00000 0.00260 0.00043 1.67658 A16 2.06635 0.00181 0.00000 0.00372 0.00113 2.06748 A17 2.17915 -0.00152 0.00000 -0.00472 -0.00428 2.17487 A18 2.02272 -0.00010 0.00000 -0.00930 -0.00904 2.01368 A19 2.02482 -0.00074 0.00000 0.02387 0.02730 2.05212 A20 1.89191 -0.00290 0.00000 0.01729 0.01706 1.90897 A21 1.81452 0.00427 0.00000 -0.03795 -0.04308 1.77144 A22 1.75758 0.00244 0.00000 -0.03094 -0.03185 1.72573 A23 2.09949 -0.00388 0.00000 0.00768 0.00974 2.10923 A24 1.86233 0.00046 0.00000 0.02573 0.02725 1.88958 A25 1.83524 -0.00245 0.00000 -0.05774 -0.06316 1.77208 A26 1.87325 0.00312 0.00000 0.04796 0.04595 1.91920 A27 1.96225 0.00026 0.00000 0.02208 0.02488 1.98714 A28 1.86427 -0.00065 0.00000 -0.03942 -0.03765 1.82662 A29 1.85208 -0.00160 0.00000 -0.06391 -0.06350 1.78858 A30 1.81571 -0.00045 0.00000 -0.02472 -0.02763 1.78807 A31 1.96395 -0.00024 0.00000 0.05367 0.05492 2.01887 A32 1.94885 0.00370 0.00000 0.01955 0.02200 1.97086 A33 1.95739 0.00246 0.00000 0.02276 0.02282 1.98020 A34 1.86501 -0.00377 0.00000 -0.05699 -0.06097 1.80403 A35 1.90944 -0.00170 0.00000 -0.01898 -0.01939 1.89005 A36 1.99494 -0.00168 0.00000 0.00828 0.00408 1.99902 A37 2.01734 -0.00030 0.00000 -0.03914 -0.03808 1.97926 A38 1.85358 -0.00187 0.00000 -0.04204 -0.03660 1.81698 A39 1.97863 0.00110 0.00000 -0.02303 -0.02362 1.95501 A40 1.74286 0.00344 0.00000 0.06384 0.05993 1.80280 A41 1.84141 -0.00025 0.00000 0.05218 0.05154 1.89295 A42 2.02226 0.00010 0.00000 -0.00249 -0.00254 2.01972 A43 1.89930 -0.00125 0.00000 0.01144 0.01305 1.91234 A44 1.91384 0.00222 0.00000 0.03162 0.03463 1.94846 A45 1.88881 0.00007 0.00000 0.00913 0.01031 1.89912 A46 1.92378 -0.00423 0.00000 -0.04986 -0.04971 1.87407 A47 1.80263 0.00349 0.00000 0.00112 -0.00637 1.79626 A48 1.84130 0.00295 0.00000 -0.01509 -0.02851 1.81279 A49 1.86902 -0.00517 0.00000 -0.07239 -0.07580 1.79323 A50 3.79749 -0.00219 0.00000 -0.03566 -0.03827 3.75922 A51 2.27242 0.00040 0.00000 0.08637 0.08819 2.36061 D1 -3.08490 -0.00158 0.00000 0.01969 0.01946 -3.06544 D2 1.06459 -0.00068 0.00000 -0.00865 -0.01065 1.05394 D3 -1.03170 -0.00057 0.00000 0.01438 0.01642 -1.01528 D4 -0.05054 -0.00040 0.00000 0.03427 0.03434 -0.01620 D5 -2.18424 0.00051 0.00000 0.00593 0.00422 -2.18002 D6 2.00266 0.00062 0.00000 0.02896 0.03130 2.03395 D7 -0.02957 -0.00031 0.00000 -0.00746 -0.00649 -0.03606 D8 2.91896 0.00087 0.00000 -0.07415 -0.07371 2.84525 D9 -3.05608 -0.00151 0.00000 -0.02267 -0.02208 -3.07816 D10 -0.10755 -0.00033 0.00000 -0.08937 -0.08930 -0.19685 D11 2.39500 0.00289 0.00000 -0.10069 -0.10037 2.29463 D12 0.43431 0.00219 0.00000 -0.08700 -0.08757 0.34673 D13 -1.54239 0.00086 0.00000 -0.10550 -0.10474 -1.64713 D14 0.14211 0.00468 0.00000 -0.10354 -0.10336 0.03875 D15 -1.81858 0.00398 0.00000 -0.08985 -0.09056 -1.90915 D16 2.48791 0.00265 0.00000 -0.10835 -0.10773 2.38018 D17 -2.01632 0.00467 0.00000 -0.09668 -0.09666 -2.11297 D18 2.30618 0.00397 0.00000 -0.08299 -0.08386 2.22231 D19 0.32948 0.00264 0.00000 -0.10149 -0.10103 0.22846 D20 1.10888 -0.00203 0.00000 -0.09554 -0.09705 1.01183 D21 -2.82994 -0.00251 0.00000 -0.16530 -0.16759 -2.99753 D22 -0.79488 -0.00426 0.00000 -0.15112 -0.14881 -0.94369 D23 -2.95620 -0.00126 0.00000 -0.09539 -0.09587 -3.05208 D24 -0.61184 -0.00174 0.00000 -0.16516 -0.16641 -0.77825 D25 1.42322 -0.00349 0.00000 -0.15097 -0.14764 1.27559 D26 -0.76990 0.00007 0.00000 -0.07575 -0.07478 -0.84468 D27 1.57446 -0.00040 0.00000 -0.14551 -0.14531 1.42915 D28 -2.67366 -0.00216 0.00000 -0.13132 -0.12654 -2.80020 D29 -2.86982 -0.00239 0.00000 0.10306 0.10369 -2.76613 D30 0.44769 -0.00329 0.00000 0.16348 0.16440 0.61209 D31 -0.66462 -0.00500 0.00000 0.08259 0.08481 -0.57981 D32 2.65289 -0.00590 0.00000 0.14301 0.14552 2.79841 D33 1.14771 -0.00085 0.00000 0.07289 0.06981 1.21752 D34 -1.81797 -0.00174 0.00000 0.13331 0.13053 -1.68744 D35 0.18257 0.00621 0.00000 -0.16155 -0.16064 0.02193 D36 2.16318 0.00569 0.00000 -0.21198 -0.21408 1.94910 D37 -2.08985 0.00581 0.00000 -0.24792 -0.24883 -2.33868 D38 2.35371 0.00492 0.00000 -0.18371 -0.18147 2.17224 D39 -1.94887 0.00441 0.00000 -0.23413 -0.23491 -2.18378 D40 0.08129 0.00453 0.00000 -0.27008 -0.26966 -0.18837 D41 -1.70459 0.00409 0.00000 -0.11842 -0.11464 -1.81923 D42 0.27601 0.00358 0.00000 -0.16884 -0.16808 0.10793 D43 2.30617 0.00369 0.00000 -0.20479 -0.20283 2.10334 D44 -0.94941 0.00121 0.00000 -0.12141 -0.11996 -1.06937 D45 -3.07219 -0.00136 0.00000 -0.16265 -0.16045 3.05054 D46 1.05580 -0.00174 0.00000 -0.19280 -0.19644 0.85936 D47 -3.05761 0.00094 0.00000 -0.08410 -0.08241 -3.14002 D48 1.10278 -0.00162 0.00000 -0.12534 -0.12289 0.97989 D49 -1.05240 -0.00201 0.00000 -0.15549 -0.15889 -1.21129 D50 1.13175 0.00136 0.00000 -0.08892 -0.09026 1.04149 D51 -0.99104 -0.00121 0.00000 -0.13016 -0.13075 -1.12178 D52 3.13696 -0.00159 0.00000 -0.16030 -0.16674 2.97022 D53 0.81413 -0.00315 0.00000 0.15082 0.14745 0.96159 D54 -1.17276 -0.00529 0.00000 0.13957 0.13723 -1.03553 D55 3.11734 -0.00324 0.00000 0.15355 0.15163 -3.01421 D56 1.13044 -0.00538 0.00000 0.14230 0.14141 1.27185 D57 -1.18371 -0.00197 0.00000 0.13768 0.13704 -1.04668 D58 3.11257 -0.00412 0.00000 0.12643 0.12682 -3.04379 D59 -0.07901 0.00207 0.00000 0.15688 0.15659 0.07757 D60 -2.44111 0.00314 0.00000 0.23291 0.23302 -2.20809 D61 1.89157 0.00119 0.00000 0.14721 0.14996 2.04153 D62 2.04814 0.00284 0.00000 0.21863 0.21826 2.26640 D63 -0.31396 0.00391 0.00000 0.29465 0.29470 -0.01926 D64 -2.26447 0.00196 0.00000 0.20895 0.21164 -2.05283 D65 -2.14282 -0.00024 0.00000 0.17194 0.16890 -1.97392 D66 1.77827 0.00083 0.00000 0.24796 0.24534 2.02361 D67 -0.17224 -0.00112 0.00000 0.16226 0.16228 -0.00996 D68 -2.23982 0.00197 0.00000 -0.17342 -0.16480 -2.40462 D69 -0.26519 0.00117 0.00000 -0.22498 -0.22064 -0.48582 D70 1.85762 0.00090 0.00000 -0.24263 -0.23811 1.61951 D71 2.64162 -0.00251 0.00000 -0.04611 -0.05252 2.58910 D72 0.56391 -0.00146 0.00000 -0.06748 -0.06842 0.49549 D73 -1.49163 -0.00397 0.00000 -0.08604 -0.08992 -1.58155 D74 -1.41537 -0.00306 0.00000 0.16578 0.16823 -1.24713 D75 2.65669 -0.00240 0.00000 0.15516 0.15542 2.81211 D76 0.61727 0.00068 0.00000 0.20740 0.21054 0.82781 D77 1.26178 0.00338 0.00000 -0.03800 -0.03844 1.22334 D78 -2.77510 0.00201 0.00000 -0.05481 -0.05363 -2.82873 D79 -0.76052 0.00206 0.00000 -0.06548 -0.06570 -0.82622 Item Value Threshold Converged? Maximum Force 0.006230 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.561030 0.001800 NO RMS Displacement 0.118248 0.001200 NO Predicted change in Energy= 1.497264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421302 0.803965 -0.065196 2 6 0 2.330267 1.153847 -1.537955 3 6 0 2.286369 -1.410297 -1.178684 4 6 0 2.421456 -0.531136 0.082329 5 1 0 2.558564 1.553830 0.690883 6 1 0 2.388376 2.198777 -1.870320 7 1 0 1.921758 -2.386365 -0.834823 8 1 0 2.735021 -1.049966 0.977391 9 6 0 0.951242 0.476609 -1.881344 10 1 0 0.219161 1.071240 -2.431827 11 1 0 0.369192 0.317423 -0.935873 12 6 0 1.400738 -0.880920 -2.398581 13 1 0 2.055459 -0.647776 -3.271721 14 1 0 0.721588 -1.628103 -2.806600 15 6 0 3.650701 -1.154281 -1.845136 16 6 0 3.613191 0.418278 -2.112552 17 6 0 5.622965 -0.203690 -1.253583 18 1 0 3.858544 -1.746529 -2.747112 19 1 0 3.822539 0.662703 -3.164192 20 1 0 6.099465 -0.375979 -2.231234 21 1 0 6.305947 -0.039257 -0.414890 22 8 0 4.756414 -1.311034 -0.937054 23 8 0 4.707811 0.923201 -1.295027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516484 0.000000 3 C 2.482139 2.589563 0.000000 4 C 1.343227 2.339402 1.543154 0.000000 5 H 1.073683 2.275924 3.515027 2.176286 0.000000 6 H 2.281460 1.098054 3.676164 3.356540 2.646636 7 H 3.319650 3.632407 1.097220 2.129023 4.272990 8 H 2.149992 3.368617 2.231543 1.081038 2.625448 9 C 2.359370 1.574254 2.415928 2.651997 3.218732 10 H 3.243732 2.294035 3.464352 3.706574 3.931541 11 H 2.281656 2.215384 2.592207 2.443066 2.994727 12 C 3.053698 2.396868 1.597727 2.705388 4.100409 13 H 3.538813 2.515414 2.239545 3.375975 4.560967 14 H 4.039712 3.454932 2.268499 3.526867 5.072629 15 C 2.917933 2.676819 1.539839 2.369488 3.867560 16 C 2.400212 1.586542 2.444637 2.671913 3.203274 17 C 3.560657 3.572903 3.548857 3.484472 4.032416 18 H 3.970309 3.494262 2.246053 3.398255 4.939851 19 H 3.403997 2.261137 3.255671 3.732048 4.153715 20 H 4.428642 4.126482 4.088689 4.347919 4.980052 21 H 3.990461 4.300093 4.315106 3.946954 4.219424 22 O 3.268961 3.510400 2.483820 2.664472 3.960830 23 O 2.599005 2.401026 3.364837 3.039675 2.993459 6 7 8 9 10 6 H 0.000000 7 H 4.723719 0.000000 8 H 4.334046 2.394051 0.000000 9 C 2.243064 3.199020 3.699279 0.000000 10 H 2.508410 4.171845 4.738336 1.092044 0.000000 11 H 2.913725 3.119478 3.335788 1.121623 1.681852 12 C 3.277045 2.232301 3.634016 1.520680 2.282139 13 H 3.190239 2.996505 4.321865 2.101592 2.651873 14 H 4.277828 2.429666 4.325129 2.310553 2.771162 15 C 3.582889 2.351172 2.969176 3.154075 4.131902 16 C 2.174632 3.515616 3.531949 2.672607 3.470985 17 C 4.076123 4.317218 3.746151 4.762550 5.675808 18 H 4.300651 2.795958 3.952142 3.760891 4.613495 19 H 2.467884 4.282027 4.611794 3.150345 3.699674 20 H 4.531204 4.841989 4.697767 5.230060 6.059097 21 H 4.740720 4.990629 3.963772 5.575793 6.507703 22 O 4.335593 3.033490 2.796298 4.308907 5.338187 23 O 2.708844 4.350530 3.598495 3.828188 4.632732 11 12 13 14 15 11 H 0.000000 12 C 2.153979 0.000000 13 H 3.038305 1.115971 0.000000 14 H 2.721924 1.089039 1.719474 0.000000 15 C 3.709578 2.333101 2.199202 3.119074 0.000000 16 C 3.452285 2.581604 2.215101 3.609812 1.595574 17 C 5.289105 4.426835 4.122765 5.335196 2.267903 18 H 4.440277 2.628985 2.175680 3.139754 1.098871 19 H 4.124346 2.972214 2.202609 3.871894 2.251859 20 H 5.915640 4.728743 4.184551 5.551614 2.598321 21 H 5.970235 5.357658 5.157366 6.279313 3.215465 22 O 4.679700 3.685325 3.631217 4.458201 1.439370 23 O 4.395404 3.925483 3.662002 4.968298 2.395002 16 17 18 19 20 16 C 0.000000 17 C 2.272414 0.000000 18 H 2.269196 2.779238 0.000000 19 H 1.099781 2.764526 2.445333 0.000000 20 H 2.612755 1.101153 2.676988 2.670893 0.000000 21 H 3.215948 1.094033 3.787323 3.770773 1.858796 22 O 2.383122 1.441289 2.066915 3.118960 2.086389 23 O 1.456533 1.452277 3.155513 2.084550 2.121569 21 22 23 21 H 0.000000 22 O 2.071503 0.000000 23 O 2.062766 2.263253 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645228 -1.140789 1.161685 2 6 0 0.911137 -1.213193 -0.329547 3 6 0 0.734537 1.242366 0.473494 4 6 0 0.534487 0.143728 1.538528 5 1 0 0.485388 -2.021200 1.755085 6 1 0 0.962209 -2.182327 -0.843254 7 1 0 0.991323 2.157780 1.021190 8 1 0 0.094756 0.474973 2.468881 9 6 0 2.266043 -0.414001 -0.391172 10 1 0 3.091215 -0.860203 -0.950237 11 1 0 2.735504 -0.398364 0.627357 12 6 0 1.775825 0.989380 -0.711601 13 1 0 1.232156 0.884231 -1.680497 14 1 0 2.437928 1.832449 -0.903588 15 6 0 -0.532689 1.040340 -0.377640 16 6 0 -0.355641 -0.453746 -0.908882 17 6 0 -2.482013 -0.103164 -0.188121 18 1 0 -0.689068 1.774347 -1.180320 19 1 0 -0.438360 -0.514445 -2.003867 20 1 0 -2.867171 0.218074 -1.168425 21 1 0 -3.233632 -0.452032 0.526209 22 8 0 -1.733806 0.972306 0.412598 23 8 0 -1.489161 -1.154657 -0.321223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1371898 1.1786204 1.0671978 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.5817704018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.017861 -0.004751 0.007815 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.408825951938E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9989 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 0.006518453 -0.000357091 -0.000560393 2 6 -0.002551316 -0.002024431 0.002884433 3 6 0.001451421 0.004268123 -0.000924997 4 6 -0.002091940 -0.005286660 0.003450763 5 1 -0.000580047 0.000084077 -0.000065306 6 1 -0.002496262 0.002124993 0.007160648 7 1 0.009675356 -0.006419542 -0.007952080 8 1 -0.008159790 -0.001165754 0.002165641 9 6 -0.003809756 0.000693358 -0.002599977 10 1 0.009040819 -0.000410476 -0.011458971 11 1 -0.002582612 0.002755160 -0.002431824 12 6 0.000115503 0.000934080 0.013108859 13 1 -0.008141181 -0.009460171 -0.009199042 14 1 -0.008836170 0.003795476 0.009521315 15 6 -0.004151847 0.004228671 0.002377183 16 6 -0.004392009 0.013110167 -0.002196599 17 6 0.002443679 0.007275153 0.012357761 18 1 0.000558120 -0.002764517 0.000121165 19 1 -0.000757577 0.001938438 -0.000128580 20 1 0.001235994 0.002624664 0.001241540 21 1 -0.001100423 -0.000873254 0.001207733 22 8 0.007939193 -0.005762508 -0.002825803 23 8 0.010672392 -0.009307955 -0.015253469 ------------------------------------------------------------------- Cartesian Forces: Max 0.015253469 RMS 0.005802607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010462554 RMS 0.003361637 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00334 0.00750 0.00986 0.01385 0.01551 Eigenvalues --- 0.01652 0.02053 0.02297 0.02575 0.03024 Eigenvalues --- 0.03287 0.03392 0.03522 0.03644 0.03955 Eigenvalues --- 0.04181 0.04284 0.04754 0.05067 0.05393 Eigenvalues --- 0.05587 0.05722 0.06301 0.06767 0.06884 Eigenvalues --- 0.07188 0.07669 0.07909 0.08396 0.08720 Eigenvalues --- 0.08960 0.09353 0.09499 0.09512 0.10575 Eigenvalues --- 0.13560 0.14603 0.17419 0.19371 0.20246 Eigenvalues --- 0.21995 0.23027 0.23666 0.24188 0.25092 Eigenvalues --- 0.25189 0.25477 0.25580 0.25708 0.26353 Eigenvalues --- 0.26698 0.26784 0.27190 0.28414 0.29443 Eigenvalues --- 0.29976 0.30141 0.32076 0.33846 0.34477 Eigenvalues --- 0.41803 0.46974 0.64003 Eigenvectors required to have negative eigenvalues: D63 D66 D64 D67 D60 1 0.24780 0.23831 0.22126 0.21177 0.20182 D27 D62 D70 D24 D69 1 -0.19514 0.18813 -0.18248 -0.17945 -0.17929 RFO step: Lambda0=6.666503791D-03 Lambda=-2.89148531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11965133 RMS(Int)= 0.03297530 Iteration 2 RMS(Cart)= 0.02884492 RMS(Int)= 0.00475169 Iteration 3 RMS(Cart)= 0.00146626 RMS(Int)= 0.00460892 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00460892 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00460892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86574 0.00151 0.00000 0.00269 0.00426 2.87000 R2 2.53833 0.00357 0.00000 -0.00038 -0.00012 2.53821 R3 2.02897 -0.00006 0.00000 -0.00182 -0.00182 2.02714 R4 2.07502 -0.00028 0.00000 -0.00001 -0.00001 2.07501 R5 2.97491 0.00452 0.00000 -0.00412 -0.00221 2.97270 R6 2.99813 0.00463 0.00000 -0.01737 -0.01663 2.98150 R7 2.91614 0.00134 0.00000 -0.00239 -0.00359 2.91255 R8 2.07345 0.00000 0.00000 0.00263 0.00263 2.07608 R9 3.01927 0.00329 0.00000 -0.02090 -0.02145 2.99782 R10 2.90987 0.00638 0.00000 0.02870 0.02619 2.93606 R11 2.04287 -0.00001 0.00000 -0.00014 -0.00014 2.04273 R12 2.06366 -0.00051 0.00000 0.00857 0.00857 2.07224 R13 2.11956 -0.00110 0.00000 -0.00748 -0.00748 2.11208 R14 2.87367 -0.00284 0.00000 0.00370 0.00638 2.88005 R15 2.10888 0.00044 0.00000 0.00549 0.00549 2.11437 R16 2.05799 -0.00066 0.00000 0.00222 0.00222 2.06021 R17 3.01520 0.00729 0.00000 -0.01280 -0.02510 2.99010 R18 2.07656 0.00150 0.00000 0.01139 0.01139 2.08795 R19 2.72002 0.00987 0.00000 -0.00753 -0.01243 2.70759 R20 2.07829 0.00041 0.00000 -0.00127 -0.00127 2.07702 R21 2.75245 0.00317 0.00000 0.03395 0.03360 2.78605 R22 2.08088 -0.00098 0.00000 -0.00178 -0.00178 2.07910 R23 2.06742 0.00011 0.00000 0.00135 0.00135 2.06877 R24 2.72364 0.00415 0.00000 0.01176 0.01802 2.74166 R25 2.74441 -0.00395 0.00000 -0.03037 -0.02097 2.72344 A1 1.91346 0.00112 0.00000 -0.00669 -0.00709 1.90636 A2 2.12990 -0.00064 0.00000 0.00375 0.00393 2.13383 A3 2.23550 -0.00039 0.00000 0.00405 0.00403 2.23953 A4 2.10637 -0.00074 0.00000 0.01125 0.00975 2.11612 A5 1.73673 0.00010 0.00000 -0.02800 -0.02836 1.70836 A6 1.76829 0.00044 0.00000 -0.01082 -0.00902 1.75927 A7 1.97112 0.00022 0.00000 -0.02653 -0.02478 1.94634 A8 1.86375 -0.00011 0.00000 0.01319 0.01584 1.87959 A9 2.01517 0.00010 0.00000 0.04592 0.04008 2.05525 A10 1.85439 0.00115 0.00000 -0.01218 -0.01060 1.84379 A11 2.07565 -0.00222 0.00000 -0.04608 -0.04718 2.02847 A12 1.75320 -0.00007 0.00000 0.08475 0.08259 1.83578 A13 1.92819 -0.00104 0.00000 0.03777 0.03972 1.96790 A14 2.18704 -0.00189 0.00000 -0.06909 -0.06480 2.12224 A15 1.67658 0.00376 0.00000 -0.00359 -0.00628 1.67030 A16 2.06748 0.00004 0.00000 0.01984 0.01602 2.08350 A17 2.17487 0.00021 0.00000 -0.00700 -0.00721 2.16767 A18 2.01368 0.00022 0.00000 0.00530 0.00583 2.01951 A19 2.05212 -0.00057 0.00000 -0.04236 -0.03930 2.01281 A20 1.90897 -0.00310 0.00000 0.01548 0.01292 1.92189 A21 1.77144 0.00370 0.00000 0.05456 0.05072 1.82216 A22 1.72573 0.00322 0.00000 0.00535 0.00552 1.73125 A23 2.10923 -0.00180 0.00000 -0.05004 -0.04883 2.06039 A24 1.88958 -0.00237 0.00000 0.02408 0.02375 1.91332 A25 1.77208 0.00329 0.00000 0.02935 0.02428 1.79637 A26 1.91920 0.00040 0.00000 0.00293 0.00201 1.92121 A27 1.98714 -0.00228 0.00000 0.00158 0.00408 1.99121 A28 1.82662 -0.00090 0.00000 -0.00940 -0.00834 1.81827 A29 1.78858 0.00134 0.00000 -0.00454 -0.00468 1.78391 A30 1.78807 0.00046 0.00000 0.01872 0.01360 1.80168 A31 2.01887 -0.00108 0.00000 -0.06006 -0.05963 1.95924 A32 1.97086 0.00150 0.00000 0.03010 0.03758 2.00844 A33 1.98020 0.00067 0.00000 -0.00391 -0.00112 1.97909 A34 1.80403 -0.00127 0.00000 0.04072 0.02816 1.83220 A35 1.89005 -0.00024 0.00000 -0.01224 -0.00902 1.88102 A36 1.99902 -0.00148 0.00000 0.00711 -0.00066 1.99836 A37 1.97926 -0.00091 0.00000 0.03749 0.03820 2.01746 A38 1.81698 0.00565 0.00000 -0.02068 -0.00769 1.80929 A39 1.95501 0.00183 0.00000 0.03467 0.03618 1.99119 A40 1.80280 -0.00412 0.00000 -0.02862 -0.04045 1.76234 A41 1.89295 -0.00100 0.00000 -0.04707 -0.04645 1.84650 A42 2.01972 -0.00018 0.00000 0.00189 0.00171 2.02143 A43 1.91234 0.00122 0.00000 -0.04473 -0.04297 1.86937 A44 1.94846 -0.00353 0.00000 0.01773 0.01984 1.96831 A45 1.89912 0.00114 0.00000 0.01231 0.01403 1.91315 A46 1.87407 0.00369 0.00000 -0.00984 -0.00843 1.86563 A47 1.79626 -0.00252 0.00000 0.02629 0.01849 1.81476 A48 1.81279 0.00386 0.00000 0.07999 0.05218 1.86497 A49 1.79323 0.01046 0.00000 0.01389 0.00062 1.79385 A50 3.75922 0.00101 0.00000 0.03093 0.02836 3.78758 A51 2.36061 -0.00122 0.00000 -0.00130 -0.00068 2.35993 D1 -3.06544 -0.00061 0.00000 -0.03355 -0.03172 -3.09715 D2 1.05394 -0.00054 0.00000 0.01762 0.01786 1.07180 D3 -1.01528 -0.00081 0.00000 -0.01902 -0.01316 -1.02844 D4 -0.01620 0.00027 0.00000 -0.02161 -0.02186 -0.03806 D5 -2.18002 0.00034 0.00000 0.02955 0.02772 -2.15230 D6 2.03395 0.00007 0.00000 -0.00708 -0.00331 2.03065 D7 -0.03606 -0.00035 0.00000 0.00567 0.00571 -0.03035 D8 2.84525 0.00192 0.00000 0.09209 0.08918 2.93443 D9 -3.07816 -0.00130 0.00000 -0.00711 -0.00485 -3.08300 D10 -0.19685 0.00098 0.00000 0.07931 0.07862 -0.11822 D11 2.29463 0.00429 0.00000 0.09542 0.09580 2.39044 D12 0.34673 0.00269 0.00000 0.10256 0.10295 0.44968 D13 -1.64713 0.00478 0.00000 0.04349 0.04424 -1.60289 D14 0.03875 0.00500 0.00000 0.11571 0.11539 0.15414 D15 -1.90915 0.00340 0.00000 0.12285 0.12254 -1.78661 D16 2.38018 0.00549 0.00000 0.06377 0.06383 2.44401 D17 -2.11297 0.00488 0.00000 0.08242 0.08170 -2.03127 D18 2.22231 0.00329 0.00000 0.08956 0.08885 2.31116 D19 0.22846 0.00537 0.00000 0.03049 0.03014 0.25859 D20 1.01183 -0.00044 0.00000 0.14676 0.14375 1.15559 D21 -2.99753 -0.00007 0.00000 0.24019 0.23811 -2.75942 D22 -0.94369 0.00177 0.00000 0.18986 0.19632 -0.74737 D23 -3.05208 -0.00111 0.00000 0.16028 0.15780 -2.89428 D24 -0.77825 -0.00074 0.00000 0.25372 0.25215 -0.52610 D25 1.27559 0.00110 0.00000 0.20338 0.21036 1.48595 D26 -0.84468 -0.00084 0.00000 0.16927 0.16837 -0.67631 D27 1.42915 -0.00046 0.00000 0.26271 0.26272 1.69187 D28 -2.80020 0.00138 0.00000 0.21238 0.22093 -2.57927 D29 -2.76613 -0.00198 0.00000 -0.12197 -0.12502 -2.89114 D30 0.61209 -0.00405 0.00000 -0.19844 -0.19947 0.41262 D31 -0.57981 -0.00404 0.00000 -0.11562 -0.11490 -0.69472 D32 2.79841 -0.00612 0.00000 -0.19209 -0.18936 2.60905 D33 1.21752 -0.00033 0.00000 -0.08280 -0.09041 1.12711 D34 -1.68744 -0.00240 0.00000 -0.15927 -0.16486 -1.85231 D35 0.02193 0.00738 0.00000 0.16438 0.16260 0.18454 D36 1.94910 0.00805 0.00000 0.16849 0.16536 2.11446 D37 -2.33868 0.00860 0.00000 0.16568 0.16328 -2.17540 D38 2.17224 0.00626 0.00000 0.14427 0.14462 2.31686 D39 -2.18378 0.00692 0.00000 0.14837 0.14738 -2.03640 D40 -0.18837 0.00748 0.00000 0.14557 0.14530 -0.04307 D41 -1.81923 0.00579 0.00000 0.07931 0.08333 -1.73591 D42 0.10793 0.00645 0.00000 0.08342 0.08608 0.19402 D43 2.10334 0.00701 0.00000 0.08061 0.08400 2.18734 D44 -1.06937 0.00057 0.00000 0.17903 0.18131 -0.88806 D45 3.05054 0.00003 0.00000 0.20574 0.20703 -3.02561 D46 0.85936 -0.00006 0.00000 0.24791 0.23827 1.09763 D47 -3.14002 0.00020 0.00000 0.15996 0.16344 -2.97658 D48 0.97989 -0.00034 0.00000 0.18666 0.18916 1.16906 D49 -1.21129 -0.00043 0.00000 0.22884 0.22040 -0.99089 D50 1.04149 -0.00072 0.00000 0.14981 0.15014 1.19163 D51 -1.12178 -0.00126 0.00000 0.17651 0.17586 -0.94592 D52 2.97022 -0.00134 0.00000 0.21869 0.20710 -3.10587 D53 0.96159 -0.00627 0.00000 -0.10470 -0.10864 0.85294 D54 -1.03553 -0.00764 0.00000 -0.11582 -0.11715 -1.15268 D55 -3.01421 -0.00489 0.00000 -0.15174 -0.15428 3.11469 D56 1.27185 -0.00626 0.00000 -0.16287 -0.16279 1.10907 D57 -1.04668 -0.00360 0.00000 -0.15622 -0.15883 -1.20550 D58 -3.04379 -0.00498 0.00000 -0.16734 -0.16734 3.07205 D59 0.07757 -0.00037 0.00000 -0.21743 -0.21659 -0.13902 D60 -2.20809 0.00057 0.00000 -0.31120 -0.31085 -2.51893 D61 2.04153 0.00323 0.00000 -0.25574 -0.24918 1.79235 D62 2.26640 -0.00099 0.00000 -0.28094 -0.28118 1.98522 D63 -0.01926 -0.00005 0.00000 -0.37470 -0.37543 -0.39470 D64 -2.05283 0.00261 0.00000 -0.31924 -0.31377 -2.36660 D65 -1.97392 -0.00172 0.00000 -0.27269 -0.27521 -2.24913 D66 2.02361 -0.00078 0.00000 -0.36646 -0.36947 1.65414 D67 -0.00996 0.00189 0.00000 -0.31100 -0.30780 -0.31776 D68 -2.40462 0.00170 0.00000 0.26860 0.27908 -2.12555 D69 -0.48582 0.00217 0.00000 0.32435 0.32812 -0.15770 D70 1.61951 0.00216 0.00000 0.33542 0.33736 1.95687 D71 2.58910 -0.00381 0.00000 0.16918 0.15854 2.74764 D72 0.49549 -0.00277 0.00000 0.18210 0.17861 0.67410 D73 -1.58155 -0.00230 0.00000 0.17838 0.17631 -1.40524 D74 -1.24713 -0.00203 0.00000 -0.24593 -0.24436 -1.49150 D75 2.81211 -0.00346 0.00000 -0.22569 -0.22657 2.58554 D76 0.82781 -0.00689 0.00000 -0.23192 -0.23180 0.59600 D77 1.22334 0.00355 0.00000 -0.00844 -0.00946 1.21388 D78 -2.82873 0.00357 0.00000 -0.00086 0.00047 -2.82826 D79 -0.82622 0.00518 0.00000 0.02086 0.02118 -0.80505 Item Value Threshold Converged? Maximum Force 0.010463 0.000450 NO RMS Force 0.003362 0.000300 NO Maximum Displacement 0.665354 0.001800 NO RMS Displacement 0.136149 0.001200 NO Predicted change in Energy=-1.457033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405888 0.846376 -0.096868 2 6 0 2.339890 1.160084 -1.581388 3 6 0 2.345487 -1.406793 -1.159918 4 6 0 2.427913 -0.485801 0.073143 5 1 0 2.503457 1.613435 0.646654 6 1 0 2.354734 2.195768 -1.945868 7 1 0 2.118281 -2.407477 -0.767538 8 1 0 2.656860 -0.975100 1.009443 9 6 0 0.965242 0.459832 -1.888948 10 1 0 0.286470 1.024268 -2.539461 11 1 0 0.337476 0.422851 -0.964983 12 6 0 1.345883 -0.955716 -2.306179 13 1 0 1.901107 -0.818075 -3.267774 14 1 0 0.605604 -1.710166 -2.573312 15 6 0 3.642957 -1.123985 -1.966497 16 6 0 3.654952 0.453308 -2.091632 17 6 0 5.645787 -0.231698 -1.221015 18 1 0 3.650072 -1.641561 -2.942642 19 1 0 4.053698 0.824539 -3.046218 20 1 0 6.206967 -0.154431 -2.164185 21 1 0 6.247815 -0.232268 -0.306668 22 8 0 4.862451 -1.450975 -1.289144 23 8 0 4.659078 0.808125 -1.072103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518739 0.000000 3 C 2.492087 2.601255 0.000000 4 C 1.343162 2.335413 1.541253 0.000000 5 H 1.072718 2.279573 3.522845 2.177479 0.000000 6 H 2.289602 1.098047 3.687309 3.357465 2.661278 7 H 3.334679 3.665918 1.098614 2.120249 4.279724 8 H 2.145853 3.372222 2.233706 1.080967 2.618332 9 C 2.331615 1.573087 2.433280 2.623629 3.182166 10 H 3.238803 2.269997 3.471707 3.700241 3.926001 11 H 2.282833 2.221065 2.723547 2.504652 2.950651 12 C 3.041744 2.447444 1.586378 2.655707 4.081635 13 H 3.616607 2.636198 2.233186 3.398478 4.647345 14 H 3.988697 3.497141 2.262059 3.438546 5.001635 15 C 2.984657 2.657679 1.553698 2.458402 3.952276 16 C 2.386158 1.577742 2.458204 2.659662 3.189051 17 C 3.594843 3.604980 3.503793 3.477661 4.094745 18 H 3.979479 3.379172 2.221522 3.453174 4.979234 19 H 3.378524 2.279355 3.384517 3.753742 4.082023 20 H 4.441127 4.125758 4.181864 4.404167 4.974148 21 H 3.995984 4.339980 4.163617 3.847101 4.282015 22 O 3.568479 3.642300 2.520666 2.952010 4.324670 23 O 2.455486 2.400392 3.204103 2.822043 2.872168 6 7 8 9 10 6 H 0.000000 7 H 4.757545 0.000000 8 H 4.345060 2.345088 0.000000 9 C 2.224274 3.287632 3.649832 0.000000 10 H 2.449996 4.274590 4.712849 1.096580 0.000000 11 H 2.859143 3.349778 3.351443 1.117663 1.686204 12 C 3.328581 2.252027 3.565444 1.524056 2.257679 13 H 3.322117 2.970613 4.346309 2.100012 2.555723 14 H 4.325443 2.456675 4.193341 2.303603 2.753202 15 C 3.560997 2.325831 3.138594 3.112016 4.026075 16 C 2.178986 3.506947 3.557134 2.697344 3.445754 17 C 4.153196 4.169287 3.802798 4.778269 5.660215 18 H 4.170917 2.768409 4.129118 3.568534 4.310803 19 H 2.444897 4.402744 4.651693 3.318259 3.806403 20 H 4.517831 4.872801 4.832046 5.284765 6.048342 21 H 4.872208 4.690095 3.896011 5.557714 6.488596 22 O 4.474222 2.952531 3.220961 4.381687 5.350675 23 O 2.828255 4.109563 3.394348 3.799075 4.617312 11 12 13 14 15 11 H 0.000000 12 C 2.171667 0.000000 13 H 3.047570 1.118875 0.000000 14 H 2.684841 1.090214 1.719427 0.000000 15 C 3.784433 2.328142 2.195664 3.152355 0.000000 16 C 3.503700 2.713518 2.464893 3.769769 1.582294 17 C 5.354639 4.493435 4.307632 5.423838 2.315869 18 H 4.375640 2.486917 1.960286 3.067556 1.104896 19 H 4.278224 3.324038 2.716784 4.305545 2.265226 20 H 6.018493 4.928727 4.494303 5.827775 2.748320 21 H 5.982864 5.343253 5.291993 6.257507 3.214884 22 O 4.908330 3.694035 3.617333 4.453876 1.432793 23 O 4.340064 3.951119 3.882255 5.002606 2.359130 16 17 18 19 20 16 C 0.000000 17 C 2.278296 0.000000 18 H 2.261132 2.989079 0.000000 19 H 1.099111 2.642301 2.501058 0.000000 20 H 2.624383 1.100211 3.058637 2.524466 0.000000 21 H 3.221653 1.094745 3.960143 3.665532 1.859596 22 O 2.393394 1.450825 2.059184 2.986529 2.062631 23 O 1.474315 1.441181 3.243142 2.064918 2.124880 21 22 23 21 H 0.000000 22 O 2.090392 0.000000 23 O 2.047533 2.278596 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732724 -1.324362 0.943492 2 6 0 0.948583 -1.135822 -0.547959 3 6 0 0.652705 1.150007 0.657847 4 6 0 0.564113 -0.123607 1.521282 5 1 0 0.652989 -2.295440 1.392237 6 1 0 1.066595 -1.996416 -1.219643 7 1 0 0.746565 1.983190 1.367741 8 1 0 0.213065 0.019612 2.533578 9 6 0 2.266583 -0.280715 -0.468778 10 1 0 3.048338 -0.556244 -1.186713 11 1 0 2.811380 -0.501313 0.481855 12 6 0 1.781075 1.163893 -0.457134 13 1 0 1.321300 1.306663 -1.467137 14 1 0 2.461277 2.013336 -0.391267 15 6 0 -0.541121 1.054468 -0.331915 16 6 0 -0.385352 -0.394474 -0.948323 17 6 0 -2.498054 -0.166800 -0.126564 18 1 0 -0.521619 1.858101 -1.089931 19 1 0 -0.667156 -0.463633 -2.008440 20 1 0 -2.971246 0.026580 -1.100811 21 1 0 -3.168503 -0.503447 0.670701 22 8 0 -1.837562 1.059944 0.278089 23 8 0 -1.427504 -1.128258 -0.207321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1363959 1.1782579 1.0378447 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4865137435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998132 -0.059758 -0.002942 -0.012340 Ang= -7.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.523373233095E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9986 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 0.007318748 -0.001053266 -0.000965670 2 6 -0.003042034 -0.003673779 0.002973478 3 6 0.001547679 0.006562209 0.000592976 4 6 0.000156542 -0.010030736 0.005307903 5 1 -0.000834198 0.000177589 0.000127140 6 1 -0.001171761 0.002502385 0.007433142 7 1 0.006491160 -0.005149375 -0.009450057 8 1 -0.005754796 -0.001007565 0.001038997 9 6 -0.007290604 0.001963423 -0.010195945 10 1 0.007721388 -0.001888349 -0.009055850 11 1 -0.000290579 0.000945455 -0.001217315 12 6 0.003650799 0.004967547 0.008940259 13 1 -0.005293365 -0.007915053 -0.004333360 14 1 -0.007418357 0.004872183 0.009919547 15 6 -0.004094058 0.006692663 0.002817468 16 6 -0.003813192 0.008746014 0.002255903 17 6 -0.001515990 0.002110339 0.009337238 18 1 0.004580179 -0.002610785 0.001095884 19 1 -0.005931518 -0.000120684 -0.002529575 20 1 0.001053912 0.003298029 0.001341190 21 1 -0.001136048 -0.002620634 0.000549871 22 8 0.003705035 -0.002811825 0.002768645 23 8 0.011361057 -0.003955784 -0.018751869 ------------------------------------------------------------------- Cartesian Forces: Max 0.018751869 RMS 0.005529665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008915473 RMS 0.002828772 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 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 --- 0.00493 0.00736 0.00985 0.01371 0.01526 Eigenvalues --- 0.01655 0.02064 0.02289 0.02564 0.03027 Eigenvalues --- 0.03277 0.03431 0.03558 0.03679 0.04004 Eigenvalues --- 0.04201 0.04335 0.04752 0.05062 0.05414 Eigenvalues --- 0.05609 0.05727 0.06415 0.06785 0.07043 Eigenvalues --- 0.07250 0.07785 0.07922 0.08429 0.08824 Eigenvalues --- 0.09088 0.09513 0.09533 0.09611 0.10734 Eigenvalues --- 0.13724 0.14948 0.17552 0.19736 0.20616 Eigenvalues --- 0.22138 0.23223 0.23903 0.24222 0.25098 Eigenvalues --- 0.25190 0.25500 0.25633 0.25736 0.26266 Eigenvalues --- 0.26773 0.27190 0.27375 0.28775 0.29587 Eigenvalues --- 0.30144 0.30344 0.32243 0.34006 0.34357 Eigenvalues --- 0.41893 0.47000 0.64166 Eigenvectors required to have negative eigenvalues: D63 D66 D27 D28 D24 1 -0.20896 -0.19842 0.19186 0.18628 0.18034 D25 D60 D64 D21 D62 1 0.17476 -0.17004 -0.16124 0.15871 -0.15769 RFO step: Lambda0=2.302974285D-02 Lambda=-1.42491528D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10179383 RMS(Int)= 0.02317306 Iteration 2 RMS(Cart)= 0.02099780 RMS(Int)= 0.00319734 Iteration 3 RMS(Cart)= 0.00070158 RMS(Int)= 0.00314708 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00314708 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00314708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87000 0.00311 0.00000 0.02043 0.01958 2.88958 R2 2.53821 0.00468 0.00000 0.01510 0.01390 2.55211 R3 2.02714 0.00014 0.00000 -0.00202 -0.00202 2.02512 R4 2.07501 -0.00012 0.00000 -0.00582 -0.00582 2.06919 R5 2.97270 0.00299 0.00000 0.02617 0.02799 3.00069 R6 2.98150 0.00141 0.00000 -0.00257 -0.00323 2.97827 R7 2.91255 -0.00126 0.00000 -0.00613 -0.00628 2.90626 R8 2.07608 -0.00003 0.00000 0.00144 0.00144 2.07752 R9 2.99782 0.00240 0.00000 0.03062 0.03126 3.02908 R10 2.93606 0.00098 0.00000 0.00586 0.00544 2.94151 R11 2.04273 0.00014 0.00000 -0.00099 -0.00099 2.04174 R12 2.07224 -0.00038 0.00000 -0.00821 -0.00821 2.06403 R13 2.11208 -0.00087 0.00000 0.00320 0.00320 2.11527 R14 2.88005 -0.00559 0.00000 -0.03396 -0.03118 2.84887 R15 2.11437 0.00012 0.00000 -0.00067 -0.00067 2.11370 R16 2.06021 -0.00076 0.00000 -0.00308 -0.00308 2.05712 R17 2.99010 0.00271 0.00000 -0.00534 -0.01329 2.97681 R18 2.08795 0.00028 0.00000 0.00353 0.00353 2.09148 R19 2.70759 0.00654 0.00000 0.00301 0.00086 2.70845 R20 2.07702 0.00000 0.00000 -0.00278 -0.00278 2.07423 R21 2.78605 -0.00080 0.00000 0.01478 0.01401 2.80006 R22 2.07910 -0.00038 0.00000 -0.00326 -0.00326 2.07584 R23 2.06877 -0.00016 0.00000 0.00172 0.00172 2.07049 R24 2.74166 0.00181 0.00000 0.02805 0.03283 2.77449 R25 2.72344 -0.00429 0.00000 -0.03691 -0.03237 2.69107 A1 1.90636 0.00131 0.00000 -0.00512 -0.00610 1.90026 A2 2.13383 -0.00061 0.00000 0.00616 0.00631 2.14014 A3 2.23953 -0.00059 0.00000 0.00226 0.00221 2.24174 A4 2.11612 -0.00052 0.00000 0.04414 0.04313 2.15925 A5 1.70836 0.00217 0.00000 0.00003 0.00162 1.70998 A6 1.75927 -0.00135 0.00000 -0.06193 -0.06111 1.69817 A7 1.94634 -0.00059 0.00000 -0.03857 -0.03754 1.90880 A8 1.87959 0.00067 0.00000 0.01300 0.01651 1.89610 A9 2.05525 -0.00046 0.00000 0.04864 0.04326 2.09851 A10 1.84379 0.00064 0.00000 -0.01394 -0.01571 1.82808 A11 2.02847 -0.00079 0.00000 -0.00115 0.00022 2.02869 A12 1.83578 0.00007 0.00000 0.04200 0.04118 1.87697 A13 1.96790 -0.00060 0.00000 -0.00173 0.00046 1.96836 A14 2.12224 -0.00169 0.00000 0.00096 0.00374 2.12598 A15 1.67030 0.00227 0.00000 -0.02293 -0.02684 1.64345 A16 2.08350 -0.00205 0.00000 -0.01063 -0.01044 2.07305 A17 2.16767 0.00162 0.00000 0.01069 0.01006 2.17773 A18 2.01951 0.00063 0.00000 0.00523 0.00487 2.02439 A19 2.01281 0.00034 0.00000 0.01474 0.01576 2.02858 A20 1.92189 -0.00231 0.00000 -0.04894 -0.05073 1.87116 A21 1.82216 0.00078 0.00000 -0.01211 -0.01359 1.80857 A22 1.73125 0.00319 0.00000 0.05504 0.05569 1.78694 A23 2.06039 -0.00003 0.00000 0.02163 0.02178 2.08217 A24 1.91332 -0.00245 0.00000 -0.03847 -0.03983 1.87349 A25 1.79637 0.00456 0.00000 0.01039 0.00969 1.80606 A26 1.92121 -0.00116 0.00000 -0.03482 -0.03534 1.88587 A27 1.99121 -0.00254 0.00000 -0.01307 -0.01267 1.97854 A28 1.81827 -0.00032 0.00000 0.00610 0.00584 1.82412 A29 1.78391 0.00267 0.00000 0.04835 0.04856 1.83246 A30 1.80168 0.00039 0.00000 -0.02756 -0.03094 1.77073 A31 1.95924 -0.00013 0.00000 -0.03033 -0.03126 1.92798 A32 2.00844 -0.00094 0.00000 0.02746 0.03549 2.04392 A33 1.97909 -0.00055 0.00000 -0.00197 -0.00170 1.97738 A34 1.83220 0.00145 0.00000 0.04663 0.03956 1.87175 A35 1.88102 -0.00014 0.00000 -0.00886 -0.00767 1.87335 A36 1.99836 -0.00039 0.00000 0.00730 0.00226 2.00062 A37 2.01746 -0.00131 0.00000 0.02530 0.02752 2.04499 A38 1.80929 0.00492 0.00000 0.04399 0.04992 1.85921 A39 1.99119 0.00106 0.00000 0.03234 0.03052 2.02171 A40 1.76234 -0.00376 0.00000 -0.08297 -0.08875 1.67360 A41 1.84650 -0.00039 0.00000 -0.04956 -0.04893 1.79757 A42 2.02143 -0.00010 0.00000 -0.00153 -0.00172 2.01972 A43 1.86937 0.00242 0.00000 0.00626 0.00767 1.87704 A44 1.96831 -0.00368 0.00000 -0.00771 -0.00396 1.96435 A45 1.91315 -0.00105 0.00000 -0.03327 -0.03155 1.88160 A46 1.86563 0.00363 0.00000 0.02393 0.02319 1.88883 A47 1.81476 -0.00144 0.00000 0.01208 0.00522 1.81997 A48 1.86497 -0.00018 0.00000 -0.00028 -0.01858 1.84639 A49 1.79385 0.00892 0.00000 0.04659 0.04135 1.83520 A50 3.78758 0.00203 0.00000 -0.00268 -0.00298 3.78460 A51 2.35993 -0.00242 0.00000 -0.02831 -0.02750 2.33244 D1 -3.09715 -0.00039 0.00000 -0.00994 -0.00735 -3.10450 D2 1.07180 -0.00107 0.00000 0.01621 0.01706 1.08886 D3 -1.02844 -0.00088 0.00000 -0.01820 -0.01278 -1.04122 D4 -0.03806 0.00097 0.00000 0.02924 0.02985 -0.00821 D5 -2.15230 0.00029 0.00000 0.05539 0.05425 -2.09804 D6 2.03065 0.00048 0.00000 0.02098 0.02442 2.05507 D7 -0.03035 0.00084 0.00000 -0.00751 -0.00732 -0.03767 D8 2.93443 0.00232 0.00000 0.02994 0.02802 2.96245 D9 -3.08300 -0.00063 0.00000 -0.04994 -0.04753 -3.13054 D10 -0.11822 0.00085 0.00000 -0.01250 -0.01219 -0.13041 D11 2.39044 0.00478 0.00000 -0.03613 -0.03615 2.35429 D12 0.44968 0.00211 0.00000 -0.08149 -0.08086 0.36882 D13 -1.60289 0.00566 0.00000 -0.00635 -0.00643 -1.60931 D14 0.15414 0.00436 0.00000 -0.06948 -0.06952 0.08462 D15 -1.78661 0.00170 0.00000 -0.11485 -0.11424 -1.90085 D16 2.44401 0.00524 0.00000 -0.03970 -0.03981 2.40420 D17 -2.03127 0.00435 0.00000 -0.09386 -0.09463 -2.12590 D18 2.31116 0.00168 0.00000 -0.13923 -0.13934 2.17182 D19 0.25859 0.00523 0.00000 -0.06408 -0.06491 0.19368 D20 1.15559 -0.00105 0.00000 0.15460 0.15333 1.30891 D21 -2.75942 -0.00131 0.00000 0.24343 0.24127 -2.51814 D22 -0.74737 0.00073 0.00000 0.22413 0.22893 -0.51844 D23 -2.89428 -0.00207 0.00000 0.17786 0.17723 -2.71705 D24 -0.52610 -0.00233 0.00000 0.26668 0.26518 -0.26092 D25 1.48595 -0.00029 0.00000 0.24738 0.25284 1.73878 D26 -0.67631 -0.00265 0.00000 0.17502 0.17562 -0.50069 D27 1.69187 -0.00291 0.00000 0.26384 0.26357 1.95544 D28 -2.57927 -0.00086 0.00000 0.24454 0.25123 -2.32804 D29 -2.89114 -0.00120 0.00000 0.00958 0.00669 -2.88445 D30 0.41262 -0.00268 0.00000 -0.02549 -0.02628 0.38635 D31 -0.69472 -0.00201 0.00000 -0.00479 -0.00511 -0.69982 D32 2.60905 -0.00350 0.00000 -0.03986 -0.03808 2.57098 D33 1.12711 0.00041 0.00000 -0.00818 -0.01309 1.11403 D34 -1.85231 -0.00108 0.00000 -0.04325 -0.04606 -1.89836 D35 0.18454 0.00484 0.00000 0.01061 0.01052 0.19505 D36 2.11446 0.00620 0.00000 0.00915 0.00809 2.12256 D37 -2.17540 0.00725 0.00000 0.03893 0.03801 -2.13738 D38 2.31686 0.00459 0.00000 -0.01094 -0.01043 2.30643 D39 -2.03640 0.00595 0.00000 -0.01240 -0.01286 -2.04926 D40 -0.04307 0.00700 0.00000 0.01737 0.01706 -0.02601 D41 -1.73591 0.00371 0.00000 -0.02453 -0.02184 -1.75775 D42 0.19402 0.00508 0.00000 -0.02599 -0.02426 0.16975 D43 2.18734 0.00613 0.00000 0.00378 0.00566 2.19300 D44 -0.88806 -0.00262 0.00000 0.10981 0.11018 -0.77788 D45 -3.02561 -0.00213 0.00000 0.14603 0.14602 -2.87960 D46 1.09763 -0.00108 0.00000 0.16141 0.15481 1.25244 D47 -2.97658 -0.00242 0.00000 0.09175 0.09259 -2.88399 D48 1.16906 -0.00194 0.00000 0.12797 0.12843 1.29749 D49 -0.99089 -0.00088 0.00000 0.14334 0.13722 -0.85367 D50 1.19163 -0.00261 0.00000 0.11134 0.11091 1.30254 D51 -0.94592 -0.00212 0.00000 0.14756 0.14675 -0.79917 D52 -3.10587 -0.00107 0.00000 0.16294 0.15554 -2.95032 D53 0.85294 -0.00523 0.00000 -0.00834 -0.00965 0.84329 D54 -1.15268 -0.00560 0.00000 0.02356 0.02322 -1.12947 D55 3.11469 -0.00408 0.00000 0.01768 0.01684 3.13154 D56 1.10907 -0.00445 0.00000 0.04958 0.04971 1.15878 D57 -1.20550 -0.00178 0.00000 0.07367 0.07234 -1.13316 D58 3.07205 -0.00215 0.00000 0.10557 0.10521 -3.10592 D59 -0.13902 0.00066 0.00000 -0.18986 -0.18807 -0.32709 D60 -2.51893 0.00197 0.00000 -0.27439 -0.27369 -2.79262 D61 1.79235 0.00413 0.00000 -0.18243 -0.17840 1.61395 D62 1.98522 0.00047 0.00000 -0.24587 -0.24579 1.73942 D63 -0.39470 0.00177 0.00000 -0.33041 -0.33141 -0.72610 D64 -2.36660 0.00394 0.00000 -0.23845 -0.23612 -2.60272 D65 -2.24913 0.00092 0.00000 -0.22845 -0.23078 -2.47991 D66 1.65414 0.00222 0.00000 -0.31298 -0.31639 1.33775 D67 -0.31776 0.00438 0.00000 -0.22102 -0.22111 -0.53887 D68 -2.12555 -0.00074 0.00000 0.26365 0.26848 -1.85707 D69 -0.15770 0.00017 0.00000 0.27265 0.27478 0.11708 D70 1.95687 0.00024 0.00000 0.29088 0.29041 2.24728 D71 2.74764 -0.00379 0.00000 0.10401 0.09312 2.84076 D72 0.67410 -0.00367 0.00000 0.11232 0.10931 0.78342 D73 -1.40524 -0.00307 0.00000 0.13119 0.12469 -1.28055 D74 -1.49150 -0.00092 0.00000 -0.21894 -0.21550 -1.70700 D75 2.58554 -0.00173 0.00000 -0.19976 -0.19844 2.38710 D76 0.59600 -0.00472 0.00000 -0.21889 -0.21384 0.38216 D77 1.21388 0.00372 0.00000 0.04432 0.04437 1.25825 D78 -2.82826 0.00376 0.00000 0.05535 0.05750 -2.77076 D79 -0.80505 0.00345 0.00000 0.03351 0.03412 -0.77093 Item Value Threshold Converged? Maximum Force 0.008915 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.549615 0.001800 NO RMS Displacement 0.116707 0.001200 NO Predicted change in Energy= 1.564429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422955 0.915066 -0.153577 2 6 0 2.305879 1.171155 -1.656525 3 6 0 2.405755 -1.364691 -1.149209 4 6 0 2.498324 -0.416615 0.058187 5 1 0 2.478352 1.708166 0.565002 6 1 0 2.263149 2.170839 -2.101228 7 1 0 2.219750 -2.356354 -0.712595 8 1 0 2.744297 -0.877229 1.004067 9 6 0 0.924335 0.427134 -1.899817 10 1 0 0.194384 0.954445 -2.517957 11 1 0 0.402484 0.366128 -0.911432 12 6 0 1.336689 -0.972894 -2.277459 13 1 0 1.883185 -0.852551 -3.245936 14 1 0 0.600840 -1.753019 -2.464391 15 6 0 3.637557 -1.086889 -2.059387 16 6 0 3.660894 0.488036 -2.082155 17 6 0 5.624975 -0.306510 -1.167076 18 1 0 3.489029 -1.536940 -3.059547 19 1 0 4.214193 0.946282 -2.912022 20 1 0 6.288873 -0.014156 -1.991966 21 1 0 6.117783 -0.513934 -0.210742 22 8 0 4.915618 -1.523852 -1.579988 23 8 0 4.588769 0.642924 -0.937349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529098 0.000000 3 C 2.487744 2.588023 0.000000 4 C 1.350518 2.344842 1.537927 0.000000 5 H 1.071649 2.292009 3.519409 2.184481 0.000000 6 H 2.322897 1.094968 3.664240 3.378357 2.714619 7 H 3.325054 3.652635 1.099375 2.105776 4.268425 8 H 2.157712 3.386272 2.233568 1.080443 2.635863 9 C 2.352296 1.587899 2.443083 2.650119 3.182977 10 H 3.249365 2.290728 3.484541 3.718126 3.910145 11 H 2.226652 2.196848 2.658076 2.438317 2.879262 12 C 3.042244 2.433482 1.602922 2.667224 4.070757 13 H 3.602569 2.607735 2.220728 3.389050 4.629766 14 H 3.972234 3.480028 2.266765 3.427801 4.968105 15 C 3.019138 2.652249 1.556577 2.496244 4.005434 16 C 2.331150 1.576033 2.424533 2.598274 3.145562 17 C 3.573844 3.665986 3.388723 3.359961 4.118283 18 H 3.948862 3.271407 2.202849 3.457874 4.968857 19 H 3.289153 2.295323 3.423238 3.691048 3.960215 20 H 4.380462 4.169140 4.196759 4.328205 4.901484 21 H 3.961952 4.411398 3.922201 3.630741 4.334163 22 O 3.767803 3.752287 2.551531 3.122963 4.581177 23 O 2.319290 2.451087 2.973373 2.546306 2.801010 6 7 8 9 10 6 H 0.000000 7 H 4.735574 0.000000 8 H 4.377794 2.325917 0.000000 9 C 2.207600 3.291717 3.666902 0.000000 10 H 2.435788 4.280517 4.718235 1.092237 0.000000 11 H 2.852134 3.279314 3.270957 1.119355 1.723468 12 C 3.282140 2.267721 3.571964 1.507557 2.253294 13 H 3.255091 2.965218 4.336433 2.090220 2.578223 14 H 4.276894 2.460422 4.170326 2.275183 2.738326 15 C 3.536034 2.331430 3.197909 3.111157 4.028990 16 C 2.187666 3.470324 3.496979 2.743303 3.524791 17 C 4.279226 4.000496 3.652107 4.813643 5.736393 18 H 4.021043 2.791181 4.183636 3.432232 4.165934 19 H 2.442028 4.441023 4.563063 3.480983 4.039086 20 H 4.581768 4.866255 4.720712 5.383446 6.193355 21 H 5.063611 4.340626 3.603908 5.541705 6.524265 22 O 4.577994 2.951802 3.436582 4.454096 5.414036 23 O 3.016231 3.828633 3.079291 3.794863 4.680382 11 12 13 14 15 11 H 0.000000 12 C 2.128791 0.000000 13 H 3.021185 1.118520 0.000000 14 H 2.634731 1.088582 1.751018 0.000000 15 C 3.727566 2.313988 2.130876 3.135188 0.000000 16 C 3.464489 2.752161 2.512331 3.812134 1.575262 17 C 5.271831 4.479555 4.315183 5.386775 2.314096 18 H 4.214597 2.358470 1.755524 2.956778 1.106765 19 H 4.343738 3.516524 2.963257 4.532430 2.278877 20 H 5.996811 5.052209 4.656762 5.966620 2.860905 21 H 5.824957 5.228846 5.221004 6.086948 3.145996 22 O 4.938356 3.687648 3.524439 4.410441 1.433248 23 O 4.195505 3.870760 3.858264 4.896527 2.270688 16 17 18 19 20 16 C 0.000000 17 C 2.307875 0.000000 18 H 2.255075 3.107679 0.000000 19 H 1.097638 2.569948 2.591143 0.000000 20 H 2.677051 1.098487 3.361209 2.464395 0.000000 21 H 3.246912 1.095655 4.009062 3.612866 1.857904 22 O 2.423674 1.468198 2.055340 2.892728 2.082003 23 O 1.481730 1.424052 3.234959 2.032650 2.105784 21 22 23 21 H 0.000000 22 O 2.083260 0.000000 23 O 2.050406 2.283579 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785626 -1.446988 0.730256 2 6 0 1.049877 -1.013532 -0.712113 3 6 0 0.537019 1.027476 0.794249 4 6 0 0.497728 -0.353857 1.469227 5 1 0 0.795964 -2.474062 1.035939 6 1 0 1.273394 -1.711837 -1.525356 7 1 0 0.540856 1.745582 1.626675 8 1 0 0.117002 -0.376178 2.480121 9 6 0 2.319586 -0.100068 -0.438535 10 1 0 3.163351 -0.229704 -1.119884 11 1 0 2.752318 -0.419833 0.543019 12 6 0 1.732635 1.274887 -0.244331 13 1 0 1.282954 1.530362 -1.236101 14 1 0 2.356080 2.129992 0.010859 15 6 0 -0.569355 1.046348 -0.300518 16 6 0 -0.356556 -0.356581 -0.984590 17 6 0 -2.478950 -0.242894 -0.085255 18 1 0 -0.416109 1.897698 -0.990914 19 1 0 -0.772923 -0.464424 -1.994450 20 1 0 -3.029413 -0.215684 -1.035478 21 1 0 -3.066220 -0.521820 0.796661 22 8 0 -1.929980 1.098883 0.146850 23 8 0 -1.332884 -1.086239 -0.142030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1694832 1.1854735 1.0309787 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.1791084637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998531 -0.050028 0.008861 -0.018855 Ang= -6.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.353646907788E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 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 -0.001867450 -0.003578654 -0.000704509 2 6 -0.000250105 -0.003607897 0.009749596 3 6 -0.004214710 0.002007518 -0.002246564 4 6 -0.002826557 -0.002081841 0.003351617 5 1 0.000375445 0.000058160 -0.000321316 6 1 0.000804854 0.004393430 0.009280560 7 1 0.006116403 -0.005630274 -0.011202730 8 1 -0.004845322 0.000000203 0.000755370 9 6 0.003352697 0.004992205 0.001438641 10 1 0.007224603 -0.001068175 -0.008238274 11 1 -0.007226748 0.004105751 -0.003213422 12 6 0.006021399 -0.003535611 0.011053988 13 1 -0.008568129 -0.009133668 -0.007189369 14 1 -0.005737075 0.003595196 0.007327693 15 6 -0.005613005 -0.000871940 -0.000594147 16 6 0.005687088 -0.001765393 -0.002338983 17 6 0.000351594 -0.008616771 0.005144414 18 1 0.008806872 -0.004475203 -0.000687554 19 1 -0.009574088 0.000209017 -0.007366331 20 1 0.000348005 -0.000088938 0.000570251 21 1 -0.000958456 0.000684699 0.000470627 22 8 -0.001582563 0.009815921 0.001722521 23 8 0.014175248 0.014592266 -0.006762078 ------------------------------------------------------------------- Cartesian Forces: Max 0.014592266 RMS 0.005646679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360944 RMS 0.003027603 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00420 0.00756 0.00985 0.01354 0.01501 Eigenvalues --- 0.01657 0.02056 0.02282 0.02566 0.03028 Eigenvalues --- 0.03252 0.03401 0.03556 0.03675 0.03955 Eigenvalues --- 0.04183 0.04324 0.04732 0.05018 0.05388 Eigenvalues --- 0.05601 0.05728 0.06410 0.06733 0.07016 Eigenvalues --- 0.07265 0.07758 0.07886 0.08443 0.08837 Eigenvalues --- 0.09121 0.09491 0.09569 0.09678 0.10694 Eigenvalues --- 0.13626 0.14973 0.17221 0.19866 0.20930 Eigenvalues --- 0.22156 0.23273 0.24018 0.24289 0.25090 Eigenvalues --- 0.25169 0.25415 0.25597 0.25733 0.26097 Eigenvalues --- 0.26760 0.27217 0.27653 0.29042 0.29622 Eigenvalues --- 0.30167 0.30447 0.32259 0.33961 0.34071 Eigenvalues --- 0.41942 0.47017 0.64072 Eigenvectors required to have negative eigenvalues: D70 D69 D66 D63 D68 1 0.24000 0.23074 -0.22585 -0.21813 0.20790 D74 D75 D76 D67 D60 1 -0.20599 -0.19672 -0.18563 -0.17903 -0.17824 RFO step: Lambda0=5.698271942D-03 Lambda=-2.81772050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.11408303 RMS(Int)= 0.02090358 Iteration 2 RMS(Cart)= 0.02067833 RMS(Int)= 0.00321783 Iteration 3 RMS(Cart)= 0.00070902 RMS(Int)= 0.00318163 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00318163 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00318163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88958 -0.00147 0.00000 -0.00418 -0.00075 2.88882 R2 2.55211 0.00113 0.00000 0.00172 0.00428 2.55639 R3 2.02512 -0.00015 0.00000 -0.00186 -0.00186 2.02326 R4 2.06919 0.00021 0.00000 0.00207 0.00207 2.07126 R5 3.00069 0.00088 0.00000 -0.01174 -0.01125 2.98945 R6 2.97827 0.00582 0.00000 -0.00322 -0.00390 2.97437 R7 2.90626 0.00332 0.00000 0.00000 -0.00109 2.90517 R8 2.07752 -0.00041 0.00000 -0.00135 -0.00135 2.07617 R9 3.02908 -0.00240 0.00000 -0.03593 -0.03698 2.99210 R10 2.94151 0.00573 0.00000 0.02708 0.02553 2.96703 R11 2.04174 -0.00044 0.00000 -0.00236 -0.00236 2.03938 R12 2.06403 -0.00068 0.00000 0.00292 0.00292 2.06695 R13 2.11527 0.00031 0.00000 -0.00148 -0.00148 2.11379 R14 2.84887 0.00387 0.00000 0.02790 0.02946 2.87833 R15 2.11370 0.00106 0.00000 0.00766 0.00766 2.12136 R16 2.05712 0.00004 0.00000 0.00634 0.00634 2.06346 R17 2.97681 0.00502 0.00000 -0.06244 -0.06945 2.90736 R18 2.09148 0.00126 0.00000 0.01339 0.01339 2.10487 R19 2.70845 -0.00033 0.00000 -0.04108 -0.04377 2.66467 R20 2.07423 0.00083 0.00000 0.00333 0.00333 2.07756 R21 2.80006 0.00602 0.00000 0.04352 0.04440 2.84446 R22 2.07584 -0.00024 0.00000 0.00026 0.00026 2.07610 R23 2.07049 -0.00015 0.00000 0.00182 0.00182 2.07231 R24 2.77449 -0.00060 0.00000 -0.00341 -0.00136 2.77313 R25 2.69107 0.00125 0.00000 0.01000 0.01368 2.70475 A1 1.90026 -0.00012 0.00000 -0.00246 -0.00256 1.89770 A2 2.14014 -0.00021 0.00000 0.00162 0.00163 2.14177 A3 2.24174 0.00031 0.00000 0.00139 0.00142 2.24316 A4 2.15925 -0.00060 0.00000 0.01988 0.01927 2.17853 A5 1.70998 -0.00292 0.00000 -0.04473 -0.04657 1.66342 A6 1.69817 0.00374 0.00000 0.03467 0.03626 1.73443 A7 1.90880 0.00130 0.00000 -0.01432 -0.01183 1.89697 A8 1.89610 -0.00146 0.00000 -0.00378 -0.00393 1.89217 A9 2.09851 0.00000 0.00000 0.01397 0.01094 2.10945 A10 1.82808 0.00244 0.00000 0.03800 0.04183 1.86991 A11 2.02869 -0.00332 0.00000 -0.06955 -0.07365 1.95504 A12 1.87697 -0.00064 0.00000 0.05652 0.05518 1.93215 A13 1.96836 -0.00108 0.00000 0.02443 0.02673 1.99510 A14 2.12598 -0.00177 0.00000 -0.08765 -0.08772 2.03826 A15 1.64345 0.00378 0.00000 0.02498 0.02705 1.67051 A16 2.07305 0.00190 0.00000 0.01539 0.00999 2.08305 A17 2.17773 -0.00146 0.00000 -0.01297 -0.01133 2.16640 A18 2.02439 -0.00035 0.00000 0.00562 0.00731 2.03170 A19 2.02858 -0.00154 0.00000 -0.04074 -0.03705 1.99153 A20 1.87116 -0.00016 0.00000 0.01892 0.01703 1.88819 A21 1.80857 0.00344 0.00000 0.06187 0.05768 1.86625 A22 1.78694 0.00054 0.00000 0.00343 0.00311 1.79005 A23 2.08217 -0.00212 0.00000 -0.03968 -0.03761 2.04456 A24 1.87349 -0.00012 0.00000 0.00134 0.00036 1.87386 A25 1.80606 0.00016 0.00000 0.02922 0.02112 1.82718 A26 1.88587 0.00144 0.00000 0.00740 0.00632 1.89219 A27 1.97854 -0.00066 0.00000 -0.01050 -0.00657 1.97197 A28 1.82412 -0.00030 0.00000 0.01508 0.01819 1.84230 A29 1.83246 -0.00021 0.00000 0.02360 0.02312 1.85559 A30 1.77073 0.00179 0.00000 0.02857 0.02604 1.79677 A31 1.92798 -0.00117 0.00000 -0.05773 -0.05801 1.86997 A32 2.04392 0.00185 0.00000 0.04344 0.04857 2.09249 A33 1.97738 0.00170 0.00000 0.03045 0.03359 2.01097 A34 1.87175 -0.00396 0.00000 -0.01737 -0.02511 1.84665 A35 1.87335 -0.00008 0.00000 -0.02059 -0.01809 1.85526 A36 2.00062 -0.00197 0.00000 -0.01986 -0.02300 1.97762 A37 2.04499 -0.00028 0.00000 0.00573 0.00652 2.05151 A38 1.85921 0.00050 0.00000 -0.00739 -0.00215 1.85706 A39 2.02171 0.00124 0.00000 0.05849 0.05889 2.08060 A40 1.67360 0.00232 0.00000 -0.00058 -0.00583 1.66777 A41 1.79757 -0.00115 0.00000 -0.05424 -0.05416 1.74341 A42 2.01972 0.00016 0.00000 0.00742 0.00753 2.02725 A43 1.87704 -0.00171 0.00000 -0.05790 -0.05484 1.82220 A44 1.96435 -0.00008 0.00000 0.02632 0.02945 1.99380 A45 1.88160 0.00273 0.00000 0.02936 0.03107 1.91266 A46 1.88883 -0.00047 0.00000 -0.03412 -0.03296 1.85586 A47 1.81997 -0.00057 0.00000 0.03255 0.02313 1.84311 A48 1.84639 0.00609 0.00000 0.03097 0.00966 1.85605 A49 1.83520 0.00030 0.00000 -0.00657 -0.01489 1.82031 A50 3.78460 -0.00049 0.00000 0.01872 0.01455 3.79916 A51 2.33244 -0.00056 0.00000 -0.06017 -0.06133 2.27111 D1 -3.10450 -0.00060 0.00000 -0.01192 -0.01298 -3.11748 D2 1.08886 0.00050 0.00000 0.03412 0.03189 1.12075 D3 -1.04122 0.00028 0.00000 0.02180 0.02369 -1.01752 D4 -0.00821 -0.00096 0.00000 -0.00002 -0.00070 -0.00892 D5 -2.09804 0.00014 0.00000 0.04602 0.04417 -2.05387 D6 2.05507 -0.00008 0.00000 0.03370 0.03597 2.09104 D7 -0.03767 -0.00090 0.00000 -0.00635 -0.00562 -0.04329 D8 2.96245 -0.00009 0.00000 0.06485 0.06470 3.02715 D9 -3.13054 -0.00050 0.00000 -0.01914 -0.01882 3.13382 D10 -0.13041 0.00031 0.00000 0.05206 0.05150 -0.07892 D11 2.35429 0.00207 0.00000 0.09380 0.09432 2.44861 D12 0.36882 0.00236 0.00000 0.09938 0.09988 0.46870 D13 -1.60931 0.00105 0.00000 0.06302 0.06456 -1.54475 D14 0.08462 0.00384 0.00000 0.10332 0.10285 0.18747 D15 -1.90085 0.00413 0.00000 0.10891 0.10841 -1.79244 D16 2.40420 0.00282 0.00000 0.07255 0.07310 2.47730 D17 -2.12590 0.00468 0.00000 0.11077 0.11078 -2.01512 D18 2.17182 0.00497 0.00000 0.11635 0.11634 2.28816 D19 0.19368 0.00366 0.00000 0.07999 0.08102 0.27470 D20 1.30891 -0.00319 0.00000 0.05427 0.05212 1.36103 D21 -2.51814 -0.00411 0.00000 0.13760 0.13522 -2.38292 D22 -0.51844 -0.00536 0.00000 0.06750 0.06969 -0.44875 D23 -2.71705 -0.00250 0.00000 0.09410 0.09309 -2.62396 D24 -0.26092 -0.00342 0.00000 0.17744 0.17620 -0.08472 D25 1.73878 -0.00467 0.00000 0.10734 0.11066 1.84945 D26 -0.50069 -0.00208 0.00000 0.08176 0.08152 -0.41917 D27 1.95544 -0.00299 0.00000 0.16510 0.16463 2.12007 D28 -2.32804 -0.00425 0.00000 0.09500 0.09909 -2.22895 D29 -2.88445 -0.00208 0.00000 -0.14889 -0.14857 -3.03302 D30 0.38635 -0.00271 0.00000 -0.21232 -0.21202 0.17433 D31 -0.69982 -0.00379 0.00000 -0.13371 -0.13211 -0.83193 D32 2.57098 -0.00441 0.00000 -0.19714 -0.19556 2.37542 D33 1.11403 -0.00110 0.00000 -0.10173 -0.10425 1.00978 D34 -1.89836 -0.00173 0.00000 -0.16515 -0.16770 -2.06606 D35 0.19505 0.00580 0.00000 0.20914 0.20555 0.40061 D36 2.12256 0.00608 0.00000 0.24155 0.23809 2.36065 D37 -2.13738 0.00636 0.00000 0.26931 0.26689 -1.87050 D38 2.30643 0.00563 0.00000 0.22652 0.22527 2.53170 D39 -2.04926 0.00590 0.00000 0.25894 0.25781 -1.79144 D40 -0.02601 0.00619 0.00000 0.28670 0.28661 0.26059 D41 -1.75775 0.00533 0.00000 0.14945 0.15003 -1.60771 D42 0.16975 0.00561 0.00000 0.18187 0.18257 0.35233 D43 2.19300 0.00589 0.00000 0.20962 0.21137 2.40437 D44 -0.77788 0.00107 0.00000 0.14019 0.14267 -0.63521 D45 -2.87960 -0.00136 0.00000 0.11532 0.11682 -2.76278 D46 1.25244 -0.00168 0.00000 0.15899 0.15496 1.40739 D47 -2.88399 -0.00043 0.00000 0.10056 0.10318 -2.78080 D48 1.29749 -0.00286 0.00000 0.07569 0.07733 1.37482 D49 -0.85367 -0.00318 0.00000 0.11936 0.11547 -0.73820 D50 1.30254 -0.00116 0.00000 0.08979 0.08925 1.39179 D51 -0.79917 -0.00358 0.00000 0.06492 0.06340 -0.73577 D52 -2.95032 -0.00391 0.00000 0.10859 0.10153 -2.84879 D53 0.84329 -0.00354 0.00000 -0.14537 -0.14982 0.69346 D54 -1.12947 -0.00507 0.00000 -0.17028 -0.17247 -1.30193 D55 3.13154 -0.00413 0.00000 -0.17564 -0.17821 2.95333 D56 1.15878 -0.00566 0.00000 -0.20054 -0.20085 0.95793 D57 -1.13316 -0.00483 0.00000 -0.19458 -0.19640 -1.32956 D58 -3.10592 -0.00636 0.00000 -0.21948 -0.21904 2.95823 D59 -0.32709 0.00344 0.00000 -0.12215 -0.12151 -0.44860 D60 -2.79262 0.00493 0.00000 -0.18353 -0.18428 -2.97690 D61 1.61395 0.00467 0.00000 -0.13659 -0.13330 1.48065 D62 1.73942 0.00391 0.00000 -0.15922 -0.15877 1.58065 D63 -0.72610 0.00540 0.00000 -0.22061 -0.22155 -0.94765 D64 -2.60272 0.00514 0.00000 -0.17367 -0.17056 -2.77329 D65 -2.47991 0.00220 0.00000 -0.17827 -0.17865 -2.65855 D66 1.33775 0.00369 0.00000 -0.23966 -0.24142 1.09633 D67 -0.53887 0.00343 0.00000 -0.19271 -0.19044 -0.72931 D68 -1.85707 -0.00150 0.00000 0.24700 0.25072 -1.60635 D69 0.11708 -0.00095 0.00000 0.29500 0.29329 0.41038 D70 2.24728 -0.00121 0.00000 0.30986 0.30927 2.55654 D71 2.84076 -0.00473 0.00000 -0.01405 -0.02190 2.81886 D72 0.78342 -0.00364 0.00000 0.00961 0.00564 0.78905 D73 -1.28055 -0.00540 0.00000 -0.03879 -0.04181 -1.32236 D74 -1.70700 -0.00018 0.00000 -0.29573 -0.29383 -2.00083 D75 2.38710 -0.00100 0.00000 -0.28703 -0.28744 2.09966 D76 0.38216 -0.00137 0.00000 -0.27628 -0.27496 0.10720 D77 1.25825 0.00250 0.00000 0.14197 0.14027 1.39852 D78 -2.77076 0.00227 0.00000 0.14446 0.14571 -2.62505 D79 -0.77093 0.00491 0.00000 0.17874 0.17734 -0.59359 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.003028 0.000300 NO Maximum Displacement 0.631153 0.001800 NO RMS Displacement 0.126091 0.001200 NO Predicted change in Energy=-9.784656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384163 0.934336 -0.172786 2 6 0 2.330074 1.186976 -1.679494 3 6 0 2.492036 -1.355721 -1.160789 4 6 0 2.498122 -0.396628 0.040687 5 1 0 2.364993 1.726038 0.547742 6 1 0 2.260323 2.176305 -2.146095 7 1 0 2.480737 -2.378145 -0.758822 8 1 0 2.658580 -0.842759 1.010162 9 6 0 0.964403 0.421710 -1.907232 10 1 0 0.292394 0.909371 -2.619239 11 1 0 0.379361 0.460637 -0.954652 12 6 0 1.312158 -1.038138 -2.167778 13 1 0 1.720274 -1.068466 -3.213100 14 1 0 0.509132 -1.777108 -2.130400 15 6 0 3.650035 -1.001083 -2.160010 16 6 0 3.700309 0.535356 -2.098093 17 6 0 5.617384 -0.359328 -1.148023 18 1 0 3.370957 -1.427279 -3.150533 19 1 0 4.323043 1.081354 -2.821119 20 1 0 6.410281 -0.002103 -1.819351 21 1 0 5.944153 -0.734838 -0.170889 22 8 0 4.964195 -1.439268 -1.896730 23 8 0 4.590964 0.603320 -0.886557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528700 0.000000 3 C 2.496427 2.600114 0.000000 4 C 1.352783 2.344156 1.537348 0.000000 5 H 1.070663 2.291809 3.525969 2.186445 0.000000 6 H 2.334904 1.096063 3.674198 3.385048 2.733213 7 H 3.365307 3.685163 1.098661 2.136802 4.308692 8 H 2.152379 3.385556 2.236938 1.079195 2.626546 9 C 2.299306 1.581946 2.459695 2.610816 3.112848 10 H 3.218891 2.261045 3.477952 3.694060 3.872000 11 H 2.203392 2.204143 2.793751 2.492940 2.793056 12 C 3.003305 2.495136 1.583351 2.587540 4.015368 13 H 3.700740 2.794784 2.211360 3.412263 4.729571 14 H 3.834048 3.507840 2.247136 3.251987 4.784213 15 C 3.049154 2.600152 1.570087 2.556430 4.052214 16 C 2.366058 1.573968 2.432002 2.624543 3.193937 17 C 3.616403 3.671502 3.280360 3.338296 4.219291 18 H 3.926572 3.175173 2.176397 3.465251 4.963125 19 H 3.285505 2.299215 3.471112 3.701986 3.949532 20 H 4.449463 4.252241 4.197455 4.349756 4.995393 21 H 3.931879 4.362433 3.644517 3.469046 4.402581 22 O 3.906730 3.725982 2.580728 3.304875 4.769743 23 O 2.342864 2.465973 2.884188 2.497932 2.876222 6 7 8 9 10 6 H 0.000000 7 H 4.766144 0.000000 8 H 4.385808 2.349115 0.000000 9 C 2.194326 3.384864 3.602819 0.000000 10 H 2.387830 4.365520 4.673473 1.093784 0.000000 11 H 2.810885 3.537346 3.279355 1.118570 1.726203 12 C 3.351437 2.268558 3.456924 1.523146 2.244221 13 H 3.458134 2.883928 4.332124 2.120673 2.510648 14 H 4.323932 2.475822 3.918706 2.256518 2.739181 15 C 3.468038 2.286238 3.325363 3.049730 3.890306 16 C 2.183707 3.430669 3.556072 2.744909 3.467761 17 C 4.323823 3.750420 3.694048 4.778771 5.668297 18 H 3.902336 2.723401 4.261516 3.279643 3.901251 19 H 2.430923 4.428915 4.599061 3.542708 4.039364 20 H 4.698337 4.712919 4.773689 5.463051 6.236918 21 H 5.093800 3.878321 3.493067 5.399111 6.374969 22 O 4.521668 2.888578 3.757885 4.411540 5.278622 23 O 3.081007 3.654929 3.069657 3.771830 4.644734 11 12 13 14 15 11 H 0.000000 12 C 2.141987 0.000000 13 H 3.039209 1.122576 0.000000 14 H 2.531151 1.091936 1.772366 0.000000 15 C 3.779791 2.338184 2.199435 3.235485 0.000000 16 C 3.513081 2.860770 2.781371 3.941085 1.538508 17 C 5.305339 4.476121 4.467089 5.391605 2.303569 18 H 4.163624 2.314280 1.690389 3.058282 1.113851 19 H 4.406996 3.739589 3.398496 4.815996 2.286165 20 H 6.110141 5.213984 5.007577 6.170166 2.955160 21 H 5.745464 5.053211 5.216082 5.870729 3.048027 22 O 5.051520 3.683985 3.520418 4.473960 1.410085 23 O 4.214569 3.884132 4.055678 4.886198 2.254138 16 17 18 19 20 16 C 0.000000 17 C 2.319109 0.000000 18 H 2.251231 3.193275 0.000000 19 H 1.099399 2.559323 2.703372 0.000000 20 H 2.776780 1.098624 3.611186 2.556166 0.000000 21 H 3.219059 1.096621 3.997386 3.598649 1.863224 22 O 2.353103 1.467477 2.027455 2.760273 2.040244 23 O 1.505225 1.431291 3.276787 2.010679 2.132265 21 22 23 21 H 0.000000 22 O 2.105960 0.000000 23 O 2.033216 2.309094 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892915 -1.475093 0.624752 2 6 0 1.033526 -0.957245 -0.806676 3 6 0 0.470542 0.976058 0.838311 4 6 0 0.571277 -0.438399 1.432116 5 1 0 1.008755 -2.508338 0.880299 6 1 0 1.267805 -1.580309 -1.677456 7 1 0 0.313396 1.668653 1.676567 8 1 0 0.313602 -0.540573 2.475105 9 6 0 2.273778 -0.023303 -0.503225 10 1 0 3.034764 -0.021913 -1.288885 11 1 0 2.826776 -0.450203 0.370358 12 6 0 1.716960 1.327468 -0.072705 13 1 0 1.343050 1.812640 -1.013437 14 1 0 2.396798 2.044059 0.392743 15 6 0 -0.587177 1.017224 -0.321304 16 6 0 -0.405493 -0.350343 -1.002302 17 6 0 -2.465971 -0.260491 0.058182 18 1 0 -0.344129 1.899579 -0.956159 19 1 0 -0.914324 -0.546116 -1.956997 20 1 0 -3.173246 -0.337686 -0.778943 21 1 0 -2.877461 -0.447104 1.057396 22 8 0 -1.960474 1.115140 -0.016660 23 8 0 -1.314266 -1.101134 -0.066275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1596054 1.1866072 1.0281139 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.9156575000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.018905 -0.009049 -0.009480 Ang= -2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.428912855692E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9989 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 0.005695531 -0.005414452 -0.001886806 2 6 -0.000699029 -0.006049582 0.008519260 3 6 -0.002660274 0.005214237 0.000767904 4 6 -0.000321618 -0.003450870 0.005457197 5 1 0.000422035 0.000139435 -0.000040045 6 1 0.001087965 0.004998723 0.010700553 7 1 0.002392298 -0.003246320 -0.007851227 8 1 -0.002951990 -0.000589364 0.000543332 9 6 -0.000452634 0.000189023 -0.007947871 10 1 0.005265702 -0.002395221 -0.007017897 11 1 -0.004832534 0.003553325 -0.003579058 12 6 0.004333483 0.001275620 0.005110050 13 1 -0.008089094 -0.007819037 -0.000468877 14 1 -0.002923419 0.004066252 0.004745912 15 6 -0.018176546 -0.004937504 -0.008486343 16 6 0.000887887 0.013403976 0.008754149 17 6 0.001736560 -0.004452173 0.005017002 18 1 0.010411149 -0.002054417 -0.003194483 19 1 -0.011564930 -0.001241274 -0.010644275 20 1 -0.000400558 0.003184182 0.002172033 21 1 0.000262798 -0.000775488 -0.000566400 22 8 0.006354648 -0.000556629 0.013484163 23 8 0.014222571 0.006957559 -0.013588271 ------------------------------------------------------------------- Cartesian Forces: Max 0.018176546 RMS 0.006223760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011551753 RMS 0.002923563 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00470 0.00709 0.00990 0.01348 0.01489 Eigenvalues --- 0.01658 0.02079 0.02279 0.02562 0.03040 Eigenvalues --- 0.03239 0.03405 0.03564 0.03686 0.03948 Eigenvalues --- 0.04203 0.04365 0.04731 0.05006 0.05415 Eigenvalues --- 0.05610 0.05730 0.06424 0.06690 0.07085 Eigenvalues --- 0.07329 0.07859 0.07934 0.08464 0.08876 Eigenvalues --- 0.09156 0.09569 0.09586 0.09765 0.10751 Eigenvalues --- 0.13635 0.15269 0.17097 0.20046 0.21584 Eigenvalues --- 0.22229 0.23437 0.24164 0.24615 0.25093 Eigenvalues --- 0.25164 0.25381 0.25623 0.25766 0.26220 Eigenvalues --- 0.26757 0.27256 0.27965 0.29539 0.29796 Eigenvalues --- 0.30138 0.30875 0.32488 0.33764 0.34134 Eigenvalues --- 0.42031 0.47041 0.64215 Eigenvectors required to have negative eigenvalues: D70 D69 D74 D68 D75 1 0.19801 0.19043 -0.19020 0.18998 -0.18965 D76 D66 D40 D37 D63 1 -0.18462 -0.16194 0.15958 0.15817 -0.15324 RFO step: Lambda0=4.711379907D-03 Lambda=-2.66295124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.14573833 RMS(Int)= 0.03261582 Iteration 2 RMS(Cart)= 0.03565588 RMS(Int)= 0.00501101 Iteration 3 RMS(Cart)= 0.00185248 RMS(Int)= 0.00481503 Iteration 4 RMS(Cart)= 0.00000521 RMS(Int)= 0.00481503 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00481503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88882 0.00037 0.00000 -0.01212 -0.00875 2.88007 R2 2.55639 0.00031 0.00000 -0.00438 -0.00117 2.55522 R3 2.02326 0.00007 0.00000 0.00038 0.00038 2.02364 R4 2.07126 -0.00011 0.00000 -0.00241 -0.00241 2.06885 R5 2.98945 0.00399 0.00000 -0.00169 -0.00042 2.98903 R6 2.97437 -0.00100 0.00000 0.02801 0.02701 3.00138 R7 2.90517 0.00145 0.00000 0.01329 0.01277 2.91794 R8 2.07617 0.00012 0.00000 -0.00448 -0.00448 2.07169 R9 2.99210 0.00184 0.00000 0.03248 0.03238 3.02448 R10 2.96703 0.00297 0.00000 -0.02387 -0.02651 2.94052 R11 2.03938 0.00029 0.00000 0.00050 0.00050 2.03988 R12 2.06695 0.00027 0.00000 -0.00976 -0.00976 2.05719 R13 2.11379 -0.00040 0.00000 0.00386 0.00386 2.11765 R14 2.87833 -0.00051 0.00000 -0.01026 -0.00844 2.86989 R15 2.12136 -0.00229 0.00000 0.00467 0.00467 2.12603 R16 2.06346 -0.00044 0.00000 -0.00238 -0.00238 2.06108 R17 2.90736 0.00847 0.00000 0.03988 0.02897 2.93633 R18 2.10487 0.00102 0.00000 -0.00404 -0.00404 2.10083 R19 2.66467 0.01155 0.00000 0.01050 0.00756 2.67223 R20 2.07756 -0.00017 0.00000 -0.00019 -0.00019 2.07737 R21 2.84446 0.00184 0.00000 -0.02973 -0.02976 2.81471 R22 2.07610 -0.00058 0.00000 0.00267 0.00267 2.07876 R23 2.07231 -0.00016 0.00000 -0.00342 -0.00342 2.06889 R24 2.77313 0.00281 0.00000 -0.00693 -0.00256 2.77057 R25 2.70475 -0.00028 0.00000 -0.00388 0.00113 2.70588 A1 1.89770 0.00160 0.00000 -0.00357 -0.00548 1.89222 A2 2.14177 -0.00090 0.00000 0.00354 0.00429 2.14606 A3 2.24316 -0.00065 0.00000 -0.00092 -0.00025 2.24291 A4 2.17853 -0.00118 0.00000 0.00329 0.00393 2.18246 A5 1.66342 0.00184 0.00000 -0.02157 -0.02222 1.64120 A6 1.73443 -0.00012 0.00000 0.02499 0.02498 1.75941 A7 1.89697 0.00078 0.00000 0.03783 0.04054 1.93751 A8 1.89217 -0.00048 0.00000 -0.04017 -0.03780 1.85437 A9 2.10945 -0.00094 0.00000 -0.00269 -0.00883 2.10062 A10 1.86991 0.00037 0.00000 -0.00168 0.00191 1.87183 A11 1.95504 0.00054 0.00000 0.03388 0.02936 1.98440 A12 1.93215 -0.00094 0.00000 -0.07768 -0.08006 1.85208 A13 1.99510 -0.00089 0.00000 -0.03397 -0.03190 1.96320 A14 2.03826 -0.00039 0.00000 0.07250 0.07544 2.11371 A15 1.67051 0.00134 0.00000 0.00662 0.00544 1.67595 A16 2.08305 -0.00031 0.00000 0.01156 0.00573 2.08877 A17 2.16640 0.00033 0.00000 -0.00541 -0.00323 2.16317 A18 2.03170 0.00003 0.00000 -0.00914 -0.00673 2.02497 A19 1.99153 -0.00024 0.00000 0.03858 0.04296 2.03449 A20 1.88819 -0.00092 0.00000 -0.00573 -0.00774 1.88045 A21 1.86625 0.00267 0.00000 -0.07450 -0.08110 1.78515 A22 1.79005 0.00068 0.00000 -0.00174 -0.00244 1.78761 A23 2.04456 -0.00083 0.00000 0.05452 0.05842 2.10298 A24 1.87386 -0.00173 0.00000 -0.01318 -0.01453 1.85933 A25 1.82718 0.00018 0.00000 0.00361 -0.00584 1.82134 A26 1.89219 0.00024 0.00000 0.01494 0.01505 1.90724 A27 1.97197 -0.00001 0.00000 -0.01100 -0.00652 1.96545 A28 1.84230 0.00113 0.00000 -0.03095 -0.02860 1.81370 A29 1.85559 -0.00035 0.00000 -0.02570 -0.02673 1.82886 A30 1.79677 0.00005 0.00000 -0.00019 -0.00744 1.78933 A31 1.86997 0.00133 0.00000 0.01959 0.01954 1.88951 A32 2.09249 -0.00125 0.00000 -0.03229 -0.01981 2.07268 A33 2.01097 0.00048 0.00000 -0.02775 -0.02278 1.98819 A34 1.84665 -0.00159 0.00000 0.02368 0.01350 1.86014 A35 1.85526 0.00091 0.00000 0.01219 0.01302 1.86828 A36 1.97762 -0.00111 0.00000 0.04870 0.04222 2.01984 A37 2.05151 -0.00058 0.00000 -0.03685 -0.03226 2.01925 A38 1.85706 0.00316 0.00000 -0.05284 -0.04626 1.81079 A39 2.08060 0.00044 0.00000 -0.04522 -0.04435 2.03625 A40 1.66777 -0.00067 0.00000 0.04835 0.04078 1.70855 A41 1.74341 -0.00036 0.00000 0.05780 0.05923 1.80263 A42 2.02725 -0.00033 0.00000 -0.00036 -0.00049 2.02676 A43 1.82220 0.00266 0.00000 0.00910 0.01168 1.83388 A44 1.99380 -0.00330 0.00000 -0.00796 -0.00272 1.99108 A45 1.91266 0.00080 0.00000 -0.00592 -0.00161 1.91106 A46 1.85586 0.00190 0.00000 0.01831 0.01925 1.87511 A47 1.84311 -0.00182 0.00000 -0.01589 -0.03045 1.81266 A48 1.85605 0.00214 0.00000 0.03616 0.00573 1.86179 A49 1.82031 0.00758 0.00000 -0.01829 -0.02821 1.79210 A50 3.79916 0.00017 0.00000 -0.00738 -0.01236 3.78680 A51 2.27111 -0.00120 0.00000 0.05582 0.05623 2.32734 D1 -3.11748 -0.00078 0.00000 0.08643 0.08779 -3.02969 D2 1.12075 -0.00277 0.00000 0.05352 0.05159 1.17233 D3 -1.01752 -0.00224 0.00000 0.05643 0.06135 -0.95618 D4 -0.00892 0.00060 0.00000 0.05807 0.05829 0.04938 D5 -2.05387 -0.00139 0.00000 0.02517 0.02208 -2.03179 D6 2.09104 -0.00087 0.00000 0.02807 0.03184 2.12289 D7 -0.04329 0.00068 0.00000 -0.07177 -0.07174 -0.11503 D8 3.02715 0.00138 0.00000 -0.12419 -0.12562 2.90153 D9 3.13382 -0.00080 0.00000 -0.04138 -0.04020 3.09362 D10 -0.07892 -0.00010 0.00000 -0.09380 -0.09409 -0.17301 D11 2.44861 0.00354 0.00000 -0.15687 -0.15520 2.29341 D12 0.46870 0.00342 0.00000 -0.17243 -0.17130 0.29740 D13 -1.54475 0.00453 0.00000 -0.11646 -0.11347 -1.65823 D14 0.18747 0.00362 0.00000 -0.16459 -0.16423 0.02324 D15 -1.79244 0.00349 0.00000 -0.18015 -0.18033 -1.97277 D16 2.47730 0.00461 0.00000 -0.12418 -0.12251 2.35479 D17 -2.01512 0.00434 0.00000 -0.14158 -0.14173 -2.15686 D18 2.28816 0.00422 0.00000 -0.15714 -0.15783 2.13032 D19 0.27470 0.00534 0.00000 -0.10118 -0.10001 0.17469 D20 1.36103 -0.00168 0.00000 -0.14371 -0.14729 1.21374 D21 -2.38292 -0.00344 0.00000 -0.20989 -0.21343 -2.59635 D22 -0.44875 -0.00207 0.00000 -0.19257 -0.18674 -0.63549 D23 -2.62396 -0.00339 0.00000 -0.14582 -0.14781 -2.77177 D24 -0.08472 -0.00515 0.00000 -0.21200 -0.21395 -0.29867 D25 1.84945 -0.00378 0.00000 -0.19468 -0.18726 1.66218 D26 -0.41917 -0.00354 0.00000 -0.13313 -0.13393 -0.55310 D27 2.12007 -0.00530 0.00000 -0.19931 -0.20007 1.92000 D28 -2.22895 -0.00393 0.00000 -0.18199 -0.17338 -2.40233 D29 -3.03302 -0.00085 0.00000 0.19905 0.19800 -2.83502 D30 0.17433 -0.00151 0.00000 0.24743 0.24763 0.42196 D31 -0.83193 -0.00135 0.00000 0.17750 0.17854 -0.65338 D32 2.37542 -0.00201 0.00000 0.22587 0.22818 2.60360 D33 1.00978 0.00003 0.00000 0.16171 0.15633 1.16610 D34 -2.06606 -0.00063 0.00000 0.21009 0.20596 -1.86010 D35 0.40061 0.00270 0.00000 -0.21846 -0.22009 0.18052 D36 2.36065 0.00417 0.00000 -0.24561 -0.24906 2.11159 D37 -1.87050 0.00389 0.00000 -0.27428 -0.27632 -2.14682 D38 2.53170 0.00295 0.00000 -0.21989 -0.21931 2.31239 D39 -1.79144 0.00442 0.00000 -0.24704 -0.24828 -2.03973 D40 0.26059 0.00414 0.00000 -0.27571 -0.27554 -0.01495 D41 -1.60771 0.00293 0.00000 -0.14490 -0.14137 -1.74909 D42 0.35233 0.00440 0.00000 -0.17206 -0.17035 0.18198 D43 2.40437 0.00412 0.00000 -0.20073 -0.19761 2.20676 D44 -0.63521 -0.00153 0.00000 -0.19319 -0.18745 -0.82267 D45 -2.76278 -0.00272 0.00000 -0.17041 -0.16652 -2.92929 D46 1.40739 -0.00421 0.00000 -0.18087 -0.18660 1.22079 D47 -2.78080 -0.00094 0.00000 -0.18152 -0.17695 -2.95775 D48 1.37482 -0.00213 0.00000 -0.15874 -0.15601 1.21881 D49 -0.73820 -0.00362 0.00000 -0.16920 -0.17610 -0.91429 D50 1.39179 -0.00057 0.00000 -0.17556 -0.17558 1.21621 D51 -0.73577 -0.00176 0.00000 -0.15278 -0.15464 -0.89042 D52 -2.84879 -0.00326 0.00000 -0.16324 -0.17473 -3.02352 D53 0.69346 -0.00409 0.00000 0.18380 0.18021 0.87368 D54 -1.30193 -0.00491 0.00000 0.17837 0.17743 -1.12451 D55 2.95333 -0.00265 0.00000 0.21376 0.21114 -3.11872 D56 0.95793 -0.00347 0.00000 0.20833 0.20835 1.16628 D57 -1.32956 -0.00350 0.00000 0.23381 0.23189 -1.09767 D58 2.95823 -0.00432 0.00000 0.22838 0.22910 -3.09586 D59 -0.44860 0.00200 0.00000 0.21133 0.21366 -0.23494 D60 -2.97690 0.00418 0.00000 0.27480 0.27551 -2.70139 D61 1.48065 0.00491 0.00000 0.18904 0.19489 1.67553 D62 1.58065 0.00388 0.00000 0.22132 0.22152 1.80217 D63 -0.94765 0.00607 0.00000 0.28478 0.28338 -0.66427 D64 -2.77329 0.00679 0.00000 0.19903 0.20275 -2.57054 D65 -2.65855 0.00420 0.00000 0.23686 0.23374 -2.42482 D66 1.09633 0.00639 0.00000 0.30033 0.29559 1.39192 D67 -0.72931 0.00711 0.00000 0.21457 0.21496 -0.51434 D68 -1.60635 -0.00106 0.00000 -0.34526 -0.33620 -1.94256 D69 0.41038 -0.00296 0.00000 -0.34622 -0.34717 0.06321 D70 2.55654 -0.00277 0.00000 -0.35960 -0.35961 2.19693 D71 2.81886 -0.00414 0.00000 0.05495 0.04059 2.85945 D72 0.78905 -0.00350 0.00000 -0.00208 -0.00690 0.78216 D73 -1.32236 -0.00370 0.00000 0.01961 0.01207 -1.31029 D74 -2.00083 0.00177 0.00000 0.34208 0.34660 -1.65423 D75 2.09966 0.00008 0.00000 0.34025 0.34087 2.44053 D76 0.10720 -0.00155 0.00000 0.32998 0.33489 0.44208 D77 1.39852 0.00313 0.00000 -0.19819 -0.19878 1.19975 D78 -2.62505 0.00179 0.00000 -0.18955 -0.18540 -2.81045 D79 -0.59359 0.00272 0.00000 -0.19532 -0.19295 -0.78654 Item Value Threshold Converged? Maximum Force 0.011552 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.751703 0.001800 NO RMS Displacement 0.162462 0.001200 NO Predicted change in Energy= 5.984788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349947 0.891525 -0.145971 2 6 0 2.334383 1.161699 -1.645821 3 6 0 2.391549 -1.397942 -1.164172 4 6 0 2.460525 -0.442265 0.046691 5 1 0 2.337605 1.672301 0.586823 6 1 0 2.353964 2.154921 -2.105921 7 1 0 2.183002 -2.401338 -0.774872 8 1 0 2.707673 -0.895860 0.994530 9 6 0 0.934800 0.459968 -1.870758 10 1 0 0.199457 1.015014 -2.450657 11 1 0 0.434620 0.367770 -0.872213 12 6 0 1.340085 -0.944557 -2.282395 13 1 0 1.877872 -0.795656 -3.259302 14 1 0 0.592378 -1.710911 -2.490261 15 6 0 3.664776 -1.113266 -2.012211 16 6 0 3.675965 0.438449 -2.092631 17 6 0 5.649172 -0.263816 -1.187973 18 1 0 3.546494 -1.614749 -2.997312 19 1 0 4.193664 0.884154 -2.953903 20 1 0 6.261951 -0.059725 -2.078437 21 1 0 6.193466 -0.386554 -0.246013 22 8 0 4.924459 -1.499777 -1.498946 23 8 0 4.610264 0.695157 -0.961378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524068 0.000000 3 C 2.506018 2.605190 0.000000 4 C 1.352163 2.335211 1.544106 0.000000 5 H 1.070864 2.290289 3.534867 2.185919 0.000000 6 H 2.331863 1.094790 3.675750 3.374977 2.735700 7 H 3.356536 3.671062 1.096289 2.142417 4.297982 8 H 2.150223 3.368137 2.238753 1.079458 2.626524 9 C 2.272394 1.581726 2.464389 2.611221 3.078525 10 H 3.154590 2.286305 3.504664 3.670537 3.772266 11 H 2.114291 2.199520 2.651895 2.367453 2.729824 12 C 2.992545 2.414574 1.600487 2.632931 4.009415 13 H 3.572431 2.577394 2.239683 3.375494 4.592912 14 H 3.918854 3.464036 2.256874 3.396404 4.894935 15 C 3.038225 2.660761 1.556058 2.477809 4.034321 16 C 2.398559 1.588261 2.425715 2.613360 3.239301 17 C 3.647666 3.637244 3.449480 3.423990 4.226692 18 H 3.980362 3.317288 2.177454 3.438023 5.011201 19 H 3.359141 2.290205 3.414486 3.710353 4.074662 20 H 4.465766 4.135797 4.196035 4.371881 5.050149 21 H 4.051683 4.387376 4.039863 3.744813 4.449738 22 O 3.765233 3.716655 2.556966 3.094882 4.593944 23 O 2.410909 2.421933 3.056940 2.632738 2.918341 6 7 8 9 10 6 H 0.000000 7 H 4.749780 0.000000 8 H 4.364077 2.381707 0.000000 9 C 2.223105 3.308480 3.631972 0.000000 10 H 2.461734 4.291173 4.670321 1.088618 0.000000 11 H 2.898245 3.276319 3.201290 1.120613 1.722124 12 C 3.265863 2.259501 3.551184 1.518681 2.273601 13 H 3.203569 2.973837 4.335170 2.096194 2.597982 14 H 4.265625 2.439126 4.157229 2.283364 2.754382 15 C 3.522507 2.320730 3.162879 3.154020 4.090263 16 C 2.166596 3.468402 3.499791 2.750214 3.542135 17 C 4.189429 4.093163 3.716883 4.818232 5.738395 18 H 4.053038 2.723430 4.141887 3.520585 4.291520 19 H 2.391322 4.425538 4.578946 3.460250 4.027912 20 H 4.491967 4.880599 4.772331 5.356467 6.168261 21 H 4.965897 4.519166 3.734849 5.568659 6.538578 22 O 4.509178 2.975345 3.390617 4.460518 5.436504 23 O 2.920921 3.938866 3.158602 3.793590 4.666421 11 12 13 14 15 11 H 0.000000 12 C 2.128540 0.000000 13 H 3.022371 1.125048 0.000000 14 H 2.638916 1.090675 1.755451 0.000000 15 C 3.731885 2.346412 2.202076 3.166282 0.000000 16 C 3.464207 2.721222 2.473312 3.779731 1.553837 17 C 5.262144 4.497711 4.335431 5.418598 2.310576 18 H 4.257955 2.414230 1.877192 2.998858 1.111710 19 H 4.327874 3.455144 2.877138 4.463024 2.270725 20 H 5.966197 5.004926 4.599585 5.919465 2.803507 21 H 5.841698 5.292781 5.279358 6.177601 3.168886 22 O 4.902976 3.710768 3.588361 4.449069 1.414084 23 O 4.189407 3.889450 3.868972 4.926465 2.295341 16 17 18 19 20 16 C 0.000000 17 C 2.281475 0.000000 18 H 2.247405 3.085447 0.000000 19 H 1.099297 2.560244 2.581710 0.000000 20 H 2.633572 1.100035 3.261309 2.436218 0.000000 21 H 3.229310 1.094810 4.010557 3.598135 1.862601 22 O 2.380739 1.466122 2.038899 2.886882 2.049010 23 O 1.489479 1.431888 3.257652 2.044366 2.132073 21 22 23 21 H 0.000000 22 O 2.102257 0.000000 23 O 2.046552 2.281542 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863740 -1.388888 0.791955 2 6 0 1.009991 -1.034671 -0.683146 3 6 0 0.561270 1.098341 0.743712 4 6 0 0.553701 -0.262662 1.473010 5 1 0 0.941262 -2.391191 1.160912 6 1 0 1.159716 -1.757712 -1.491453 7 1 0 0.601173 1.878864 1.512504 8 1 0 0.186756 -0.253952 2.488148 9 6 0 2.307278 -0.157951 -0.458951 10 1 0 3.148206 -0.354362 -1.121788 11 1 0 2.726739 -0.419709 0.546687 12 6 0 1.733366 1.242772 -0.336515 13 1 0 1.283444 1.440278 -1.348590 14 1 0 2.376398 2.102691 -0.145149 15 6 0 -0.603989 1.043079 -0.286061 16 6 0 -0.390322 -0.339289 -0.962683 17 6 0 -2.495153 -0.269146 -0.085245 18 1 0 -0.497322 1.905505 -0.979418 19 1 0 -0.785503 -0.456141 -1.981816 20 1 0 -3.016687 -0.164329 -1.048102 21 1 0 -3.108457 -0.590811 0.762693 22 8 0 -1.934978 1.057211 0.191329 23 8 0 -1.346899 -1.123291 -0.132714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1787851 1.1740779 1.0258847 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.8192234349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.036396 0.000792 0.007263 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.344519660622E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 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 0.017113172 -0.005631792 -0.000795442 2 6 -0.002479636 -0.003649871 0.005398207 3 6 -0.002365873 0.014469579 0.002284073 4 6 -0.001966704 -0.006263058 0.006599574 5 1 0.001139451 0.000293120 -0.000036344 6 1 -0.001598379 0.005129899 0.010757956 7 1 0.006082133 -0.003946736 -0.007699350 8 1 -0.005815569 -0.001394383 0.001293892 9 6 0.003031688 -0.004861385 -0.005963609 10 1 0.006198417 -0.001687998 -0.009872656 11 1 -0.010966788 0.004597552 -0.004428772 12 6 0.004786346 -0.002525039 0.004266445 13 1 -0.007958737 -0.010118866 -0.002285799 14 1 -0.005303946 0.004465578 0.007068014 15 6 -0.019096110 -0.005323745 -0.010985600 16 6 -0.002182666 0.019337957 0.008718222 17 6 -0.001117995 -0.004170334 0.008606420 18 1 0.008439476 -0.002492782 -0.000895039 19 1 -0.008996179 -0.001449784 -0.006255007 20 1 0.000993496 0.004159972 0.002229593 21 1 -0.001134088 -0.001757204 -0.000105269 22 8 0.008913456 -0.001054840 0.009633647 23 8 0.014285036 0.003874159 -0.017533158 ------------------------------------------------------------------- Cartesian Forces: Max 0.019337957 RMS 0.007272723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013423731 RMS 0.003559707 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 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 --- 0.00507 0.00654 0.00956 0.01299 0.01507 Eigenvalues --- 0.01641 0.02089 0.02369 0.02565 0.03050 Eigenvalues --- 0.03301 0.03415 0.03559 0.03724 0.04062 Eigenvalues --- 0.04174 0.04342 0.04742 0.05036 0.05495 Eigenvalues --- 0.05600 0.05729 0.06434 0.06760 0.07243 Eigenvalues --- 0.07337 0.07763 0.08161 0.08446 0.08889 Eigenvalues --- 0.09342 0.09550 0.09636 0.09902 0.11068 Eigenvalues --- 0.13660 0.15160 0.17309 0.19819 0.20805 Eigenvalues --- 0.22151 0.23245 0.24200 0.24266 0.25090 Eigenvalues --- 0.25170 0.25436 0.25616 0.25746 0.26072 Eigenvalues --- 0.26780 0.27227 0.27725 0.28959 0.29837 Eigenvalues --- 0.30178 0.30427 0.32239 0.33977 0.34131 Eigenvalues --- 0.41928 0.47034 0.64084 Eigenvectors required to have negative eigenvalues: D66 D69 D63 D70 D68 1 -0.22231 0.22053 -0.22022 0.21524 0.21453 D27 D60 D74 D24 D75 1 0.19534 -0.19495 -0.19181 0.19002 -0.18922 RFO step: Lambda0=1.190605690D-02 Lambda=-2.98348931D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13548119 RMS(Int)= 0.02571398 Iteration 2 RMS(Cart)= 0.02714114 RMS(Int)= 0.00417673 Iteration 3 RMS(Cart)= 0.00136635 RMS(Int)= 0.00407472 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00407472 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00407472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88007 0.00287 0.00000 0.00177 0.00370 2.88378 R2 2.55522 0.00089 0.00000 -0.00250 -0.00001 2.55521 R3 2.02364 0.00018 0.00000 -0.00050 -0.00050 2.02314 R4 2.06885 0.00010 0.00000 0.00089 0.00089 2.06974 R5 2.98903 0.00784 0.00000 0.01262 0.01406 3.00309 R6 3.00138 -0.00291 0.00000 -0.03045 -0.03088 2.97050 R7 2.91794 0.00030 0.00000 -0.00038 -0.00013 2.91781 R8 2.07169 -0.00028 0.00000 0.00247 0.00247 2.07416 R9 3.02448 0.00144 0.00000 -0.01927 -0.01998 3.00450 R10 2.94052 0.00127 0.00000 0.02557 0.02339 2.96391 R11 2.03988 0.00039 0.00000 0.00056 0.00056 2.04044 R12 2.05719 0.00021 0.00000 0.00470 0.00470 2.06189 R13 2.11765 0.00057 0.00000 -0.00053 -0.00053 2.11712 R14 2.86989 -0.00171 0.00000 -0.00131 0.00038 2.87027 R15 2.12603 -0.00316 0.00000 -0.01160 -0.01160 2.11443 R16 2.06108 -0.00085 0.00000 0.00153 0.00153 2.06261 R17 2.93633 0.00977 0.00000 0.01741 0.00981 2.94614 R18 2.10083 0.00102 0.00000 -0.00002 -0.00002 2.10081 R19 2.67223 0.01342 0.00000 0.02497 0.02226 2.69449 R20 2.07737 0.00008 0.00000 -0.00105 -0.00105 2.07632 R21 2.81471 0.00113 0.00000 0.02009 0.02042 2.83513 R22 2.07876 -0.00048 0.00000 -0.00363 -0.00363 2.07513 R23 2.06889 -0.00046 0.00000 0.00060 0.00060 2.06949 R24 2.77057 0.00230 0.00000 0.00016 0.00236 2.77293 R25 2.70588 -0.00171 0.00000 -0.01217 -0.00820 2.69768 A1 1.89222 0.00240 0.00000 0.00354 0.00169 1.89391 A2 2.14606 -0.00134 0.00000 -0.00163 -0.00071 2.14536 A3 2.24291 -0.00082 0.00000 -0.00192 -0.00106 2.24185 A4 2.18246 -0.00138 0.00000 0.00159 0.00235 2.18480 A5 1.64120 0.00616 0.00000 0.02108 0.02037 1.66156 A6 1.75941 -0.00354 0.00000 -0.02455 -0.02475 1.73466 A7 1.93751 0.00018 0.00000 -0.04029 -0.03834 1.89917 A8 1.85437 0.00111 0.00000 0.02971 0.03181 1.88618 A9 2.10062 -0.00307 0.00000 0.01380 0.00916 2.10979 A10 1.87183 -0.00072 0.00000 -0.01793 -0.01595 1.85588 A11 1.98440 0.00510 0.00000 -0.02553 -0.02823 1.95617 A12 1.85208 -0.00139 0.00000 0.06837 0.06609 1.91817 A13 1.96320 -0.00170 0.00000 0.02623 0.02841 1.99161 A14 2.11371 -0.00040 0.00000 -0.05035 -0.04760 2.06611 A15 1.67595 -0.00021 0.00000 0.00024 -0.00141 1.67453 A16 2.08877 -0.00143 0.00000 0.00717 0.00297 2.09175 A17 2.16317 0.00135 0.00000 0.00033 0.00146 2.16463 A18 2.02497 0.00017 0.00000 -0.00090 0.00035 2.02533 A19 2.03449 -0.00149 0.00000 -0.03388 -0.03041 2.00408 A20 1.88045 0.00197 0.00000 -0.01383 -0.01456 1.86588 A21 1.78515 0.00390 0.00000 0.08497 0.08027 1.86542 A22 1.78761 -0.00054 0.00000 0.01381 0.01258 1.80019 A23 2.10298 -0.00059 0.00000 -0.04237 -0.03992 2.06306 A24 1.85933 -0.00339 0.00000 -0.01104 -0.01072 1.84861 A25 1.82134 -0.00009 0.00000 0.01159 0.00358 1.82492 A26 1.90724 -0.00169 0.00000 -0.00668 -0.00684 1.90040 A27 1.96545 0.00035 0.00000 -0.00309 0.00073 1.96619 A28 1.81370 0.00312 0.00000 0.02565 0.02790 1.84160 A29 1.82886 0.00065 0.00000 0.01495 0.01417 1.84303 A30 1.78933 -0.00027 0.00000 0.00884 0.00287 1.79219 A31 1.88951 0.00194 0.00000 0.00474 0.00469 1.89419 A32 2.07268 -0.00207 0.00000 -0.00749 0.00065 2.07333 A33 1.98819 0.00120 0.00000 0.01159 0.01477 2.00296 A34 1.86014 -0.00133 0.00000 -0.00952 -0.01643 1.84371 A35 1.86828 0.00052 0.00000 -0.00668 -0.00513 1.86315 A36 2.01984 -0.00140 0.00000 -0.03426 -0.04014 1.97970 A37 2.01925 -0.00022 0.00000 0.02430 0.02856 2.04781 A38 1.81079 0.00437 0.00000 0.05444 0.06075 1.87154 A39 2.03625 0.00021 0.00000 0.03620 0.03730 2.07355 A40 1.70855 -0.00196 0.00000 -0.03301 -0.03815 1.67040 A41 1.80263 -0.00031 0.00000 -0.06183 -0.06223 1.74041 A42 2.02676 -0.00030 0.00000 0.00256 0.00224 2.02900 A43 1.83388 0.00312 0.00000 -0.00682 -0.00293 1.83096 A44 1.99108 -0.00420 0.00000 -0.02688 -0.02147 1.96961 A45 1.91106 -0.00050 0.00000 0.00805 0.01094 1.92199 A46 1.87511 0.00221 0.00000 -0.00546 -0.00497 1.87015 A47 1.81266 -0.00027 0.00000 0.03403 0.01966 1.83232 A48 1.86179 0.00072 0.00000 0.04089 0.01309 1.87487 A49 1.79210 0.00907 0.00000 0.08168 0.06965 1.86174 A50 3.78680 0.00026 0.00000 0.00851 0.00431 3.79111 A51 2.32734 -0.00274 0.00000 -0.04424 -0.04414 2.28320 D1 -3.02969 -0.00227 0.00000 -0.08175 -0.08077 -3.11046 D2 1.17233 -0.00704 0.00000 -0.04750 -0.04881 1.12353 D3 -0.95618 -0.00479 0.00000 -0.06253 -0.05849 -1.01467 D4 0.04938 0.00141 0.00000 -0.08190 -0.08196 -0.03259 D5 -2.03179 -0.00336 0.00000 -0.04765 -0.05000 -2.08179 D6 2.12289 -0.00111 0.00000 -0.06268 -0.05968 2.06321 D7 -0.11503 0.00293 0.00000 0.05883 0.05863 -0.05640 D8 2.90153 0.00383 0.00000 0.12421 0.12278 3.02431 D9 3.09362 -0.00100 0.00000 0.05896 0.05988 -3.12969 D10 -0.17301 -0.00010 0.00000 0.12434 0.12403 -0.04898 D11 2.29341 0.00638 0.00000 0.10347 0.10470 2.39811 D12 0.29740 0.00656 0.00000 0.11526 0.11570 0.41310 D13 -1.65823 0.00792 0.00000 0.09574 0.09795 -1.56027 D14 0.02324 0.00444 0.00000 0.10653 0.10671 0.12996 D15 -1.97277 0.00461 0.00000 0.11833 0.11772 -1.85505 D16 2.35479 0.00598 0.00000 0.09881 0.09997 2.45476 D17 -2.15686 0.00534 0.00000 0.09082 0.09041 -2.06644 D18 2.13032 0.00552 0.00000 0.10261 0.10141 2.23173 D19 0.17469 0.00688 0.00000 0.08310 0.08367 0.25836 D20 1.21374 0.00080 0.00000 0.14389 0.14065 1.35439 D21 -2.59635 -0.00107 0.00000 0.19439 0.19123 -2.40513 D22 -0.63549 0.00116 0.00000 0.16510 0.16861 -0.46688 D23 -2.77177 -0.00222 0.00000 0.14730 0.14558 -2.62619 D24 -0.29867 -0.00409 0.00000 0.19779 0.19615 -0.10252 D25 1.66218 -0.00185 0.00000 0.16850 0.17354 1.83572 D26 -0.55310 -0.00339 0.00000 0.12989 0.12927 -0.42383 D27 1.92000 -0.00526 0.00000 0.18039 0.17984 2.09984 D28 -2.40233 -0.00303 0.00000 0.15110 0.15723 -2.24511 D29 -2.83502 -0.00230 0.00000 -0.15749 -0.15936 -2.99438 D30 0.42196 -0.00322 0.00000 -0.21786 -0.21859 0.20337 D31 -0.65338 -0.00154 0.00000 -0.15468 -0.15360 -0.80699 D32 2.60360 -0.00246 0.00000 -0.21505 -0.21283 2.39077 D33 1.16610 -0.00042 0.00000 -0.12888 -0.13335 1.03276 D34 -1.86010 -0.00134 0.00000 -0.18925 -0.19257 -2.05267 D35 0.18052 0.00180 0.00000 0.19206 0.19022 0.37074 D36 2.11159 0.00461 0.00000 0.22391 0.22079 2.33238 D37 -2.14682 0.00454 0.00000 0.23630 0.23437 -1.91245 D38 2.31239 0.00342 0.00000 0.16907 0.16906 2.48145 D39 -2.03973 0.00623 0.00000 0.20091 0.19962 -1.84010 D40 -0.01495 0.00616 0.00000 0.21330 0.21320 0.19825 D41 -1.74909 0.00206 0.00000 0.12198 0.12483 -1.62426 D42 0.18198 0.00487 0.00000 0.15383 0.15540 0.33737 D43 2.20676 0.00480 0.00000 0.16622 0.16897 2.37573 D44 -0.82267 -0.00204 0.00000 0.16953 0.17257 -0.65010 D45 -2.92929 -0.00416 0.00000 0.14953 0.15189 -2.77740 D46 1.22079 -0.00501 0.00000 0.16004 0.15435 1.37514 D47 -2.95775 0.00049 0.00000 0.16928 0.17169 -2.78606 D48 1.21881 -0.00164 0.00000 0.14928 0.15101 1.36982 D49 -0.91429 -0.00248 0.00000 0.15979 0.15348 -0.76082 D50 1.21621 0.00299 0.00000 0.16028 0.15969 1.37589 D51 -0.89042 0.00087 0.00000 0.14028 0.13901 -0.75141 D52 -3.02352 0.00002 0.00000 0.15079 0.14147 -2.88204 D53 0.87368 -0.00522 0.00000 -0.15742 -0.16076 0.71291 D54 -1.12451 -0.00454 0.00000 -0.16467 -0.16590 -1.29041 D55 -3.11872 -0.00400 0.00000 -0.15667 -0.15912 3.00534 D56 1.16628 -0.00332 0.00000 -0.16392 -0.16426 1.00202 D57 -1.09767 -0.00778 0.00000 -0.17337 -0.17454 -1.27222 D58 -3.09586 -0.00711 0.00000 -0.18062 -0.17968 3.00765 D59 -0.23494 -0.00022 0.00000 -0.19834 -0.19623 -0.43117 D60 -2.70139 0.00185 0.00000 -0.24434 -0.24359 -2.94498 D61 1.67553 0.00328 0.00000 -0.16484 -0.15931 1.51622 D62 1.80217 0.00250 0.00000 -0.18185 -0.18169 1.62048 D63 -0.66427 0.00457 0.00000 -0.22784 -0.22906 -0.89333 D64 -2.57054 0.00600 0.00000 -0.14835 -0.14477 -2.71531 D65 -2.42482 0.00294 0.00000 -0.18974 -0.19058 -2.61540 D66 1.39192 0.00502 0.00000 -0.23574 -0.23795 1.15398 D67 -0.51434 0.00645 0.00000 -0.15624 -0.15366 -0.66800 D68 -1.94256 0.00111 0.00000 0.30726 0.31459 -1.62797 D69 0.06321 -0.00143 0.00000 0.30714 0.30650 0.36971 D70 2.19693 -0.00047 0.00000 0.31193 0.31216 2.50910 D71 2.85945 -0.00543 0.00000 -0.06036 -0.07140 2.78805 D72 0.78216 -0.00452 0.00000 -0.02793 -0.03096 0.75120 D73 -1.31029 -0.00396 0.00000 -0.03674 -0.04264 -1.35293 D74 -1.65423 -0.00020 0.00000 -0.31807 -0.31382 -1.96806 D75 2.44053 -0.00150 0.00000 -0.32159 -0.32111 2.11942 D76 0.44208 -0.00368 0.00000 -0.33588 -0.33042 0.11166 D77 1.19975 0.00494 0.00000 0.21098 0.20908 1.40883 D78 -2.81045 0.00310 0.00000 0.18857 0.19154 -2.61891 D79 -0.78654 0.00335 0.00000 0.21132 0.21114 -0.57540 Item Value Threshold Converged? Maximum Force 0.013424 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.653538 0.001800 NO RMS Displacement 0.148577 0.001200 NO Predicted change in Energy=-9.060375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385300 0.935430 -0.177968 2 6 0 2.326095 1.189813 -1.681480 3 6 0 2.480006 -1.364357 -1.174259 4 6 0 2.503548 -0.395720 0.027924 5 1 0 2.393814 1.724342 0.545727 6 1 0 2.258474 2.176360 -2.152380 7 1 0 2.435915 -2.377244 -0.753745 8 1 0 2.671030 -0.844901 0.995424 9 6 0 0.953360 0.420633 -1.903769 10 1 0 0.249910 0.922184 -2.570185 11 1 0 0.416843 0.420751 -0.920261 12 6 0 1.301733 -1.030165 -2.188066 13 1 0 1.707040 -1.041848 -3.230923 14 1 0 0.508774 -1.780050 -2.172967 15 6 0 3.647671 -1.017567 -2.162328 16 6 0 3.693033 0.539767 -2.105567 17 6 0 5.629895 -0.357880 -1.125623 18 1 0 3.402679 -1.440155 -3.160964 19 1 0 4.299936 1.079068 -2.845878 20 1 0 6.421260 -0.012094 -1.803875 21 1 0 5.954204 -0.698710 -0.136704 22 8 0 4.967981 -1.452343 -1.844783 23 8 0 4.609569 0.619227 -0.920451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526029 0.000000 3 C 2.508104 2.608591 0.000000 4 C 1.352159 2.338261 1.544039 0.000000 5 H 1.070602 2.291453 3.536360 2.185137 0.000000 6 H 2.335443 1.095260 3.680010 3.380736 2.739054 7 H 3.362721 3.687364 1.097596 2.131201 4.302721 8 H 2.151294 3.380067 2.239163 1.079755 2.622991 9 C 2.300838 1.589167 2.459476 2.607863 3.126435 10 H 3.206676 2.274196 3.485715 3.683195 3.866354 11 H 2.165806 2.194574 2.740031 2.433108 2.785118 12 C 3.013001 2.496848 1.589911 2.599518 4.031572 13 H 3.700027 2.786453 2.220666 3.416429 4.731443 14 H 3.856838 3.516292 2.248550 3.277105 4.819277 15 C 3.057035 2.617308 1.568434 2.548119 4.052626 16 C 2.362700 1.571919 2.442224 2.615682 3.181280 17 C 3.619129 3.690450 3.307138 3.332588 4.195387 18 H 3.946737 3.203848 2.191819 3.473944 4.977088 19 H 3.286976 2.294370 3.475167 3.696045 3.943687 20 H 4.453128 4.269653 4.214085 4.341788 4.975556 21 H 3.925455 4.372188 3.686416 3.467843 4.360421 22 O 3.892297 3.739950 2.578248 3.270614 4.736265 23 O 2.366144 2.473659 2.921312 2.522867 2.877590 6 7 8 9 10 6 H 0.000000 7 H 4.766862 0.000000 8 H 4.382566 2.337295 0.000000 9 C 2.201751 3.368774 3.599623 0.000000 10 H 2.404548 4.354802 4.658109 1.091103 0.000000 11 H 2.826992 3.454440 3.217621 1.120330 1.732499 12 C 3.346405 2.271183 3.470434 1.518881 2.250336 13 H 3.438633 2.907053 4.339364 2.113817 2.533224 14 H 4.326090 2.466720 3.948235 2.261223 2.743512 15 C 3.482978 2.302429 3.309840 3.065057 3.933670 16 C 2.176829 3.452061 3.546539 2.749676 3.495312 17 C 4.340861 3.797055 3.672997 4.804328 5.715729 18 H 3.925001 2.758165 4.262066 3.322986 3.983669 19 H 2.419205 4.449460 4.594627 3.538456 4.062429 20 H 4.715885 4.751808 4.753301 5.485905 6.288535 21 H 5.097784 3.946717 3.475963 5.420691 6.410000 22 O 4.539111 2.908120 3.702938 4.430429 5.331490 23 O 3.077330 3.705591 3.093894 3.791334 4.671192 11 12 13 14 15 11 H 0.000000 12 C 2.120263 0.000000 13 H 3.023733 1.118911 0.000000 14 H 2.534018 1.091485 1.760697 0.000000 15 C 3.748297 2.346113 2.215521 3.230196 0.000000 16 C 3.486048 2.861784 2.777067 3.940254 1.559028 17 C 5.274879 4.507077 4.504320 5.417138 2.332200 18 H 4.171204 2.351298 1.743197 3.076745 1.111700 19 H 4.384038 3.724353 3.371892 4.795860 2.299689 20 H 6.084501 5.233893 5.031971 6.182184 2.971912 21 H 5.703466 5.095434 5.265961 5.913407 3.086247 22 O 5.007602 3.706408 3.567020 4.483261 1.425863 23 O 4.197421 3.907573 4.064742 4.913436 2.268612 16 17 18 19 20 16 C 0.000000 17 C 2.348935 0.000000 18 H 2.262357 3.205374 0.000000 19 H 1.098744 2.606317 2.692737 0.000000 20 H 2.799785 1.098114 3.604564 2.603156 0.000000 21 H 3.243940 1.095127 4.025689 3.638232 1.862537 22 O 2.379497 1.467369 2.045153 2.802949 2.046463 23 O 1.500284 1.427550 3.273765 2.003646 2.112162 21 22 23 21 H 0.000000 22 O 2.111430 0.000000 23 O 2.039427 2.296575 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875063 -1.469216 0.655569 2 6 0 1.035618 -0.983361 -0.782114 3 6 0 0.484311 1.003041 0.816328 4 6 0 0.552665 -0.410878 1.432945 5 1 0 0.952217 -2.500273 0.933338 6 1 0 1.268425 -1.621230 -1.641485 7 1 0 0.360153 1.699947 1.655151 8 1 0 0.279313 -0.487455 2.474715 9 6 0 2.287854 -0.052530 -0.480600 10 1 0 3.085622 -0.103100 -1.223242 11 1 0 2.775833 -0.452603 0.445120 12 6 0 1.741406 1.314243 -0.105998 13 1 0 1.383910 1.766743 -1.064852 14 1 0 2.413447 2.052928 0.334508 15 6 0 -0.575831 1.030935 -0.339225 16 6 0 -0.392927 -0.366663 -1.005435 17 6 0 -2.481396 -0.251948 0.063506 18 1 0 -0.353398 1.895346 -1.001941 19 1 0 -0.881158 -0.561179 -1.970334 20 1 0 -3.183153 -0.326174 -0.777851 21 1 0 -2.894612 -0.450970 1.057963 22 8 0 -1.958285 1.117493 -0.000975 23 8 0 -1.337612 -1.091708 -0.092893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571372 1.1789157 1.0205270 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3128409390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.028296 0.001582 -0.003480 Ang= -3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.429795479101E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9989 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 0.009248805 -0.005621373 -0.001863019 2 6 -0.002286985 -0.007396861 0.006559492 3 6 -0.003295355 0.010882408 0.000143648 4 6 -0.001125652 -0.006317063 0.005435539 5 1 -0.000424043 0.000271481 0.000048387 6 1 0.000388589 0.005361603 0.010778124 7 1 0.003571717 -0.003968453 -0.009134692 8 1 -0.002722419 -0.000540980 0.000322962 9 6 0.002092350 0.000927182 -0.002775059 10 1 0.005609978 -0.001996775 -0.007869746 11 1 -0.008374927 0.005027789 -0.004187044 12 6 0.008083824 -0.000928534 0.004718137 13 1 -0.006065159 -0.007882780 -0.001459593 14 1 -0.003769315 0.004374960 0.005465034 15 6 -0.009028119 0.002753581 -0.001755006 16 6 0.006145604 -0.000269760 0.005540207 17 6 -0.004831551 -0.003908298 -0.002684902 18 1 0.010279353 -0.002279168 -0.000922214 19 1 -0.011296768 -0.001850621 -0.010640997 20 1 0.000810273 0.001673370 0.001493330 21 1 -0.000834336 -0.000900354 -0.000267595 22 8 -0.001334292 0.001271900 0.009164166 23 8 0.009158429 0.011316748 -0.006109159 ------------------------------------------------------------------- Cartesian Forces: Max 0.011316748 RMS 0.005478723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006089830 RMS 0.002426041 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 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 --- 0.00420 0.00587 0.00911 0.01215 0.01447 Eigenvalues --- 0.01655 0.02101 0.02400 0.02672 0.03011 Eigenvalues --- 0.03300 0.03410 0.03568 0.03755 0.04053 Eigenvalues --- 0.04286 0.04375 0.04734 0.05098 0.05491 Eigenvalues --- 0.05593 0.05756 0.06484 0.06744 0.07348 Eigenvalues --- 0.07519 0.07884 0.08219 0.08469 0.08934 Eigenvalues --- 0.09375 0.09552 0.09727 0.09997 0.11240 Eigenvalues --- 0.13736 0.15422 0.17644 0.20052 0.21675 Eigenvalues --- 0.22236 0.23428 0.24237 0.24701 0.25100 Eigenvalues --- 0.25181 0.25428 0.25646 0.25780 0.26331 Eigenvalues --- 0.26777 0.27279 0.28154 0.29517 0.29936 Eigenvalues --- 0.30164 0.31017 0.32512 0.33928 0.34154 Eigenvalues --- 0.42060 0.47242 0.64199 Eigenvectors required to have negative eigenvalues: D68 D69 D74 D75 D70 1 0.23259 0.22349 -0.21637 -0.21380 0.20308 D76 D66 D65 D27 D28 1 -0.19434 -0.18634 -0.17046 0.16685 0.16361 RFO step: Lambda0=2.209786109D-02 Lambda=-1.74582895D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09988114 RMS(Int)= 0.03334208 Iteration 2 RMS(Cart)= 0.04056295 RMS(Int)= 0.00441650 Iteration 3 RMS(Cart)= 0.00270668 RMS(Int)= 0.00388532 Iteration 4 RMS(Cart)= 0.00000879 RMS(Int)= 0.00388531 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00388531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88378 0.00123 0.00000 0.00894 0.00998 2.89376 R2 2.55521 0.00070 0.00000 0.00796 0.00856 2.56377 R3 2.02314 0.00023 0.00000 -0.00074 -0.00074 2.02241 R4 2.06974 0.00017 0.00000 0.00078 0.00078 2.07052 R5 3.00309 0.00115 0.00000 0.00766 0.00897 3.01206 R6 2.97050 -0.00130 0.00000 -0.00954 -0.00975 2.96075 R7 2.91781 -0.00075 0.00000 0.00535 0.00486 2.92267 R8 2.07416 0.00002 0.00000 0.00187 0.00187 2.07602 R9 3.00450 -0.00156 0.00000 -0.01584 -0.01586 2.98863 R10 2.96391 -0.00060 0.00000 0.01412 0.01250 2.97641 R11 2.04044 0.00009 0.00000 -0.00171 -0.00171 2.03873 R12 2.06189 0.00027 0.00000 -0.00069 -0.00069 2.06120 R13 2.11712 0.00034 0.00000 0.00402 0.00402 2.12113 R14 2.87027 0.00002 0.00000 0.00250 0.00457 2.87484 R15 2.11443 -0.00075 0.00000 0.00485 0.00485 2.11928 R16 2.06261 -0.00019 0.00000 0.00141 0.00141 2.06402 R17 2.94614 0.00016 0.00000 -0.04051 -0.04688 2.89926 R18 2.10081 -0.00057 0.00000 0.00025 0.00025 2.10106 R19 2.69449 -0.00067 0.00000 -0.02979 -0.03320 2.66129 R20 2.07632 0.00002 0.00000 0.00070 0.00070 2.07703 R21 2.83513 -0.00047 0.00000 0.01495 0.01730 2.85243 R22 2.07513 0.00019 0.00000 -0.00466 -0.00466 2.07047 R23 2.06949 -0.00021 0.00000 0.00876 0.00876 2.07825 R24 2.77293 -0.00133 0.00000 -0.01311 -0.01251 2.76042 R25 2.69768 -0.00102 0.00000 0.02035 0.02463 2.72231 A1 1.89391 0.00108 0.00000 -0.00900 -0.01116 1.88275 A2 2.14536 -0.00067 0.00000 0.00423 -0.00067 2.14469 A3 2.24185 -0.00029 0.00000 -0.00501 -0.00989 2.23196 A4 2.18480 -0.00099 0.00000 0.01336 0.01276 2.19756 A5 1.66156 0.00303 0.00000 0.01703 0.01810 1.67966 A6 1.73466 -0.00115 0.00000 -0.03644 -0.03617 1.69849 A7 1.89917 -0.00027 0.00000 -0.03958 -0.03871 1.86046 A8 1.88618 0.00032 0.00000 0.01926 0.02117 1.90736 A9 2.10979 -0.00101 0.00000 0.03248 0.02875 2.13854 A10 1.85588 0.00022 0.00000 -0.01466 -0.01464 1.84124 A11 1.95617 0.00239 0.00000 -0.01573 -0.01601 1.94016 A12 1.91817 -0.00054 0.00000 0.03836 0.03706 1.95524 A13 1.99161 -0.00108 0.00000 0.01878 0.02004 2.01164 A14 2.06611 -0.00107 0.00000 -0.01929 -0.01732 2.04879 A15 1.67453 0.00026 0.00000 -0.00561 -0.00706 1.66747 A16 2.09175 -0.00162 0.00000 -0.00955 -0.00991 2.08183 A17 2.16463 0.00106 0.00000 0.00800 0.00730 2.17193 A18 2.02533 0.00056 0.00000 0.00480 0.00409 2.02941 A19 2.00408 -0.00067 0.00000 0.00269 0.00312 2.00720 A20 1.86588 0.00180 0.00000 -0.00917 -0.00910 1.85679 A21 1.86542 0.00041 0.00000 0.01270 0.01137 1.87678 A22 1.80019 -0.00080 0.00000 -0.00609 -0.00621 1.79398 A23 2.06306 -0.00011 0.00000 0.00979 0.01010 2.07316 A24 1.84861 -0.00042 0.00000 -0.01518 -0.01488 1.83374 A25 1.82492 0.00065 0.00000 0.00128 -0.00085 1.82407 A26 1.90040 -0.00095 0.00000 -0.01249 -0.01233 1.88806 A27 1.96619 0.00011 0.00000 0.01277 0.01378 1.97997 A28 1.84160 0.00178 0.00000 0.02720 0.02753 1.86914 A29 1.84303 0.00043 0.00000 -0.01832 -0.01856 1.82446 A30 1.79219 0.00080 0.00000 -0.00360 -0.00596 1.78623 A31 1.89419 0.00133 0.00000 0.00704 0.00513 1.89933 A32 2.07333 -0.00124 0.00000 0.06163 0.06792 2.14125 A33 2.00296 0.00005 0.00000 0.00126 0.00529 2.00824 A34 1.84371 -0.00035 0.00000 -0.03669 -0.04512 1.79859 A35 1.86315 -0.00063 0.00000 -0.02787 -0.02626 1.83689 A36 1.97970 -0.00042 0.00000 -0.03280 -0.03545 1.94426 A37 2.04781 -0.00052 0.00000 -0.01126 -0.00895 2.03887 A38 1.87154 -0.00115 0.00000 0.01637 0.02263 1.89417 A39 2.07355 -0.00037 0.00000 0.03139 0.03201 2.10556 A40 1.67040 0.00220 0.00000 0.00949 0.00238 1.67279 A41 1.74041 0.00108 0.00000 -0.00243 -0.00229 1.73812 A42 2.02900 -0.00011 0.00000 -0.00335 -0.00366 2.02534 A43 1.83096 0.00075 0.00000 -0.00013 0.00327 1.83423 A44 1.96961 -0.00128 0.00000 0.01323 0.01731 1.98692 A45 1.92199 -0.00070 0.00000 -0.00034 0.00334 1.92533 A46 1.87015 -0.00056 0.00000 -0.04852 -0.04617 1.82398 A47 1.83232 0.00218 0.00000 0.04682 0.03110 1.86341 A48 1.87487 0.00005 0.00000 -0.01714 -0.04676 1.82811 A49 1.86174 -0.00119 0.00000 -0.00953 -0.02362 1.83812 A50 3.79111 0.00077 0.00000 0.01405 0.01293 3.80404 A51 2.28320 -0.00193 0.00000 -0.00324 -0.00293 2.28027 D1 -3.11046 -0.00085 0.00000 -0.06079 -0.05939 3.11333 D2 1.12353 -0.00259 0.00000 -0.02951 -0.02981 1.09371 D3 -1.01467 -0.00207 0.00000 -0.05971 -0.05608 -1.07075 D4 -0.03259 0.00109 0.00000 -0.21184 -0.21185 -0.24444 D5 -2.08179 -0.00065 0.00000 -0.18057 -0.18227 -2.26405 D6 2.06321 -0.00013 0.00000 -0.21076 -0.20854 1.85466 D7 -0.05640 0.00187 0.00000 0.06062 0.06040 0.00401 D8 3.02431 0.00187 0.00000 0.12756 0.12635 -3.13253 D9 -3.12969 -0.00020 0.00000 0.22212 0.22235 -2.90733 D10 -0.04898 -0.00020 0.00000 0.28906 0.28830 0.23932 D11 2.39811 0.00455 0.00000 0.00346 0.00340 2.40151 D12 0.41310 0.00473 0.00000 0.01534 0.01513 0.42823 D13 -1.56027 0.00420 0.00000 0.03105 0.03113 -1.52914 D14 0.12996 0.00420 0.00000 -0.00452 -0.00451 0.12545 D15 -1.85505 0.00439 0.00000 0.00736 0.00721 -1.84784 D16 2.45476 0.00386 0.00000 0.02307 0.02322 2.47798 D17 -2.06644 0.00487 0.00000 -0.02107 -0.02092 -2.08736 D18 2.23173 0.00505 0.00000 -0.00919 -0.00919 2.22254 D19 0.25836 0.00452 0.00000 0.00652 0.00681 0.26517 D20 1.35439 -0.00112 0.00000 0.12382 0.12156 1.47595 D21 -2.40513 -0.00321 0.00000 0.11620 0.11529 -2.28983 D22 -0.46688 -0.00291 0.00000 0.11821 0.12282 -0.34407 D23 -2.62619 -0.00280 0.00000 0.12800 0.12586 -2.50033 D24 -0.10252 -0.00489 0.00000 0.12038 0.11959 0.01707 D25 1.83572 -0.00459 0.00000 0.12240 0.12712 1.96284 D26 -0.42383 -0.00372 0.00000 0.11732 0.11556 -0.30828 D27 2.09984 -0.00581 0.00000 0.10970 0.10928 2.20912 D28 -2.24511 -0.00551 0.00000 0.11171 0.11681 -2.12830 D29 -2.99438 -0.00169 0.00000 -0.10292 -0.10484 -3.09922 D30 0.20337 -0.00172 0.00000 -0.16483 -0.16565 0.03772 D31 -0.80699 -0.00134 0.00000 -0.09980 -0.10006 -0.90705 D32 2.39077 -0.00137 0.00000 -0.16171 -0.16087 2.22989 D33 1.03276 -0.00015 0.00000 -0.09414 -0.09741 0.93535 D34 -2.05267 -0.00017 0.00000 -0.15605 -0.15822 -2.21089 D35 0.37074 0.00199 0.00000 0.08900 0.08853 0.45928 D36 2.33238 0.00393 0.00000 0.11529 0.11420 2.44657 D37 -1.91245 0.00392 0.00000 0.09224 0.09146 -1.82099 D38 2.48145 0.00332 0.00000 0.07150 0.07155 2.55300 D39 -1.84010 0.00525 0.00000 0.09779 0.09722 -1.74289 D40 0.19825 0.00524 0.00000 0.07474 0.07448 0.27273 D41 -1.62426 0.00175 0.00000 0.05350 0.05537 -1.56889 D42 0.33737 0.00369 0.00000 0.07979 0.08103 0.41840 D43 2.37573 0.00368 0.00000 0.05674 0.05829 2.43402 D44 -0.65010 -0.00280 0.00000 0.11271 0.11591 -0.53420 D45 -2.77740 -0.00393 0.00000 0.10985 0.11057 -2.66684 D46 1.37514 -0.00331 0.00000 0.09610 0.08947 1.46462 D47 -2.78606 -0.00182 0.00000 0.11438 0.11755 -2.66851 D48 1.36982 -0.00294 0.00000 0.11152 0.11221 1.48203 D49 -0.76082 -0.00232 0.00000 0.09777 0.09112 -0.66970 D50 1.37589 -0.00020 0.00000 0.10406 0.10577 1.48166 D51 -0.75141 -0.00133 0.00000 0.10120 0.10043 -0.65098 D52 -2.88204 -0.00070 0.00000 0.08745 0.07933 -2.80271 D53 0.71291 -0.00288 0.00000 -0.06723 -0.06795 0.64497 D54 -1.29041 -0.00284 0.00000 -0.06508 -0.06528 -1.35569 D55 3.00534 -0.00354 0.00000 -0.04233 -0.04275 2.96259 D56 1.00202 -0.00349 0.00000 -0.04019 -0.04009 0.96194 D57 -1.27222 -0.00492 0.00000 -0.05552 -0.05578 -1.32800 D58 3.00765 -0.00487 0.00000 -0.05337 -0.05311 2.95454 D59 -0.43117 0.00176 0.00000 -0.14159 -0.13967 -0.57084 D60 -2.94498 0.00394 0.00000 -0.11706 -0.11616 -3.06114 D61 1.51622 0.00146 0.00000 -0.12752 -0.12304 1.39319 D62 1.62048 0.00391 0.00000 -0.13477 -0.13468 1.48580 D63 -0.89333 0.00609 0.00000 -0.11024 -0.11116 -1.00450 D64 -2.71531 0.00361 0.00000 -0.12070 -0.11804 -2.83335 D65 -2.61540 0.00294 0.00000 -0.19276 -0.19267 -2.80807 D66 1.15398 0.00512 0.00000 -0.16823 -0.16916 0.98482 D67 -0.66800 0.00264 0.00000 -0.17869 -0.17604 -0.84404 D68 -1.62797 -0.00227 0.00000 0.32791 0.32821 -1.29976 D69 0.36971 -0.00220 0.00000 0.33087 0.32319 0.69290 D70 2.50910 -0.00265 0.00000 0.29805 0.29433 2.80343 D71 2.78805 -0.00308 0.00000 -0.08896 -0.09693 2.69112 D72 0.75120 -0.00319 0.00000 -0.06167 -0.06553 0.68567 D73 -1.35293 -0.00361 0.00000 -0.09616 -0.09889 -1.45181 D74 -1.96806 0.00042 0.00000 -0.39300 -0.39005 -2.35811 D75 2.11942 0.00048 0.00000 -0.38864 -0.38969 1.72973 D76 0.11166 0.00030 0.00000 -0.35685 -0.35388 -0.24222 D77 1.40883 0.00363 0.00000 0.29480 0.29302 1.70184 D78 -2.61891 0.00210 0.00000 0.26160 0.26464 -2.35428 D79 -0.57540 0.00209 0.00000 0.26160 0.26143 -0.31396 Item Value Threshold Converged? Maximum Force 0.006090 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.701586 0.001800 NO RMS Displacement 0.129660 0.001200 NO Predicted change in Energy= 9.963276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419253 0.985362 -0.210049 2 6 0 2.306983 1.192030 -1.723190 3 6 0 2.564384 -1.322272 -1.178977 4 6 0 2.548992 -0.345380 0.019957 5 1 0 2.586092 1.790073 0.475484 6 1 0 2.166777 2.152214 -2.231997 7 1 0 2.632763 -2.326383 -0.738551 8 1 0 2.640423 -0.789321 0.998974 9 6 0 0.950596 0.375852 -1.909288 10 1 0 0.222459 0.837857 -2.577181 11 1 0 0.427564 0.400295 -0.916441 12 6 0 1.320157 -1.083920 -2.125701 13 1 0 1.665033 -1.182619 -3.188258 14 1 0 0.541227 -1.842084 -2.018794 15 6 0 3.648734 -0.925625 -2.250254 16 6 0 3.705624 0.601077 -2.109600 17 6 0 5.545902 -0.442554 -1.096341 18 1 0 3.320807 -1.294956 -3.246360 19 1 0 4.328596 1.203091 -2.786019 20 1 0 6.506955 -0.092137 -1.488800 21 1 0 5.582941 -0.980140 -0.137638 22 8 0 5.000372 -1.305657 -2.140966 23 8 0 4.585433 0.609736 -0.883114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531311 0.000000 3 C 2.507002 2.585370 0.000000 4 C 1.356690 2.336827 1.546609 0.000000 5 H 1.070211 2.295587 3.524827 2.183814 0.000000 6 H 2.348098 1.095671 3.652259 3.384577 2.763588 7 H 3.360439 3.668089 1.098585 2.122904 4.292000 8 H 2.158738 3.383357 2.243499 1.078850 2.632540 9 C 2.327202 1.593915 2.453832 2.607111 3.219007 10 H 3.232797 2.280347 3.479331 3.682110 3.976461 11 H 2.192742 2.193149 2.757202 2.435842 2.920305 12 C 3.026493 2.513124 1.581517 2.580567 4.077817 13 H 3.760149 2.863125 2.205798 3.431471 4.807104 14 H 3.846166 3.522943 2.251368 3.229202 4.857516 15 C 3.053838 2.561748 1.575049 2.588431 3.991725 16 C 2.326096 1.566759 2.422346 2.601652 3.057732 17 C 3.549703 3.681766 3.109692 3.199537 4.026876 18 H 3.902798 3.087553 2.201590 3.488011 4.889717 19 H 3.213817 2.283997 3.474549 3.665822 3.744097 20 H 4.416505 4.398157 4.141629 4.243342 4.772242 21 H 3.725233 4.238419 3.211407 3.103644 4.126876 22 O 3.954666 3.696934 2.619110 3.406022 4.717849 23 O 2.299228 2.497224 2.811554 2.423815 2.690046 6 7 8 9 10 6 H 0.000000 7 H 4.743981 0.000000 8 H 4.395013 2.319830 0.000000 9 C 2.176855 3.391516 3.559653 0.000000 10 H 2.372143 4.382070 4.613366 1.090740 0.000000 11 H 2.797278 3.511313 3.159232 1.122455 1.729620 12 C 3.346734 2.278340 3.404921 1.521298 2.258761 13 H 3.505324 2.871543 4.317288 2.138929 2.556709 14 H 4.317672 2.499618 3.823854 2.258056 2.755992 15 C 3.416083 2.297731 3.404813 3.014970 3.867313 16 C 2.188392 3.405999 3.568065 2.771467 3.522376 17 C 4.409198 3.487578 3.598944 4.737880 5.671983 18 H 3.774083 2.797563 4.329140 3.193315 3.820530 19 H 2.425126 4.418728 4.598456 3.586622 4.127635 20 H 4.942328 4.534765 4.650285 5.591865 6.445491 21 H 5.086075 3.298032 3.160176 5.141603 6.163704 22 O 4.471513 2.934999 3.961715 4.391109 5.254845 23 O 3.169957 3.529109 3.046749 3.784148 4.685878 11 12 13 14 15 11 H 0.000000 12 C 2.112328 0.000000 13 H 3.032837 1.121476 0.000000 14 H 2.501273 1.092234 1.750851 0.000000 15 C 3.730021 2.337272 2.209291 3.248087 0.000000 16 C 3.494226 2.920603 2.917033 3.998836 1.534222 17 C 5.190389 4.396345 4.470454 5.277914 2.272470 18 H 4.083290 2.302827 1.660597 3.087448 1.111832 19 H 4.399755 3.836292 3.598329 4.919948 2.297974 20 H 6.126098 5.319036 5.246096 6.239641 3.073100 21 H 5.393519 4.704731 4.969636 5.449824 2.864834 22 O 5.031929 3.686920 3.498063 4.492956 1.408295 23 O 4.163274 3.882592 4.129766 4.863825 2.259161 16 17 18 19 20 16 C 0.000000 17 C 2.345738 0.000000 18 H 2.243935 3.209396 0.000000 19 H 1.099116 2.654241 2.732725 0.000000 20 H 2.951847 1.095645 3.832405 2.847041 0.000000 21 H 3.148524 1.099764 3.857527 3.654285 1.862253 22 O 2.304993 1.460750 2.010709 2.676041 2.041505 23 O 1.509440 1.440583 3.288170 2.009747 2.133478 21 22 23 21 H 0.000000 22 O 2.111556 0.000000 23 O 2.019520 2.328754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877513 -1.535190 0.495338 2 6 0 1.052732 -0.881536 -0.878324 3 6 0 0.415852 0.897787 0.885913 4 6 0 0.548150 -0.561514 1.380822 5 1 0 0.815719 -2.594986 0.630860 6 1 0 1.344109 -1.394474 -1.801628 7 1 0 0.190560 1.492267 1.781863 8 1 0 0.370522 -0.727329 2.431950 9 6 0 2.277975 0.052816 -0.470484 10 1 0 3.080925 0.107710 -1.206671 11 1 0 2.776614 -0.442815 0.404510 12 6 0 1.702429 1.347455 0.083594 13 1 0 1.370581 1.962625 -0.793419 14 1 0 2.358656 2.010923 0.651177 15 6 0 -0.574095 1.020719 -0.332969 16 6 0 -0.408699 -0.336984 -1.028041 17 6 0 -2.404735 -0.216486 0.198257 18 1 0 -0.281972 1.901828 -0.944917 19 1 0 -0.920987 -0.546194 -1.977698 20 1 0 -3.294717 -0.406135 -0.411993 21 1 0 -2.541913 -0.287021 1.287150 22 8 0 -1.969056 1.127732 -0.171952 23 8 0 -1.304797 -1.102582 -0.085026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472797 1.2026671 1.0386267 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.6124268926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 -0.033275 0.000504 -0.005051 Ang= -3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.305137596325E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9992 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 0.010425386 -0.008944393 -0.003660129 2 6 -0.005583346 -0.002470993 0.011578432 3 6 -0.006065454 0.004166691 0.002245572 4 6 -0.005357942 -0.002370181 0.004069518 5 1 -0.007276798 0.000865073 0.001313715 6 1 0.002669411 0.006489561 0.011318200 7 1 0.002128850 -0.004323607 -0.010258194 8 1 0.000995702 0.000213055 -0.000281825 9 6 0.005267311 -0.000918102 0.001516790 10 1 0.006431905 -0.002679951 -0.008435868 11 1 -0.007504802 0.005415463 -0.004444731 12 6 0.006020059 -0.001938581 0.000628705 13 1 -0.007084211 -0.005429626 -0.000191024 14 1 -0.003360129 0.004440031 0.006227696 15 6 -0.016761045 -0.000135251 -0.010028724 16 6 -0.001390945 0.012740153 0.003260274 17 6 0.004928198 -0.003018876 0.005342970 18 1 0.007860132 -0.003022709 -0.003528313 19 1 -0.009451629 -0.002266058 -0.010174564 20 1 -0.001315565 0.003142846 0.000729630 21 1 0.002178645 -0.001475320 -0.000993913 22 8 0.007220567 -0.005310847 0.021104389 23 8 0.015025701 0.006831621 -0.017338608 ------------------------------------------------------------------- Cartesian Forces: Max 0.021104389 RMS 0.006926433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014475318 RMS 0.003511661 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00314 0.00691 0.00897 0.01183 0.01463 Eigenvalues --- 0.01657 0.02111 0.02405 0.02705 0.03063 Eigenvalues --- 0.03297 0.03399 0.03569 0.03753 0.04032 Eigenvalues --- 0.04290 0.04398 0.04747 0.05125 0.05492 Eigenvalues --- 0.05592 0.05758 0.06484 0.06682 0.07356 Eigenvalues --- 0.07573 0.07921 0.08225 0.08474 0.08970 Eigenvalues --- 0.09100 0.09394 0.09741 0.09919 0.11254 Eigenvalues --- 0.13563 0.15462 0.17624 0.20120 0.22152 Eigenvalues --- 0.22539 0.23493 0.24224 0.25053 0.25098 Eigenvalues --- 0.25172 0.25369 0.25660 0.25788 0.26471 Eigenvalues --- 0.26791 0.27303 0.28359 0.29501 0.29891 Eigenvalues --- 0.30075 0.31521 0.32695 0.33725 0.34161 Eigenvalues --- 0.42126 0.47317 0.64172 Eigenvectors required to have negative eigenvalues: D75 D40 D76 D74 D37 1 -0.20975 0.20824 -0.20330 -0.19741 0.19545 D77 D78 D79 D39 D36 1 0.19181 0.18868 0.18795 0.17907 0.16628 RFO step: Lambda0=9.109409666D-03 Lambda=-3.04625104D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12860879 RMS(Int)= 0.02981705 Iteration 2 RMS(Cart)= 0.03416173 RMS(Int)= 0.00459080 Iteration 3 RMS(Cart)= 0.00186356 RMS(Int)= 0.00437008 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00437008 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00437008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 -0.00062 0.00000 -0.00519 -0.00319 2.89056 R2 2.56377 0.00017 0.00000 -0.00597 -0.00467 2.55910 R3 2.02241 0.00036 0.00000 0.00126 0.00126 2.02367 R4 2.07052 0.00009 0.00000 0.00003 0.00003 2.07055 R5 3.01206 -0.00001 0.00000 -0.01651 -0.01494 2.99713 R6 2.96075 0.00479 0.00000 0.02274 0.02248 2.98323 R7 2.92267 0.00139 0.00000 -0.00274 -0.00354 2.91913 R8 2.07602 -0.00003 0.00000 -0.00029 -0.00029 2.07574 R9 2.98863 -0.00083 0.00000 0.00738 0.00735 2.99599 R10 2.97641 0.00260 0.00000 -0.01621 -0.01861 2.95780 R11 2.03873 -0.00026 0.00000 0.00002 0.00002 2.03875 R12 2.06120 -0.00026 0.00000 -0.00263 -0.00263 2.05857 R13 2.12113 -0.00032 0.00000 0.00196 0.00196 2.12310 R14 2.87484 -0.00001 0.00000 -0.01698 -0.01427 2.86056 R15 2.11928 -0.00152 0.00000 0.00289 0.00289 2.12218 R16 2.06402 -0.00008 0.00000 -0.00238 -0.00238 2.06164 R17 2.89926 0.00926 0.00000 0.05418 0.04543 2.94469 R18 2.10106 0.00185 0.00000 -0.00239 -0.00239 2.09867 R19 2.66129 0.01448 0.00000 0.03516 0.03238 2.69367 R20 2.07703 -0.00034 0.00000 -0.00202 -0.00202 2.07501 R21 2.85243 0.00124 0.00000 -0.03784 -0.03707 2.81536 R22 2.07047 -0.00041 0.00000 0.00496 0.00496 2.07543 R23 2.07825 -0.00007 0.00000 -0.00528 -0.00528 2.07297 R24 2.76042 0.00141 0.00000 -0.00162 0.00133 2.76175 R25 2.72231 0.00166 0.00000 -0.01910 -0.01478 2.70753 A1 1.88275 0.00130 0.00000 0.01234 0.01219 1.89493 A2 2.14469 -0.00094 0.00000 -0.00677 -0.00698 2.13772 A3 2.23196 0.00024 0.00000 0.00111 0.00068 2.23264 A4 2.19756 -0.00074 0.00000 -0.01891 -0.02019 2.17737 A5 1.67966 -0.00192 0.00000 0.03030 0.03032 1.70998 A6 1.69849 0.00336 0.00000 -0.00200 -0.00126 1.69723 A7 1.86046 0.00217 0.00000 0.02827 0.03006 1.89052 A8 1.90736 -0.00107 0.00000 -0.02259 -0.02056 1.88680 A9 2.13854 -0.00229 0.00000 -0.01701 -0.02229 2.11625 A10 1.84124 0.00176 0.00000 0.00784 0.00945 1.85069 A11 1.94016 -0.00151 0.00000 0.05210 0.05146 1.99162 A12 1.95524 0.00058 0.00000 -0.06218 -0.06538 1.88986 A13 2.01164 -0.00058 0.00000 -0.04633 -0.04497 1.96668 A14 2.04879 -0.00177 0.00000 0.03494 0.03779 2.08658 A15 1.66747 0.00126 0.00000 0.01366 0.01316 1.68063 A16 2.08183 0.00093 0.00000 -0.00093 -0.00428 2.07755 A17 2.17193 -0.00047 0.00000 0.00257 0.00301 2.17493 A18 2.02941 -0.00045 0.00000 -0.00134 -0.00068 2.02873 A19 2.00720 -0.00229 0.00000 0.01024 0.01174 2.01894 A20 1.85679 0.00032 0.00000 0.01072 0.01020 1.86698 A21 1.87678 0.00462 0.00000 -0.02790 -0.02999 1.84680 A22 1.79398 0.00017 0.00000 -0.00484 -0.00514 1.78884 A23 2.07316 -0.00249 0.00000 0.01772 0.01867 2.09183 A24 1.83374 -0.00025 0.00000 -0.00544 -0.00511 1.82863 A25 1.82407 -0.00107 0.00000 0.00723 0.00344 1.82751 A26 1.88806 0.00093 0.00000 -0.00283 -0.00282 1.88525 A27 1.97997 0.00023 0.00000 -0.00049 0.00131 1.98128 A28 1.86914 0.00037 0.00000 -0.01659 -0.01573 1.85341 A29 1.82446 0.00057 0.00000 -0.01118 -0.01159 1.81287 A30 1.78623 0.00158 0.00000 0.01228 0.00730 1.79353 A31 1.89933 -0.00165 0.00000 0.02670 0.02577 1.92510 A32 2.14125 -0.00220 0.00000 -0.05845 -0.04808 2.09317 A33 2.00824 0.00130 0.00000 -0.00929 -0.00482 2.00342 A34 1.79859 -0.00162 0.00000 0.03909 0.02944 1.82802 A35 1.83689 0.00269 0.00000 -0.01114 -0.01032 1.82657 A36 1.94426 -0.00217 0.00000 0.03635 0.03215 1.97641 A37 2.03887 0.00140 0.00000 -0.02309 -0.01981 2.01906 A38 1.89417 0.00460 0.00000 -0.05625 -0.05007 1.84410 A39 2.10556 0.00042 0.00000 -0.04354 -0.04310 2.06246 A40 1.67279 -0.00109 0.00000 0.03790 0.03048 1.70327 A41 1.73812 -0.00281 0.00000 0.06051 0.06237 1.80049 A42 2.02534 -0.00036 0.00000 -0.00385 -0.00392 2.02142 A43 1.83423 0.00258 0.00000 0.00052 0.00367 1.83790 A44 1.98692 -0.00199 0.00000 -0.02097 -0.01487 1.97205 A45 1.92533 0.00092 0.00000 -0.00546 -0.00161 1.92372 A46 1.82398 0.00341 0.00000 0.02712 0.02785 1.85183 A47 1.86341 -0.00512 0.00000 0.00245 -0.01288 1.85053 A48 1.82811 0.00531 0.00000 0.08090 0.05079 1.87890 A49 1.83812 0.01032 0.00000 0.01489 0.00325 1.84137 A50 3.80404 -0.00084 0.00000 0.00675 0.00476 3.80880 A51 2.28027 -0.00173 0.00000 0.03248 0.03270 2.31297 D1 3.11333 -0.00107 0.00000 0.04564 0.04683 -3.12302 D2 1.09371 -0.00195 0.00000 -0.00878 -0.00897 1.08474 D3 -1.07075 0.00011 0.00000 0.00228 0.00724 -1.06351 D4 -0.24444 0.00171 0.00000 0.07598 0.07547 -0.16896 D5 -2.26405 0.00083 0.00000 0.02156 0.01967 -2.24439 D6 1.85466 0.00289 0.00000 0.03262 0.03588 1.89055 D7 0.00401 -0.00072 0.00000 -0.02048 -0.02080 -0.01679 D8 -3.13253 -0.00065 0.00000 -0.09377 -0.09591 3.05475 D9 -2.90733 -0.00350 0.00000 -0.05163 -0.05034 -2.95767 D10 0.23932 -0.00343 0.00000 -0.12492 -0.12545 0.11387 D11 2.40151 0.00333 0.00000 -0.03087 -0.03007 2.37145 D12 0.42823 0.00411 0.00000 -0.03705 -0.03655 0.39168 D13 -1.52914 0.00218 0.00000 -0.02334 -0.02201 -1.55115 D14 0.12545 0.00423 0.00000 -0.03567 -0.03598 0.08947 D15 -1.84784 0.00500 0.00000 -0.04185 -0.04246 -1.89029 D16 2.47798 0.00308 0.00000 -0.02814 -0.02792 2.45006 D17 -2.08736 0.00552 0.00000 -0.01710 -0.01743 -2.10479 D18 2.22254 0.00629 0.00000 -0.02328 -0.02391 2.19863 D19 0.26517 0.00437 0.00000 -0.00956 -0.00937 0.25580 D20 1.47595 -0.00527 0.00000 -0.11648 -0.11955 1.35640 D21 -2.28983 -0.00566 0.00000 -0.17410 -0.17686 -2.46669 D22 -0.34407 -0.00529 0.00000 -0.14921 -0.14337 -0.48744 D23 -2.50033 -0.00469 0.00000 -0.15081 -0.15314 -2.65347 D24 0.01707 -0.00508 0.00000 -0.20842 -0.21045 -0.19338 D25 1.96284 -0.00471 0.00000 -0.18353 -0.17697 1.78587 D26 -0.30828 -0.00461 0.00000 -0.14740 -0.14923 -0.45751 D27 2.20912 -0.00500 0.00000 -0.20501 -0.20654 2.00258 D28 -2.12830 -0.00463 0.00000 -0.18012 -0.17306 -2.30136 D29 -3.09922 -0.00082 0.00000 0.13164 0.12914 -2.97008 D30 0.03772 -0.00088 0.00000 0.19906 0.19806 0.23578 D31 -0.90705 -0.00128 0.00000 0.11179 0.11212 -0.79493 D32 2.22989 -0.00134 0.00000 0.17921 0.18104 2.41093 D33 0.93535 -0.00027 0.00000 0.12362 0.11841 1.05376 D34 -2.21089 -0.00033 0.00000 0.19104 0.18733 -2.02357 D35 0.45928 0.00282 0.00000 -0.12957 -0.13090 0.32838 D36 2.44657 0.00313 0.00000 -0.14621 -0.14833 2.29825 D37 -1.82099 0.00455 0.00000 -0.16204 -0.16359 -1.98459 D38 2.55300 0.00357 0.00000 -0.11253 -0.11272 2.44028 D39 -1.74289 0.00388 0.00000 -0.12917 -0.13015 -1.87304 D40 0.27273 0.00530 0.00000 -0.14500 -0.14542 0.12731 D41 -1.56889 0.00202 0.00000 -0.08245 -0.07970 -1.64860 D42 0.41840 0.00233 0.00000 -0.09909 -0.09713 0.32127 D43 2.43402 0.00375 0.00000 -0.11493 -0.11240 2.32162 D44 -0.53420 -0.00025 0.00000 -0.18069 -0.17632 -0.71052 D45 -2.66684 -0.00182 0.00000 -0.18921 -0.18744 -2.85428 D46 1.46462 -0.00226 0.00000 -0.15107 -0.15831 1.30630 D47 -2.66851 -0.00177 0.00000 -0.16571 -0.16170 -2.83021 D48 1.48203 -0.00334 0.00000 -0.17422 -0.17282 1.30921 D49 -0.66970 -0.00378 0.00000 -0.13609 -0.14369 -0.81339 D50 1.48166 -0.00114 0.00000 -0.13428 -0.13292 1.34874 D51 -0.65098 -0.00271 0.00000 -0.14279 -0.14404 -0.79502 D52 -2.80271 -0.00315 0.00000 -0.10466 -0.11492 -2.91763 D53 0.64497 -0.00217 0.00000 0.09211 0.09022 0.73518 D54 -1.35569 -0.00288 0.00000 0.09907 0.09848 -1.25720 D55 2.96259 -0.00308 0.00000 0.09483 0.09360 3.05619 D56 0.96194 -0.00379 0.00000 0.10178 0.10186 1.06380 D57 -1.32800 -0.00439 0.00000 0.09438 0.09347 -1.23453 D58 2.95454 -0.00511 0.00000 0.10133 0.10174 3.05627 D59 -0.57084 0.00419 0.00000 0.17847 0.18048 -0.39036 D60 -3.06114 0.00426 0.00000 0.22868 0.22891 -2.83223 D61 1.39319 0.00819 0.00000 0.14376 0.14864 1.54182 D62 1.48580 0.00385 0.00000 0.21409 0.21410 1.69991 D63 -1.00450 0.00392 0.00000 0.26429 0.26254 -0.74196 D64 -2.83335 0.00785 0.00000 0.17937 0.18226 -2.65110 D65 -2.80807 0.00667 0.00000 0.22050 0.21763 -2.59044 D66 0.98482 0.00674 0.00000 0.27071 0.26606 1.25088 D67 -0.84404 0.01067 0.00000 0.18579 0.18578 -0.65825 D68 -1.29976 -0.00489 0.00000 -0.34445 -0.33837 -1.63813 D69 0.69290 -0.00533 0.00000 -0.32853 -0.33228 0.36062 D70 2.80343 -0.00345 0.00000 -0.32596 -0.32880 2.47462 D71 2.69112 -0.00519 0.00000 0.08888 0.07619 2.76731 D72 0.68567 -0.00361 0.00000 0.04862 0.04321 0.72888 D73 -1.45181 -0.00311 0.00000 0.06999 0.06273 -1.38908 D74 -2.35811 0.00442 0.00000 0.36164 0.36675 -1.99135 D75 1.72973 0.00263 0.00000 0.36928 0.37012 2.09986 D76 -0.24222 0.00090 0.00000 0.33886 0.34517 0.10295 D77 1.70184 0.00063 0.00000 -0.24754 -0.24813 1.45371 D78 -2.35428 0.00142 0.00000 -0.24592 -0.24214 -2.59642 D79 -0.31396 0.00180 0.00000 -0.23830 -0.23678 -0.55074 Item Value Threshold Converged? Maximum Force 0.014475 0.000450 NO RMS Force 0.003512 0.000300 NO Maximum Displacement 0.677594 0.001800 NO RMS Displacement 0.145420 0.001200 NO Predicted change in Energy=-1.481304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439548 0.919483 -0.173771 2 6 0 2.308841 1.173768 -1.676433 3 6 0 2.448992 -1.368047 -1.182639 4 6 0 2.520957 -0.416517 0.032112 5 1 0 2.625590 1.706161 0.528588 6 1 0 2.240877 2.164882 -2.138609 7 1 0 2.354102 -2.381274 -0.769214 8 1 0 2.696353 -0.879306 0.990759 9 6 0 0.932660 0.420224 -1.908225 10 1 0 0.209027 0.940904 -2.534261 11 1 0 0.409695 0.379506 -0.914702 12 6 0 1.295740 -1.017484 -2.212511 13 1 0 1.739645 -1.016789 -3.244061 14 1 0 0.513458 -1.776109 -2.264947 15 6 0 3.641343 -1.033357 -2.139790 16 6 0 3.681235 0.524078 -2.108394 17 6 0 5.602975 -0.319258 -1.103830 18 1 0 3.465104 -1.474463 -3.143643 19 1 0 4.223354 1.044984 -2.908692 20 1 0 6.414152 0.007595 -1.768174 21 1 0 5.905299 -0.621572 -0.093609 22 8 0 4.964425 -1.437004 -1.795746 23 8 0 4.584696 0.674137 -0.933311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529621 0.000000 3 C 2.500140 2.593126 0.000000 4 C 1.354220 2.343742 1.544735 0.000000 5 H 1.070879 2.290391 3.522817 2.182475 0.000000 6 H 2.334754 1.095688 3.665894 3.384390 2.733563 7 H 3.355124 3.669253 1.098432 2.128435 4.297107 8 H 2.158176 3.388096 2.241364 1.078862 2.627404 9 C 2.351234 1.586010 2.454313 2.643431 3.233837 10 H 3.247706 2.280200 3.489353 3.711318 3.975731 11 H 2.227298 2.194958 2.698975 2.446945 2.958596 12 C 3.035886 2.472921 1.585409 2.626909 4.086609 13 H 3.696714 2.753176 2.208170 3.421123 4.736268 14 H 3.917787 3.503073 2.254816 3.339913 4.938739 15 C 3.020451 2.619477 1.565202 2.520499 3.956887 16 C 2.332573 1.578656 2.440406 2.610121 3.076586 17 C 3.522323 3.661738 3.324722 3.286131 3.953724 18 H 3.950049 3.240799 2.211187 3.477942 4.930156 19 H 3.267646 2.280440 3.456927 3.698982 3.847714 20 H 4.378486 4.268718 4.237657 4.310205 4.744834 21 H 3.793772 4.320080 3.699901 3.392879 4.069639 22 O 3.815604 3.725922 2.589992 3.217607 4.555454 23 O 2.288833 2.445686 2.965453 2.525982 2.653360 6 7 8 9 10 6 H 0.000000 7 H 4.749273 0.000000 8 H 4.389474 2.338921 0.000000 9 C 2.192793 3.341592 3.633662 0.000000 10 H 2.404803 4.330544 4.682492 1.089346 0.000000 11 H 2.835268 3.379911 3.231748 1.123494 1.725806 12 C 3.320572 2.250146 3.498822 1.513745 2.262688 13 H 3.405332 2.892100 4.343719 2.121482 2.584409 14 H 4.304805 2.447736 4.021058 2.264257 2.747248 15 C 3.491423 2.313514 3.273695 3.082772 3.979210 16 C 2.183525 3.463489 3.541784 2.757810 3.522973 17 C 4.306440 3.862519 3.626212 4.796429 5.720911 18 H 3.969087 2.773904 4.247173 3.395492 4.099681 19 H 2.403625 4.450923 4.608725 3.495701 4.033095 20 H 4.712466 4.815457 4.713845 5.498785 6.321514 21 H 5.037295 4.020447 3.397001 5.394934 6.391059 22 O 4.528670 2.959595 3.635903 4.440391 5.367836 23 O 3.027961 3.786557 3.111442 3.788442 4.666978 11 12 13 14 15 11 H 0.000000 12 C 2.102610 0.000000 13 H 3.023958 1.123008 0.000000 14 H 2.545703 1.090975 1.743206 0.000000 15 C 3.733708 2.346783 2.199123 3.217298 0.000000 16 C 3.485510 2.842154 2.726496 3.917930 1.558261 17 C 5.243492 4.502107 4.471292 5.419759 2.330483 18 H 4.211996 2.404573 1.787947 3.094400 1.110566 19 H 4.354636 3.648200 3.245333 4.704923 2.291167 20 H 6.076203 5.238928 5.007856 6.184382 2.984988 21 H 5.646062 5.088666 5.237768 5.926180 3.079273 22 O 4.982120 3.716038 3.559972 4.488457 1.425428 23 O 4.185426 3.913459 4.036472 4.934768 2.293696 16 17 18 19 20 16 C 0.000000 17 C 2.326682 0.000000 18 H 2.261110 3.172670 0.000000 19 H 1.098050 2.649913 2.641545 0.000000 20 H 2.802024 1.098269 3.575654 2.678909 0.000000 21 H 3.212216 1.096968 3.998085 3.678456 1.859825 22 O 2.364353 1.461454 2.016481 2.819238 2.046787 23 O 1.489825 1.432761 3.279564 2.042113 2.118533 21 22 23 21 H 0.000000 22 O 2.108896 0.000000 23 O 2.031736 2.311904 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765116 -1.475359 0.678228 2 6 0 1.024232 -1.000619 -0.752583 3 6 0 0.529656 1.010274 0.808188 4 6 0 0.500975 -0.394470 1.450122 5 1 0 0.635720 -2.508952 0.926666 6 1 0 1.247725 -1.660006 -1.598627 7 1 0 0.467685 1.725237 1.639777 8 1 0 0.206306 -0.439120 2.487002 9 6 0 2.305282 -0.112172 -0.461032 10 1 0 3.128386 -0.225200 -1.165588 11 1 0 2.753324 -0.487658 0.498399 12 6 0 1.782454 1.268916 -0.128362 13 1 0 1.410024 1.703877 -1.094411 14 1 0 2.463437 2.029816 0.255720 15 6 0 -0.545796 1.052817 -0.328232 16 6 0 -0.388867 -0.342933 -1.003091 17 6 0 -2.463410 -0.218451 0.042962 18 1 0 -0.362537 1.918022 -0.999941 19 1 0 -0.807199 -0.482489 -2.008693 20 1 0 -3.181570 -0.271202 -0.786289 21 1 0 -2.866597 -0.439378 1.038939 22 8 0 -1.929012 1.141252 0.004538 23 8 0 -1.340058 -1.090123 -0.133308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1551158 1.1883795 1.0270591 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.7785417160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 0.036351 0.003828 0.017139 Ang= 4.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.438561004998E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9988 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 0.006449565 -0.008800772 -0.003330821 2 6 -0.001428253 -0.004351334 0.007563588 3 6 -0.002266970 0.006514194 0.003557514 4 6 -0.006388088 -0.002963729 0.002544911 5 1 -0.005428097 0.000837048 0.001156207 6 1 0.001068965 0.005310149 0.010786368 7 1 0.005358583 -0.004411041 -0.008977539 8 1 -0.001819163 -0.000050770 0.000142170 9 6 0.004850228 0.000345969 0.005872693 10 1 0.006346520 -0.002136067 -0.009420748 11 1 -0.006770936 0.006621379 -0.003536289 12 6 0.009511026 -0.002797610 -0.001520179 13 1 -0.007221893 -0.006110031 -0.001312107 14 1 -0.004600871 0.004064046 0.007405349 15 6 -0.005619544 0.002861635 -0.003656877 16 6 -0.003612865 0.005610775 -0.000573491 17 6 -0.000612185 -0.002333328 0.003248911 18 1 0.005532577 -0.002055531 -0.000297324 19 1 -0.007227400 -0.002581852 -0.006360898 20 1 -0.000203852 0.001898991 0.000946843 21 1 -0.000187284 -0.001685804 -0.000708347 22 8 -0.000297171 0.000780217 0.011783582 23 8 0.014567110 0.005433468 -0.015313513 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313513 RMS 0.005496408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006545832 RMS 0.002705350 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 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 --- 0.00198 0.00464 0.00708 0.01174 0.01453 Eigenvalues --- 0.01655 0.02169 0.02405 0.02691 0.03219 Eigenvalues --- 0.03309 0.03415 0.03577 0.03755 0.04058 Eigenvalues --- 0.04288 0.04433 0.04789 0.05166 0.05520 Eigenvalues --- 0.05617 0.05763 0.06634 0.06781 0.07361 Eigenvalues --- 0.07620 0.07904 0.08281 0.08595 0.08953 Eigenvalues --- 0.09225 0.09506 0.09727 0.10010 0.11280 Eigenvalues --- 0.13785 0.15493 0.18148 0.20068 0.21802 Eigenvalues --- 0.22290 0.23423 0.24232 0.24775 0.25100 Eigenvalues --- 0.25192 0.25451 0.25667 0.25773 0.26423 Eigenvalues --- 0.26794 0.27289 0.28190 0.29502 0.29943 Eigenvalues --- 0.30176 0.31061 0.32520 0.34059 0.34133 Eigenvalues --- 0.42073 0.47406 0.64183 Eigenvectors required to have negative eigenvalues: D10 D4 D9 D5 D6 1 0.34453 -0.30363 0.29807 -0.27160 -0.25594 D77 D78 D79 D72 D71 1 0.19244 0.18172 0.17055 -0.15587 -0.15016 RFO step: Lambda0=5.603260305D-03 Lambda=-2.60784457D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10197023 RMS(Int)= 0.04348573 Iteration 2 RMS(Cart)= 0.02733849 RMS(Int)= 0.00748756 Iteration 3 RMS(Cart)= 0.00449640 RMS(Int)= 0.00360301 Iteration 4 RMS(Cart)= 0.00007471 RMS(Int)= 0.00360176 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00360176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89056 -0.00026 0.00000 0.00271 0.00707 2.89763 R2 2.55910 -0.00043 0.00000 -0.00253 -0.00095 2.55816 R3 2.02367 0.00043 0.00000 -0.00012 -0.00012 2.02354 R4 2.07055 0.00019 0.00000 0.00470 0.00470 2.07525 R5 2.99713 -0.00260 0.00000 -0.02657 -0.02628 2.97084 R6 2.98323 0.00287 0.00000 -0.02187 -0.02156 2.96167 R7 2.91913 -0.00083 0.00000 -0.01522 -0.01793 2.90119 R8 2.07574 0.00023 0.00000 0.00254 0.00254 2.07827 R9 2.99599 -0.00186 0.00000 -0.03007 -0.03156 2.96443 R10 2.95780 0.00078 0.00000 0.00245 0.00102 2.95883 R11 2.03875 -0.00015 0.00000 0.00036 0.00036 2.03911 R12 2.05857 0.00018 0.00000 0.00746 0.00746 2.06602 R13 2.12310 -0.00022 0.00000 -0.00831 -0.00831 2.11479 R14 2.86056 0.00078 0.00000 0.00717 0.00775 2.86831 R15 2.12218 -0.00165 0.00000 0.00448 0.00448 2.12666 R16 2.06164 0.00012 0.00000 0.00404 0.00404 2.06569 R17 2.94469 0.00348 0.00000 -0.01709 -0.01883 2.92586 R18 2.09867 0.00021 0.00000 -0.00158 -0.00158 2.09709 R19 2.69367 0.00412 0.00000 0.01236 0.01275 2.70641 R20 2.07501 -0.00016 0.00000 0.00027 0.00027 2.07528 R21 2.81536 0.00022 0.00000 0.02171 0.02122 2.83658 R22 2.07543 -0.00016 0.00000 0.00485 0.00485 2.08028 R23 2.07297 -0.00024 0.00000 -0.00678 -0.00678 2.06619 R24 2.76175 -0.00115 0.00000 0.00958 0.01027 2.77202 R25 2.70753 -0.00239 0.00000 -0.00464 -0.00469 2.70284 A1 1.89493 0.00111 0.00000 0.03202 0.02321 1.91815 A2 2.13772 -0.00064 0.00000 0.00584 -0.01868 2.11903 A3 2.23264 -0.00017 0.00000 0.02761 0.00152 2.23416 A4 2.17737 -0.00071 0.00000 -0.02153 -0.02482 2.15254 A5 1.70998 -0.00288 0.00000 0.02923 0.02936 1.73934 A6 1.69723 0.00450 0.00000 0.00383 0.00714 1.70438 A7 1.89052 0.00154 0.00000 0.02296 0.02582 1.91634 A8 1.88680 -0.00061 0.00000 -0.02273 -0.02336 1.86344 A9 2.11625 -0.00217 0.00000 -0.01407 -0.01782 2.09842 A10 1.85069 0.00091 0.00000 0.03485 0.03462 1.88531 A11 1.99162 -0.00166 0.00000 -0.01580 -0.01871 1.97291 A12 1.88986 0.00280 0.00000 -0.00349 -0.00191 1.88796 A13 1.96668 0.00024 0.00000 -0.01295 -0.00961 1.95707 A14 2.08658 -0.00198 0.00000 -0.05476 -0.05481 2.03177 A15 1.68063 -0.00054 0.00000 0.04794 0.04652 1.72715 A16 2.07755 0.00026 0.00000 -0.02231 -0.01916 2.05839 A17 2.17493 -0.00031 0.00000 0.00827 0.00611 2.18104 A18 2.02873 0.00005 0.00000 0.01086 0.00878 2.03751 A19 2.01894 -0.00188 0.00000 -0.03567 -0.03079 1.98815 A20 1.86698 0.00035 0.00000 0.01169 0.01071 1.87770 A21 1.84680 0.00287 0.00000 0.03940 0.03085 1.87764 A22 1.78884 0.00018 0.00000 0.02975 0.02914 1.81798 A23 2.09183 -0.00224 0.00000 -0.04602 -0.04443 2.04740 A24 1.82863 0.00109 0.00000 0.01025 0.01298 1.84162 A25 1.82751 -0.00074 0.00000 0.06488 0.05664 1.88415 A26 1.88525 0.00122 0.00000 -0.02548 -0.02665 1.85860 A27 1.98128 -0.00017 0.00000 0.00008 0.00419 1.98547 A28 1.85341 0.00049 0.00000 0.00730 0.01011 1.86352 A29 1.81287 0.00062 0.00000 0.02499 0.02493 1.83780 A30 1.79353 0.00146 0.00000 0.00372 0.00259 1.79612 A31 1.92510 -0.00156 0.00000 0.00866 0.00773 1.93283 A32 2.09317 -0.00101 0.00000 -0.05321 -0.05145 2.04172 A33 2.00342 0.00102 0.00000 0.02970 0.02939 2.03281 A34 1.82802 -0.00078 0.00000 0.00561 0.00455 1.83258 A35 1.82657 0.00098 0.00000 0.00758 0.00761 1.83418 A36 1.97641 -0.00162 0.00000 0.00696 0.00529 1.98171 A37 2.01906 0.00095 0.00000 0.01665 0.01611 2.03516 A38 1.84410 0.00355 0.00000 -0.02557 -0.02408 1.82003 A39 2.06246 0.00043 0.00000 0.03002 0.02842 2.09089 A40 1.70327 -0.00110 0.00000 -0.01845 -0.01928 1.68399 A41 1.80049 -0.00207 0.00000 -0.03352 -0.03278 1.76771 A42 2.02142 0.00007 0.00000 -0.00118 -0.00125 2.02017 A43 1.83790 0.00144 0.00000 -0.00831 -0.00805 1.82985 A44 1.97205 -0.00138 0.00000 -0.00048 0.00017 1.97223 A45 1.92372 -0.00016 0.00000 0.01230 0.01402 1.93774 A46 1.85183 0.00201 0.00000 0.01602 0.01710 1.86892 A47 1.85053 -0.00230 0.00000 -0.02027 -0.02456 1.82597 A48 1.87890 0.00287 0.00000 -0.00666 -0.01212 1.86678 A49 1.84137 0.00598 0.00000 -0.03591 -0.04172 1.79965 A50 3.80880 -0.00092 0.00000 0.06496 0.06083 3.86962 A51 2.31297 -0.00215 0.00000 -0.04226 -0.04186 2.27111 D1 -3.12302 -0.00103 0.00000 0.09546 0.09487 -3.02815 D2 1.08474 -0.00019 0.00000 0.05112 0.04898 1.13373 D3 -1.06351 0.00164 0.00000 0.05767 0.05816 -1.00535 D4 -0.16896 0.00056 0.00000 0.43767 0.43473 0.26576 D5 -2.24439 0.00140 0.00000 0.39333 0.38884 -1.85555 D6 1.89055 0.00323 0.00000 0.39988 0.39802 2.28857 D7 -0.01679 -0.00042 0.00000 -0.07337 -0.07432 -0.09110 D8 3.05475 -0.00049 0.00000 -0.12943 -0.12835 2.92640 D9 -2.95767 -0.00207 0.00000 -0.43664 -0.44012 2.88539 D10 0.11387 -0.00214 0.00000 -0.49270 -0.49416 -0.38029 D11 2.37145 0.00308 0.00000 0.21475 0.21317 2.58461 D12 0.39168 0.00365 0.00000 0.18965 0.18726 0.57895 D13 -1.55115 0.00101 0.00000 0.15588 0.15345 -1.39770 D14 0.08947 0.00479 0.00000 0.21249 0.21195 0.30142 D15 -1.89029 0.00536 0.00000 0.18739 0.18604 -1.70425 D16 2.45006 0.00272 0.00000 0.15362 0.15223 2.60229 D17 -2.10479 0.00598 0.00000 0.23452 0.23541 -1.86939 D18 2.19863 0.00655 0.00000 0.20942 0.20950 2.40813 D19 0.25580 0.00391 0.00000 0.17566 0.17569 0.43149 D20 1.35640 -0.00526 0.00000 -0.01364 -0.01140 1.34501 D21 -2.46669 -0.00542 0.00000 0.06731 0.06869 -2.39800 D22 -0.48744 -0.00517 0.00000 0.01837 0.02131 -0.46613 D23 -2.65347 -0.00393 0.00000 -0.04624 -0.04576 -2.69923 D24 -0.19338 -0.00409 0.00000 0.03470 0.03432 -0.15906 D25 1.78587 -0.00384 0.00000 -0.01423 -0.01306 1.77281 D26 -0.45751 -0.00414 0.00000 -0.04737 -0.04604 -0.50355 D27 2.00258 -0.00429 0.00000 0.03358 0.03404 2.03662 D28 -2.30136 -0.00405 0.00000 -0.01536 -0.01334 -2.31469 D29 -2.97008 -0.00212 0.00000 -0.00837 -0.00719 -2.97727 D30 0.23578 -0.00204 0.00000 0.04303 0.04237 0.27815 D31 -0.79493 -0.00223 0.00000 -0.00945 -0.00642 -0.80135 D32 2.41093 -0.00215 0.00000 0.04194 0.04313 2.45407 D33 1.05376 -0.00209 0.00000 0.03832 0.03898 1.09274 D34 -2.02357 -0.00201 0.00000 0.08972 0.08854 -1.93502 D35 0.32838 0.00376 0.00000 0.16793 0.16839 0.49677 D36 2.29825 0.00448 0.00000 0.19554 0.19426 2.49251 D37 -1.98459 0.00591 0.00000 0.21019 0.21025 -1.77434 D38 2.44028 0.00390 0.00000 0.19237 0.19282 2.63311 D39 -1.87304 0.00462 0.00000 0.21997 0.21869 -1.65435 D40 0.12731 0.00605 0.00000 0.23463 0.23468 0.36199 D41 -1.64860 0.00137 0.00000 0.15122 0.15197 -1.49662 D42 0.32127 0.00210 0.00000 0.17882 0.17784 0.49911 D43 2.32162 0.00352 0.00000 0.19348 0.19383 2.51545 D44 -0.71052 0.00080 0.00000 0.00517 0.00531 -0.70521 D45 -2.85428 -0.00046 0.00000 -0.03649 -0.03534 -2.88961 D46 1.30630 0.00038 0.00000 -0.01294 -0.01317 1.29313 D47 -2.83021 -0.00142 0.00000 0.00085 -0.00035 -2.83056 D48 1.30921 -0.00268 0.00000 -0.04081 -0.04099 1.26822 D49 -0.81339 -0.00184 0.00000 -0.01726 -0.01883 -0.83222 D50 1.34874 -0.00041 0.00000 0.00756 0.00471 1.35345 D51 -0.79502 -0.00167 0.00000 -0.03410 -0.03593 -0.83095 D52 -2.91763 -0.00084 0.00000 -0.01055 -0.01376 -2.93139 D53 0.73518 -0.00128 0.00000 -0.19553 -0.20004 0.53514 D54 -1.25720 -0.00252 0.00000 -0.19828 -0.20013 -1.45733 D55 3.05619 -0.00311 0.00000 -0.24931 -0.25298 2.80321 D56 1.06380 -0.00436 0.00000 -0.25206 -0.25306 0.81074 D57 -1.23453 -0.00329 0.00000 -0.22884 -0.23113 -1.46565 D58 3.05627 -0.00454 0.00000 -0.23159 -0.23121 2.82506 D59 -0.39036 0.00276 0.00000 -0.02877 -0.02785 -0.41821 D60 -2.83223 0.00273 0.00000 -0.10599 -0.10519 -2.93741 D61 1.54182 0.00571 0.00000 -0.06494 -0.06317 1.47865 D62 1.69991 0.00235 0.00000 -0.00015 -0.00040 1.69951 D63 -0.74196 0.00232 0.00000 -0.07737 -0.07773 -0.81969 D64 -2.65110 0.00530 0.00000 -0.03632 -0.03572 -2.68682 D65 -2.59044 0.00356 0.00000 0.02723 0.02705 -2.56338 D66 1.25088 0.00353 0.00000 -0.04999 -0.05028 1.20060 D67 -0.65825 0.00651 0.00000 -0.00894 -0.00827 -0.66652 D68 -1.63813 -0.00376 0.00000 -0.06836 -0.06846 -1.70659 D69 0.36062 -0.00304 0.00000 -0.08873 -0.08930 0.27132 D70 2.47462 -0.00179 0.00000 -0.04893 -0.04991 2.42472 D71 2.76731 -0.00487 0.00000 0.09929 0.09712 2.86443 D72 0.72888 -0.00373 0.00000 0.10625 0.10496 0.83384 D73 -1.38908 -0.00318 0.00000 0.09071 0.09034 -1.29874 D74 -1.99135 0.00147 0.00000 0.17633 0.17695 -1.81440 D75 2.09986 0.00054 0.00000 0.17578 0.17534 2.27519 D76 0.10295 -0.00051 0.00000 0.16195 0.16196 0.26491 D77 1.45371 0.00203 0.00000 -0.18586 -0.18589 1.26782 D78 -2.59642 0.00270 0.00000 -0.17549 -0.17412 -2.77054 D79 -0.55074 0.00239 0.00000 -0.16346 -0.16193 -0.71267 Item Value Threshold Converged? Maximum Force 0.006546 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.694234 0.001800 NO RMS Displacement 0.117727 0.001200 NO Predicted change in Energy=-1.569396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432727 0.873485 -0.150832 2 6 0 2.336305 1.177242 -1.650709 3 6 0 2.465557 -1.377036 -1.185708 4 6 0 2.562671 -0.460137 0.041829 5 1 0 2.258217 1.632030 0.584557 6 1 0 2.329379 2.195924 -2.060862 7 1 0 2.421746 -2.417078 -0.830891 8 1 0 2.837643 -0.926166 0.975404 9 6 0 0.974836 0.462352 -1.977572 10 1 0 0.401500 0.943938 -2.774220 11 1 0 0.319666 0.553900 -1.074937 12 6 0 1.259619 -1.021347 -2.123817 13 1 0 1.617669 -1.180856 -3.178727 14 1 0 0.399967 -1.686429 -2.007352 15 6 0 3.642130 -1.020961 -2.155471 16 6 0 3.693972 0.524796 -2.083518 17 6 0 5.613454 -0.308733 -1.138101 18 1 0 3.472424 -1.464048 -3.158655 19 1 0 4.299832 1.084865 -2.808279 20 1 0 6.316977 0.067436 -1.896650 21 1 0 6.055895 -0.593326 -0.179593 22 8 0 4.952746 -1.453954 -1.773474 23 8 0 4.553138 0.608643 -0.855522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533361 0.000000 3 C 2.477275 2.599474 0.000000 4 C 1.353718 2.365785 1.535246 0.000000 5 H 1.070814 2.282399 3.497329 2.182753 0.000000 6 H 2.325454 1.098174 3.681098 3.395643 2.705787 7 H 3.360120 3.687619 1.099774 2.147351 4.292495 8 H 2.161275 3.401784 2.238780 1.079053 2.651955 9 C 2.373069 1.572101 2.496527 2.729503 3.095112 10 H 3.318586 2.249484 3.488642 3.817358 3.899007 11 H 2.328332 2.187899 2.888881 2.703055 2.770246 12 C 2.976448 2.493367 1.568710 2.589001 3.920829 13 H 3.748705 2.900328 2.174748 3.432848 4.741829 14 H 3.759248 3.475228 2.244435 3.221836 4.602528 15 C 3.011670 2.606158 1.565744 2.511550 4.057257 16 C 2.334009 1.567249 2.435576 2.601352 3.225831 17 C 3.534030 3.634638 3.324574 3.274513 4.241666 18 H 3.948674 3.246702 2.216725 3.475425 5.007158 19 H 3.254656 2.281214 3.472500 3.678026 3.997364 20 H 4.334166 4.139795 4.174371 4.258033 5.007782 21 H 3.908926 4.374293 3.810117 3.502767 4.467492 22 O 3.794790 3.712684 2.556852 3.161559 4.726954 23 O 2.250083 2.422804 2.899990 2.430945 2.896172 6 7 8 9 10 6 H 0.000000 7 H 4.775054 0.000000 8 H 4.384597 2.378758 0.000000 9 C 2.201589 3.420459 3.757406 0.000000 10 H 2.406879 4.376568 4.846830 1.093293 0.000000 11 H 2.776191 3.647603 3.568571 1.119098 1.745392 12 C 3.391044 2.229408 3.479136 1.517844 2.240923 13 H 3.627506 2.772565 4.337051 2.134512 2.481419 14 H 4.335684 2.450612 3.926462 2.224550 2.739876 15 C 3.475718 2.278814 3.233970 3.057175 3.839969 16 C 2.157614 3.441258 3.492219 2.721916 3.390151 17 C 4.232014 3.837512 3.543058 4.776616 5.604510 18 H 3.988369 2.725926 4.216954 3.368073 3.921321 19 H 2.382387 4.438567 4.527527 3.483273 3.901027 20 H 4.523092 4.741464 4.619708 5.357329 6.044109 21 H 5.020558 4.117924 3.435396 5.492207 6.408389 22 O 4.504026 2.867409 3.508354 4.420141 5.240727 23 O 2.986203 3.701139 2.941234 3.752951 4.585840 11 12 13 14 15 11 H 0.000000 12 C 2.113070 0.000000 13 H 3.019955 1.125379 0.000000 14 H 2.427946 1.093114 1.763667 0.000000 15 C 3.832298 2.382722 2.273997 3.313066 0.000000 16 C 3.521935 2.884140 2.901684 3.968097 1.548299 17 C 5.363983 4.520546 4.570673 5.462060 2.329899 18 H 4.284142 2.482615 1.876357 3.288608 1.109731 19 H 4.373570 3.761318 3.530542 4.850825 2.300703 20 H 6.072857 5.178216 5.028464 6.172464 2.899380 21 H 5.917946 5.193021 5.388677 6.043600 3.148527 22 O 5.097535 3.734847 3.629333 4.564706 1.432173 23 O 4.239508 3.887507 4.149286 4.882920 2.274954 16 17 18 19 20 16 C 0.000000 17 C 2.296300 0.000000 18 H 2.271674 3.162499 0.000000 19 H 1.098190 2.541105 2.702651 0.000000 20 H 2.669129 1.100838 3.468368 2.436207 0.000000 21 H 3.233233 1.093382 4.038228 3.579116 1.858240 22 O 2.365605 1.466889 2.027358 2.818283 2.047175 23 O 1.501056 1.430280 3.281526 2.025885 2.118485 21 22 23 21 H 0.000000 22 O 2.120866 0.000000 23 O 2.039580 2.292734 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777812 -1.427576 0.735785 2 6 0 1.013039 -1.025009 -0.724970 3 6 0 0.504488 1.034216 0.777774 4 6 0 0.453841 -0.336123 1.468127 5 1 0 1.006155 -2.413124 1.086779 6 1 0 1.186474 -1.750946 -1.530526 7 1 0 0.381897 1.808495 1.549114 8 1 0 0.056983 -0.360044 2.471265 9 6 0 2.282050 -0.114373 -0.546486 10 1 0 2.966969 -0.136811 -1.398350 11 1 0 2.883029 -0.533947 0.299187 12 6 0 1.806659 1.246377 -0.070867 13 1 0 1.500003 1.822025 -0.987966 14 1 0 2.557472 1.868900 0.422737 15 6 0 -0.546042 1.035220 -0.383234 16 6 0 -0.389985 -0.379723 -0.992176 17 6 0 -2.463426 -0.236418 -0.015804 18 1 0 -0.373357 1.890597 -1.068809 19 1 0 -0.864506 -0.615253 -1.954142 20 1 0 -3.057484 -0.302236 -0.940253 21 1 0 -3.002554 -0.448953 0.911370 22 8 0 -1.925843 1.128406 -0.010965 23 8 0 -1.308119 -1.079437 -0.032697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1661987 1.1893636 1.0361237 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.1363945299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012719 0.001394 -0.002507 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.536621132960E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9986 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 -0.019535847 -0.006338937 -0.001442664 2 6 0.002361309 -0.005454421 0.006559740 3 6 0.002040421 0.003933574 0.004929038 4 6 -0.005870023 -0.000767588 0.001952161 5 1 0.008358850 0.001616875 0.000742423 6 1 -0.002239897 0.004653774 0.010993190 7 1 0.003652363 -0.003144142 -0.005690873 8 1 -0.006037455 -0.000189424 0.001309268 9 6 0.004637848 0.003850636 0.006173278 10 1 0.004718925 -0.003254605 -0.005480427 11 1 -0.002651157 0.006236804 -0.002962919 12 6 0.009628845 -0.005514180 -0.009726942 13 1 -0.008034892 -0.004769772 0.001476265 14 1 -0.001620061 0.002115302 0.005429597 15 6 -0.005674006 -0.002367595 -0.005787827 16 6 -0.000635424 0.009357529 0.004734619 17 6 0.000784526 -0.001957003 0.002751396 18 1 0.004657155 0.000001311 0.000357845 19 1 -0.009488723 -0.002899038 -0.010346076 20 1 0.001050014 0.001645239 0.002482946 21 1 -0.001281595 -0.003211402 -0.000451812 22 8 0.000312891 0.001043007 0.009589312 23 8 0.020865934 0.005414055 -0.017591537 ------------------------------------------------------------------- Cartesian Forces: Max 0.020865934 RMS 0.006308167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009356321 RMS 0.003532210 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00334 0.00589 0.00797 0.01222 0.01474 Eigenvalues --- 0.01658 0.02197 0.02425 0.02688 0.03226 Eigenvalues --- 0.03306 0.03423 0.03605 0.03769 0.04071 Eigenvalues --- 0.04294 0.04462 0.04785 0.05140 0.05511 Eigenvalues --- 0.05628 0.05762 0.06705 0.06818 0.07342 Eigenvalues --- 0.07656 0.07935 0.08294 0.08641 0.08936 Eigenvalues --- 0.09379 0.09545 0.09696 0.10090 0.11325 Eigenvalues --- 0.13743 0.15686 0.18217 0.20075 0.21180 Eigenvalues --- 0.22248 0.23558 0.24278 0.24531 0.25101 Eigenvalues --- 0.25158 0.25388 0.25673 0.25807 0.26137 Eigenvalues --- 0.26778 0.27248 0.28051 0.29589 0.30036 Eigenvalues --- 0.30319 0.30771 0.32706 0.34120 0.34292 Eigenvalues --- 0.42040 0.47430 0.64358 Eigenvectors required to have negative eigenvalues: D40 D39 D37 D36 D56 1 0.24008 0.22863 0.21775 0.20630 -0.20396 D17 D58 D18 D14 D15 1 0.20178 -0.20019 0.19485 0.19265 0.18573 RFO step: Lambda0=2.415754667D-02 Lambda=-1.87282829D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10076693 RMS(Int)= 0.01740590 Iteration 2 RMS(Cart)= 0.01986260 RMS(Int)= 0.00231360 Iteration 3 RMS(Cart)= 0.00038561 RMS(Int)= 0.00228742 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00228742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89763 0.00008 0.00000 -0.01009 -0.00917 2.88847 R2 2.55816 0.00111 0.00000 -0.00187 -0.00151 2.55664 R3 2.02354 0.00029 0.00000 0.00049 0.00049 2.02404 R4 2.07525 0.00023 0.00000 -0.00501 -0.00501 2.07024 R5 2.97084 -0.00480 0.00000 0.01476 0.01575 2.98659 R6 2.96167 0.00828 0.00000 0.03724 0.03729 2.99896 R7 2.90119 0.00177 0.00000 0.00955 0.00904 2.91024 R8 2.07827 0.00099 0.00000 -0.00046 -0.00046 2.07781 R9 2.96443 -0.00175 0.00000 0.04387 0.04282 3.00725 R10 2.95883 0.00407 0.00000 -0.01555 -0.01612 2.94271 R11 2.03911 -0.00032 0.00000 0.00007 0.00007 2.03918 R12 2.06602 0.00009 0.00000 -0.00561 -0.00561 2.06041 R13 2.11479 -0.00033 0.00000 0.00532 0.00532 2.12011 R14 2.86831 0.00367 0.00000 -0.00536 -0.00413 2.86418 R15 2.12666 -0.00326 0.00000 -0.01358 -0.01358 2.11308 R16 2.06569 0.00057 0.00000 -0.00306 -0.00306 2.06263 R17 2.92586 0.00681 0.00000 0.04259 0.03929 2.96515 R18 2.09709 -0.00104 0.00000 -0.00442 -0.00442 2.09267 R19 2.70641 0.00542 0.00000 -0.00747 -0.00813 2.69829 R20 2.07528 0.00011 0.00000 -0.00055 -0.00055 2.07473 R21 2.83658 0.00288 0.00000 -0.01635 -0.01646 2.82013 R22 2.08028 -0.00048 0.00000 -0.00031 -0.00031 2.07997 R23 2.06619 -0.00008 0.00000 0.00091 0.00091 2.06710 R24 2.77202 -0.00176 0.00000 -0.00409 -0.00251 2.76951 R25 2.70284 -0.00295 0.00000 -0.02110 -0.01975 2.68308 A1 1.91815 0.00046 0.00000 -0.01232 -0.01380 1.90435 A2 2.11903 0.00023 0.00000 0.01899 0.01795 2.13698 A3 2.23416 -0.00015 0.00000 0.00661 0.00529 2.23945 A4 2.15254 -0.00125 0.00000 0.02398 0.02346 2.17600 A5 1.73934 -0.00574 0.00000 -0.04574 -0.04758 1.69177 A6 1.70438 0.00918 0.00000 0.02534 0.02725 1.73163 A7 1.91634 0.00204 0.00000 0.00977 0.01376 1.93009 A8 1.86344 -0.00084 0.00000 -0.00751 -0.00804 1.85540 A9 2.09842 -0.00354 0.00000 -0.00408 -0.00829 2.09013 A10 1.88531 0.00043 0.00000 -0.02765 -0.02812 1.85719 A11 1.97291 -0.00373 0.00000 0.04400 0.03966 2.01257 A12 1.88796 0.00718 0.00000 -0.00876 -0.00657 1.88138 A13 1.95707 0.00044 0.00000 -0.02788 -0.02226 1.93481 A14 2.03177 -0.00170 0.00000 0.07732 0.07697 2.10874 A15 1.72715 -0.00281 0.00000 -0.05245 -0.05411 1.67304 A16 2.05839 0.00080 0.00000 0.01394 0.01145 2.06984 A17 2.18104 -0.00105 0.00000 -0.00850 -0.00746 2.17358 A18 2.03751 0.00021 0.00000 -0.01007 -0.00926 2.02825 A19 1.98815 -0.00143 0.00000 0.02814 0.03404 2.02220 A20 1.87770 -0.00163 0.00000 -0.00207 -0.00278 1.87491 A21 1.87764 0.00383 0.00000 -0.03734 -0.04703 1.83061 A22 1.81798 0.00065 0.00000 -0.02644 -0.02759 1.79039 A23 2.04740 -0.00307 0.00000 0.03297 0.03671 2.08411 A24 1.84162 0.00173 0.00000 0.00143 0.00321 1.84483 A25 1.88415 -0.00239 0.00000 -0.04212 -0.05357 1.83058 A26 1.85860 0.00301 0.00000 0.03198 0.03110 1.88969 A27 1.98547 -0.00098 0.00000 -0.02179 -0.01614 1.96933 A28 1.86352 0.00115 0.00000 -0.02610 -0.02280 1.84072 A29 1.83780 -0.00092 0.00000 -0.00915 -0.00950 1.82830 A30 1.79612 0.00098 0.00000 -0.01725 -0.01912 1.77700 A31 1.93283 -0.00284 0.00000 0.00152 0.00177 1.93460 A32 2.04172 0.00093 0.00000 0.02409 0.02618 2.06790 A33 2.03281 0.00180 0.00000 -0.00705 -0.00766 2.02515 A34 1.83258 -0.00117 0.00000 0.01279 0.01268 1.84525 A35 1.83418 0.00054 0.00000 -0.01222 -0.01216 1.82202 A36 1.98171 -0.00259 0.00000 0.02275 0.01953 2.00124 A37 2.03516 0.00050 0.00000 -0.01757 -0.01661 2.01855 A38 1.82003 0.00787 0.00000 0.01705 0.01932 1.83934 A39 2.09089 0.00090 0.00000 -0.03063 -0.03015 2.06074 A40 1.68399 -0.00307 0.00000 -0.00156 -0.00271 1.68128 A41 1.76771 -0.00266 0.00000 0.02571 0.02603 1.79374 A42 2.02017 -0.00019 0.00000 0.00074 0.00070 2.02087 A43 1.82985 0.00273 0.00000 0.01312 0.01310 1.84295 A44 1.97223 -0.00055 0.00000 0.00199 0.00241 1.97464 A45 1.93774 -0.00142 0.00000 -0.02402 -0.02352 1.91422 A46 1.86892 0.00288 0.00000 0.01682 0.01663 1.88556 A47 1.82597 -0.00403 0.00000 -0.01171 -0.01257 1.81340 A48 1.86678 0.00519 0.00000 0.00717 0.00254 1.86932 A49 1.79965 0.00929 0.00000 0.01932 0.01802 1.81767 A50 3.86962 -0.00337 0.00000 -0.06390 -0.06971 3.79991 A51 2.27111 -0.00192 0.00000 0.03702 0.03799 2.30910 D1 -3.02815 -0.00208 0.00000 0.00628 0.00411 -3.02404 D2 1.13373 0.00096 0.00000 0.01879 0.01385 1.14757 D3 -1.00535 0.00357 0.00000 0.02804 0.02798 -0.97737 D4 0.26576 -0.00553 0.00000 -0.07866 -0.07940 0.18636 D5 -1.85555 -0.00249 0.00000 -0.06615 -0.06966 -1.92521 D6 2.28857 0.00012 0.00000 -0.05690 -0.05553 2.23304 D7 -0.09110 -0.00046 0.00000 -0.01726 -0.01713 -0.10823 D8 2.92640 -0.00074 0.00000 -0.06360 -0.06198 2.86442 D9 2.88539 0.00333 0.00000 0.07600 0.07395 2.95934 D10 -0.38029 0.00305 0.00000 0.02966 0.02910 -0.35119 D11 2.58461 -0.00022 0.00000 -0.20696 -0.20669 2.37793 D12 0.57895 0.00082 0.00000 -0.18883 -0.18976 0.38919 D13 -1.39770 -0.00223 0.00000 -0.17152 -0.17036 -1.56806 D14 0.30142 0.00374 0.00000 -0.21226 -0.21227 0.08914 D15 -1.70425 0.00478 0.00000 -0.19413 -0.19534 -1.89959 D16 2.60229 0.00173 0.00000 -0.17682 -0.17595 2.42634 D17 -1.86939 0.00594 0.00000 -0.20744 -0.20690 -2.07629 D18 2.40813 0.00698 0.00000 -0.18931 -0.18997 2.21817 D19 0.43149 0.00393 0.00000 -0.17200 -0.17058 0.26091 D20 1.34501 -0.00679 0.00000 -0.06281 -0.06259 1.28242 D21 -2.39800 -0.00830 0.00000 -0.11190 -0.11302 -2.51103 D22 -0.46613 -0.00632 0.00000 -0.07813 -0.07719 -0.54332 D23 -2.69923 -0.00404 0.00000 -0.02658 -0.02580 -2.72503 D24 -0.15906 -0.00555 0.00000 -0.07566 -0.07623 -0.23529 D25 1.77281 -0.00357 0.00000 -0.04189 -0.04040 1.73242 D26 -0.50355 -0.00476 0.00000 -0.02313 -0.02057 -0.52412 D27 2.03662 -0.00627 0.00000 -0.07222 -0.07100 1.96562 D28 -2.31469 -0.00429 0.00000 -0.03845 -0.03517 -2.34986 D29 -2.97727 -0.00176 0.00000 0.13008 0.13104 -2.84622 D30 0.27815 -0.00141 0.00000 0.17266 0.17222 0.45037 D31 -0.80135 -0.00345 0.00000 0.10403 0.10810 -0.69325 D32 2.45407 -0.00310 0.00000 0.14660 0.14928 2.60334 D33 1.09274 -0.00461 0.00000 0.05814 0.05859 1.15134 D34 -1.93502 -0.00426 0.00000 0.10071 0.09977 -1.83525 D35 0.49677 0.00372 0.00000 -0.22306 -0.22209 0.27469 D36 2.49251 0.00539 0.00000 -0.25733 -0.25905 2.23346 D37 -1.77434 0.00563 0.00000 -0.26008 -0.26008 -2.03442 D38 2.63311 0.00181 0.00000 -0.24776 -0.24708 2.38602 D39 -1.65435 0.00348 0.00000 -0.28203 -0.28404 -1.93839 D40 0.36199 0.00373 0.00000 -0.28478 -0.28507 0.07692 D41 -1.49662 -0.00164 0.00000 -0.20086 -0.19836 -1.69498 D42 0.49911 0.00003 0.00000 -0.23513 -0.23532 0.26379 D43 2.51545 0.00027 0.00000 -0.23788 -0.23634 2.27911 D44 -0.70521 0.00420 0.00000 -0.06718 -0.06729 -0.77250 D45 -2.88961 0.00298 0.00000 -0.04877 -0.04738 -2.93699 D46 1.29313 0.00387 0.00000 -0.05135 -0.05200 1.24114 D47 -2.83056 -0.00083 0.00000 -0.07757 -0.07960 -2.91016 D48 1.26822 -0.00205 0.00000 -0.05916 -0.05969 1.20853 D49 -0.83222 -0.00116 0.00000 -0.06174 -0.06431 -0.89653 D50 1.35345 0.00131 0.00000 -0.04531 -0.04957 1.30388 D51 -0.83095 0.00009 0.00000 -0.02690 -0.02965 -0.86061 D52 -2.93139 0.00098 0.00000 -0.02948 -0.03428 -2.96567 D53 0.53514 0.00050 0.00000 0.23592 0.23027 0.76541 D54 -1.45733 -0.00240 0.00000 0.23185 0.22935 -1.22798 D55 2.80321 -0.00051 0.00000 0.26836 0.26452 3.06772 D56 0.81074 -0.00341 0.00000 0.26429 0.26359 1.07433 D57 -1.46565 -0.00018 0.00000 0.25444 0.25247 -1.21318 D58 2.82506 -0.00308 0.00000 0.25036 0.25155 3.07661 D59 -0.41821 0.00274 0.00000 0.09258 0.09223 -0.32598 D60 -2.93741 0.00451 0.00000 0.13763 0.13829 -2.79913 D61 1.47865 0.00936 0.00000 0.11704 0.11808 1.59673 D62 1.69951 0.00092 0.00000 0.07799 0.07672 1.77623 D63 -0.81969 0.00269 0.00000 0.12304 0.12278 -0.69692 D64 -2.68682 0.00753 0.00000 0.10245 0.10257 -2.58425 D65 -2.56338 0.00176 0.00000 0.06778 0.06612 -2.49727 D66 1.20060 0.00353 0.00000 0.11283 0.11217 1.31277 D67 -0.66652 0.00837 0.00000 0.09224 0.09196 -0.57456 D68 -1.70659 -0.00396 0.00000 -0.11798 -0.11740 -1.82400 D69 0.27132 -0.00306 0.00000 -0.11837 -0.11871 0.15261 D70 2.42472 -0.00131 0.00000 -0.12617 -0.12733 2.29739 D71 2.86443 -0.00587 0.00000 0.00509 0.00155 2.86598 D72 0.83384 -0.00406 0.00000 -0.02287 -0.02338 0.81046 D73 -1.29874 -0.00337 0.00000 0.00317 0.00249 -1.29625 D74 -1.81440 -0.00022 0.00000 0.09663 0.09711 -1.71729 D75 2.27519 -0.00094 0.00000 0.10148 0.10184 2.37703 D76 0.26491 -0.00143 0.00000 0.09948 0.09993 0.36484 D77 1.26782 0.00331 0.00000 -0.04402 -0.04385 1.22397 D78 -2.77054 0.00492 0.00000 -0.02832 -0.02772 -2.79826 D79 -0.71267 0.00266 0.00000 -0.05374 -0.05321 -0.76588 Item Value Threshold Converged? Maximum Force 0.009356 0.000450 NO RMS Force 0.003532 0.000300 NO Maximum Displacement 0.640179 0.001800 NO RMS Displacement 0.113822 0.001200 NO Predicted change in Energy= 1.194916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382229 0.898496 -0.138574 2 6 0 2.323704 1.179076 -1.639971 3 6 0 2.416103 -1.371033 -1.160564 4 6 0 2.505991 -0.434259 0.058482 5 1 0 2.266998 1.670306 0.595068 6 1 0 2.330305 2.178806 -2.087931 7 1 0 2.231555 -2.379865 -0.764121 8 1 0 2.811714 -0.889492 0.987854 9 6 0 0.945823 0.455714 -1.915604 10 1 0 0.249755 0.989266 -2.563384 11 1 0 0.389110 0.411365 -0.942569 12 6 0 1.316710 -0.977245 -2.241638 13 1 0 1.809803 -0.936839 -3.244425 14 1 0 0.535766 -1.732608 -2.346121 15 6 0 3.645458 -1.084680 -2.072486 16 6 0 3.680336 0.483999 -2.081479 17 6 0 5.641882 -0.294855 -1.173550 18 1 0 3.526841 -1.573837 -3.058880 19 1 0 4.229312 0.983935 -2.890230 20 1 0 6.288152 0.001569 -2.013756 21 1 0 6.153741 -0.500184 -0.228893 22 8 0 4.936669 -1.497908 -1.624342 23 8 0 4.600110 0.634813 -0.915989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528510 0.000000 3 C 2.489252 2.596425 0.000000 4 C 1.352917 2.349642 1.540033 0.000000 5 H 1.071074 2.289088 3.514858 2.185003 0.000000 6 H 2.332785 1.095524 3.669977 3.386158 2.731496 7 H 3.340908 3.666287 1.099530 2.130111 4.272299 8 H 2.156432 3.379732 2.236983 1.079090 2.646425 9 C 2.327478 1.580437 2.463496 2.668931 3.086132 10 H 3.230385 2.278154 3.497424 3.740482 3.809055 11 H 2.203685 2.195086 2.707981 2.489652 2.734177 12 C 3.012742 2.454742 1.591369 2.645709 3.994932 13 H 3.652730 2.704711 2.213278 3.412691 4.663469 14 H 3.899410 3.489022 2.252098 3.368918 4.819500 15 C 3.044463 2.656820 1.557214 2.502490 4.075039 16 C 2.373136 1.586982 2.426420 2.608010 3.250962 17 C 3.622237 3.660645 3.400585 3.372113 4.287156 18 H 3.993840 3.322555 2.208726 3.472566 5.046089 19 H 3.315211 2.287481 3.438800 3.698109 4.058212 20 H 4.424593 4.152479 4.195800 4.334611 5.075464 21 H 4.023527 4.413642 3.949219 3.659646 4.527330 22 O 3.804659 3.740865 2.566017 3.141885 4.700055 23 O 2.364932 2.449979 2.975420 2.545161 2.966303 6 7 8 9 10 6 H 0.000000 7 H 4.748021 0.000000 8 H 4.371117 2.372175 0.000000 9 C 2.217099 3.319568 3.704213 0.000000 10 H 2.443307 4.303013 4.764940 1.090324 0.000000 11 H 2.864252 3.349240 3.359727 1.121915 1.726392 12 C 3.318381 2.233236 3.559825 1.515661 2.260326 13 H 3.363873 2.900363 4.349511 2.109841 2.570496 14 H 4.311170 2.407772 4.123854 2.267652 2.745469 15 C 3.518551 2.321303 3.177878 3.112146 4.009118 16 C 2.166794 3.469311 3.473008 2.739685 3.500916 17 C 4.233395 4.018113 3.610416 4.813207 5.714510 18 H 4.056695 2.755606 4.166028 3.476753 4.189786 19 H 2.382777 4.452699 4.534186 3.465575 3.992960 20 H 4.517789 4.867114 4.678597 5.362496 6.143279 21 H 5.025105 4.382148 3.577874 5.557081 6.521147 22 O 4.530593 2.972453 3.421867 4.452901 5.388413 23 O 2.984859 3.836848 3.024315 3.792772 4.665312 11 12 13 14 15 11 H 0.000000 12 C 2.115717 0.000000 13 H 3.022344 1.118192 0.000000 14 H 2.566726 1.091496 1.750249 0.000000 15 C 3.757481 2.337354 2.182871 3.188240 0.000000 16 C 3.483469 2.783453 2.621091 3.856385 1.569092 17 C 5.305064 4.507059 4.402896 5.432723 2.327577 18 H 4.273775 2.430738 1.840764 3.078923 1.107392 19 H 4.343773 3.570735 3.109477 4.617136 2.299730 20 H 6.009498 5.072006 4.738223 6.017290 2.857834 21 H 5.879730 5.260761 5.306024 6.128880 3.167326 22 O 4.978999 3.708942 3.566056 4.465871 1.427871 23 O 4.217008 3.890603 3.959485 4.916183 2.281557 16 17 18 19 20 16 C 0.000000 17 C 2.297522 0.000000 18 H 2.283323 3.108643 0.000000 19 H 1.097902 2.564692 2.657839 0.000000 20 H 2.652928 1.100672 3.346495 2.443782 0.000000 21 H 3.243212 1.093863 4.007762 3.603991 1.858913 22 O 2.390670 1.465563 2.012779 2.874434 2.055864 23 O 1.492346 1.419827 3.259145 2.038873 2.110824 21 22 23 21 H 0.000000 22 O 2.103329 0.000000 23 O 2.043059 2.272342 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841788 -1.432166 0.742754 2 6 0 1.033660 -1.020532 -0.716727 3 6 0 0.535911 1.037852 0.785513 4 6 0 0.510454 -0.341060 1.470826 5 1 0 1.024362 -2.429812 1.087093 6 1 0 1.202565 -1.718438 -1.544116 7 1 0 0.544489 1.785339 1.591835 8 1 0 0.084048 -0.373076 2.461578 9 6 0 2.303824 -0.107336 -0.491924 10 1 0 3.109739 -0.226756 -1.216524 11 1 0 2.786762 -0.433612 0.466725 12 6 0 1.746015 1.275518 -0.220280 13 1 0 1.327127 1.625089 -1.196337 14 1 0 2.411661 2.078972 0.100254 15 6 0 -0.578981 1.049671 -0.301589 16 6 0 -0.380965 -0.351214 -0.980089 17 6 0 -2.488329 -0.261075 -0.069319 18 1 0 -0.473350 1.930188 -0.964800 19 1 0 -0.799056 -0.502813 -1.983885 20 1 0 -3.030601 -0.227515 -1.026551 21 1 0 -3.082211 -0.544920 0.804336 22 8 0 -1.942252 1.085496 0.121525 23 8 0 -1.338472 -1.093069 -0.108350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1675378 1.1763811 1.0245455 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5735804738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.003201 -0.003953 -0.006019 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.416903303142E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9989 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 -0.001823967 -0.005858992 -0.002442188 2 6 0.003030123 -0.008921799 0.005309746 3 6 -0.001727406 0.003968528 0.000857161 4 6 -0.001167280 -0.001019778 0.000217527 5 1 0.005871676 0.000946926 -0.000007995 6 1 -0.001989970 0.004921171 0.011121569 7 1 0.007420118 -0.004361807 -0.007582056 8 1 -0.007408843 -0.001102342 0.001947392 9 6 0.002661454 -0.000072190 0.002553667 10 1 0.006429030 -0.001929378 -0.008653939 11 1 -0.006745236 0.005476015 -0.003751197 12 6 0.006718328 -0.000681923 0.003819670 13 1 -0.007204122 -0.007282553 -0.003962110 14 1 -0.004623142 0.004395741 0.006555695 15 6 -0.005543713 0.002459902 -0.003675467 16 6 -0.002064748 0.005264908 0.005424120 17 6 0.001330652 -0.007017173 0.002595850 18 1 0.004083680 -0.000586602 -0.001342808 19 1 -0.008958880 -0.002614937 -0.007401081 20 1 0.001390478 0.001698633 0.001909760 21 1 -0.001270586 -0.001514131 0.000499493 22 8 0.002736117 0.000429493 0.008132847 23 8 0.008856237 0.013402290 -0.012125655 ------------------------------------------------------------------- Cartesian Forces: Max 0.013402290 RMS 0.005206597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375524 RMS 0.002509773 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00234 0.00614 0.00737 0.01223 0.01479 Eigenvalues --- 0.01656 0.02195 0.02440 0.02678 0.03210 Eigenvalues --- 0.03312 0.03424 0.03599 0.03759 0.04066 Eigenvalues --- 0.04285 0.04419 0.04779 0.05142 0.05509 Eigenvalues --- 0.05620 0.05758 0.06721 0.06863 0.07326 Eigenvalues --- 0.07607 0.07871 0.08268 0.08650 0.08924 Eigenvalues --- 0.09434 0.09583 0.09664 0.10045 0.11223 Eigenvalues --- 0.13755 0.15365 0.18233 0.19923 0.20961 Eigenvalues --- 0.22232 0.23387 0.24219 0.24373 0.25096 Eigenvalues --- 0.25165 0.25407 0.25662 0.25771 0.26113 Eigenvalues --- 0.26778 0.27237 0.27870 0.29243 0.29920 Eigenvalues --- 0.30217 0.30576 0.32418 0.34108 0.34260 Eigenvalues --- 0.41999 0.47425 0.64169 Eigenvectors required to have negative eigenvalues: D40 D39 D37 D56 D17 1 0.23589 0.22902 0.22749 -0.22309 0.22181 D36 D14 D58 D18 D15 1 0.22062 0.21581 -0.20823 0.20650 0.20049 RFO step: Lambda0=2.276414209D-02 Lambda=-1.66460761D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13332031 RMS(Int)= 0.01418442 Iteration 2 RMS(Cart)= 0.01617916 RMS(Int)= 0.00269872 Iteration 3 RMS(Cart)= 0.00021745 RMS(Int)= 0.00269178 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00269178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88847 -0.00142 0.00000 -0.00286 -0.00049 2.88798 R2 2.55664 -0.00060 0.00000 -0.00102 0.00077 2.55741 R3 2.02404 0.00005 0.00000 0.00055 0.00055 2.02459 R4 2.07024 -0.00007 0.00000 -0.00488 -0.00488 2.06536 R5 2.98659 -0.00021 0.00000 0.00141 0.00149 2.98808 R6 2.99896 -0.00163 0.00000 0.01470 0.01423 3.01319 R7 2.91024 -0.00008 0.00000 0.01478 0.01396 2.92420 R8 2.07781 0.00002 0.00000 -0.00703 -0.00703 2.07078 R9 3.00725 -0.00002 0.00000 0.01989 0.01883 3.02608 R10 2.94271 0.00093 0.00000 0.00205 0.00169 2.94439 R11 2.03918 0.00004 0.00000 0.00114 0.00114 2.04032 R12 2.06041 0.00009 0.00000 -0.00436 -0.00436 2.05606 R13 2.12011 -0.00012 0.00000 0.00982 0.00982 2.12993 R14 2.86418 0.00003 0.00000 -0.02896 -0.02907 2.83511 R15 2.11308 0.00011 0.00000 0.01106 0.01106 2.12414 R16 2.06263 -0.00036 0.00000 -0.00986 -0.00986 2.05276 R17 2.96515 0.00273 0.00000 0.02795 0.02356 2.98871 R18 2.09267 0.00102 0.00000 -0.00128 -0.00128 2.09139 R19 2.69829 0.00638 0.00000 0.01663 0.01761 2.71589 R20 2.07473 -0.00022 0.00000 -0.00283 -0.00283 2.07191 R21 2.82013 0.00056 0.00000 -0.02171 -0.02401 2.79612 R22 2.07997 -0.00018 0.00000 -0.00088 -0.00088 2.07908 R23 2.06710 0.00012 0.00000 0.00207 0.00207 2.06917 R24 2.76951 0.00058 0.00000 -0.02723 -0.02341 2.74610 R25 2.68308 0.00332 0.00000 0.01775 0.01894 2.70202 A1 1.90435 0.00053 0.00000 -0.01178 -0.01386 1.89049 A2 2.13698 -0.00046 0.00000 0.00847 0.00863 2.14561 A3 2.23945 -0.00005 0.00000 0.00742 0.00759 2.24704 A4 2.17600 -0.00136 0.00000 0.03157 0.03101 2.20701 A5 1.69177 0.00038 0.00000 0.00696 0.00630 1.69807 A6 1.73163 0.00109 0.00000 -0.04463 -0.04398 1.68765 A7 1.93009 0.00019 0.00000 0.00399 0.00621 1.93631 A8 1.85540 0.00013 0.00000 -0.01480 -0.01246 1.84294 A9 2.09013 -0.00056 0.00000 0.02024 0.01451 2.10464 A10 1.85719 0.00132 0.00000 0.00248 0.00430 1.86149 A11 2.01257 -0.00111 0.00000 0.03684 0.03274 2.04531 A12 1.88138 -0.00020 0.00000 -0.08717 -0.08756 1.79382 A13 1.93481 0.00016 0.00000 -0.00670 -0.00506 1.92974 A14 2.10874 -0.00161 0.00000 0.04415 0.04523 2.15397 A15 1.67304 0.00117 0.00000 0.01453 0.01337 1.68641 A16 2.06984 0.00054 0.00000 0.00814 0.00339 2.07322 A17 2.17358 -0.00025 0.00000 0.00169 0.00404 2.17762 A18 2.02825 -0.00021 0.00000 -0.00966 -0.00735 2.02090 A19 2.02220 -0.00098 0.00000 0.02474 0.03037 2.05256 A20 1.87491 0.00049 0.00000 0.02636 0.02496 1.89987 A21 1.83061 0.00180 0.00000 -0.05481 -0.06375 1.76685 A22 1.79039 0.00005 0.00000 -0.05065 -0.05146 1.73893 A23 2.08411 -0.00167 0.00000 0.06643 0.07032 2.15444 A24 1.84483 0.00055 0.00000 -0.01512 -0.01296 1.83187 A25 1.83058 -0.00001 0.00000 -0.04220 -0.05218 1.77840 A26 1.88969 0.00067 0.00000 0.00013 -0.00119 1.88850 A27 1.96933 0.00003 0.00000 0.02291 0.02774 1.99707 A28 1.84072 0.00081 0.00000 -0.01353 -0.01206 1.82865 A29 1.82830 0.00026 0.00000 -0.00618 -0.00684 1.82147 A30 1.77700 0.00051 0.00000 -0.00611 -0.01162 1.76538 A31 1.93460 -0.00048 0.00000 0.01750 0.01831 1.95291 A32 2.06790 -0.00159 0.00000 -0.01396 -0.00865 2.05925 A33 2.02515 -0.00012 0.00000 -0.00179 0.00061 2.02576 A34 1.84525 -0.00009 0.00000 -0.00258 -0.00488 1.84038 A35 1.82202 0.00163 0.00000 0.00500 0.00438 1.82640 A36 2.00124 -0.00040 0.00000 0.01735 0.01326 2.01451 A37 2.01855 0.00057 0.00000 -0.00729 -0.00470 2.01385 A38 1.83934 0.00060 0.00000 -0.05851 -0.05487 1.78447 A39 2.06074 -0.00099 0.00000 -0.02400 -0.02294 2.03779 A40 1.68128 0.00088 0.00000 0.05964 0.05567 1.73694 A41 1.79374 -0.00027 0.00000 0.02009 0.02069 1.81443 A42 2.02087 -0.00020 0.00000 0.00056 0.00031 2.02118 A43 1.84295 0.00095 0.00000 0.00327 0.00435 1.84730 A44 1.97464 -0.00129 0.00000 -0.02178 -0.01990 1.95474 A45 1.91422 0.00012 0.00000 0.00463 0.00549 1.91971 A46 1.88556 0.00094 0.00000 -0.01081 -0.01128 1.87428 A47 1.81340 -0.00055 0.00000 0.02880 0.02488 1.83828 A48 1.86932 0.00127 0.00000 0.03781 0.03244 1.90176 A49 1.81767 0.00408 0.00000 0.05826 0.04954 1.86721 A50 3.79991 0.00002 0.00000 -0.01930 -0.02444 3.77547 A51 2.30910 -0.00195 0.00000 0.02944 0.03046 2.33956 D1 -3.02404 -0.00181 0.00000 -0.03151 -0.03069 -3.05473 D2 1.14757 -0.00165 0.00000 -0.06056 -0.06334 1.08424 D3 -0.97737 -0.00143 0.00000 -0.07264 -0.06961 -1.04697 D4 0.18636 -0.00204 0.00000 -0.09030 -0.08959 0.09677 D5 -1.92521 -0.00188 0.00000 -0.11935 -0.12224 -2.04745 D6 2.23304 -0.00166 0.00000 -0.13143 -0.12851 2.10452 D7 -0.10823 0.00163 0.00000 0.06162 0.06207 -0.04616 D8 2.86442 0.00219 0.00000 0.06198 0.06192 2.92633 D9 2.95934 0.00186 0.00000 0.12484 0.12544 3.08478 D10 -0.35119 0.00242 0.00000 0.12520 0.12528 -0.22592 D11 2.37793 0.00341 0.00000 -0.18611 -0.18509 2.19284 D12 0.38919 0.00357 0.00000 -0.15459 -0.15490 0.23430 D13 -1.56806 0.00194 0.00000 -0.12398 -0.12164 -1.68970 D14 0.08914 0.00468 0.00000 -0.22937 -0.22906 -0.13991 D15 -1.89959 0.00484 0.00000 -0.19785 -0.19886 -2.09845 D16 2.42634 0.00321 0.00000 -0.16724 -0.16560 2.26074 D17 -2.07629 0.00478 0.00000 -0.22905 -0.22946 -2.30575 D18 2.21817 0.00494 0.00000 -0.19753 -0.19927 2.01890 D19 0.26091 0.00331 0.00000 -0.16691 -0.16601 0.09490 D20 1.28242 -0.00205 0.00000 -0.05026 -0.05270 1.22972 D21 -2.51103 -0.00358 0.00000 -0.07880 -0.08129 -2.59232 D22 -0.54332 -0.00325 0.00000 -0.09522 -0.09253 -0.63585 D23 -2.72503 -0.00297 0.00000 -0.04441 -0.04498 -2.77001 D24 -0.23529 -0.00450 0.00000 -0.07296 -0.07357 -0.30886 D25 1.73242 -0.00416 0.00000 -0.08937 -0.08480 1.64761 D26 -0.52412 -0.00302 0.00000 -0.03672 -0.03657 -0.56069 D27 1.96562 -0.00454 0.00000 -0.06526 -0.06516 1.90046 D28 -2.34986 -0.00421 0.00000 -0.08168 -0.07639 -2.42625 D29 -2.84622 -0.00313 0.00000 0.05764 0.05812 -2.78810 D30 0.45037 -0.00364 0.00000 0.05638 0.05727 0.50764 D31 -0.69325 -0.00266 0.00000 0.07533 0.07746 -0.61580 D32 2.60334 -0.00317 0.00000 0.07408 0.07661 2.67995 D33 1.15134 -0.00190 0.00000 0.05926 0.05580 1.20714 D34 -1.83525 -0.00240 0.00000 0.05801 0.05495 -1.78030 D35 0.27469 0.00278 0.00000 -0.21645 -0.21637 0.05831 D36 2.23346 0.00398 0.00000 -0.25138 -0.25360 1.97986 D37 -2.03442 0.00474 0.00000 -0.24589 -0.24683 -2.28125 D38 2.38602 0.00385 0.00000 -0.19157 -0.19018 2.19584 D39 -1.93839 0.00504 0.00000 -0.22650 -0.22741 -2.16580 D40 0.07692 0.00580 0.00000 -0.22101 -0.22064 -0.14372 D41 -1.69498 0.00271 0.00000 -0.13582 -0.13268 -1.82766 D42 0.26379 0.00391 0.00000 -0.17075 -0.16991 0.09389 D43 2.27911 0.00467 0.00000 -0.16526 -0.16314 2.11597 D44 -0.77250 -0.00043 0.00000 -0.14625 -0.14356 -0.91606 D45 -2.93699 -0.00035 0.00000 -0.14937 -0.14654 -3.08353 D46 1.24114 -0.00096 0.00000 -0.16053 -0.16161 1.07952 D47 -2.91016 -0.00087 0.00000 -0.10379 -0.10227 -3.01243 D48 1.20853 -0.00079 0.00000 -0.10692 -0.10525 1.10328 D49 -0.89653 -0.00140 0.00000 -0.11808 -0.12032 -1.01685 D50 1.30388 -0.00121 0.00000 -0.12562 -0.12785 1.17603 D51 -0.86061 -0.00113 0.00000 -0.12874 -0.13084 -0.99144 D52 -2.96567 -0.00174 0.00000 -0.13990 -0.14591 -3.11158 D53 0.76541 -0.00246 0.00000 0.20432 0.19899 0.96440 D54 -1.22798 -0.00354 0.00000 0.22764 0.22561 -1.00237 D55 3.06772 -0.00352 0.00000 0.24260 0.23904 -2.97642 D56 1.07433 -0.00460 0.00000 0.26592 0.26566 1.34000 D57 -1.21318 -0.00400 0.00000 0.20416 0.20170 -1.01149 D58 3.07661 -0.00508 0.00000 0.22748 0.22832 -2.97826 D59 -0.32598 0.00233 0.00000 0.15383 0.15505 -0.17092 D60 -2.79913 0.00328 0.00000 0.17602 0.17663 -2.62250 D61 1.59673 0.00336 0.00000 0.12387 0.12653 1.72325 D62 1.77623 0.00203 0.00000 0.17023 0.16991 1.94614 D63 -0.69692 0.00298 0.00000 0.19243 0.19149 -0.50543 D64 -2.58425 0.00306 0.00000 0.14027 0.14138 -2.44286 D65 -2.49727 0.00392 0.00000 0.17372 0.17238 -2.32488 D66 1.31277 0.00487 0.00000 0.19591 0.19396 1.50673 D67 -0.57456 0.00495 0.00000 0.14376 0.14386 -0.43070 D68 -1.82400 -0.00192 0.00000 -0.04833 -0.04419 -1.86819 D69 0.15261 -0.00220 0.00000 -0.06539 -0.06668 0.08593 D70 2.29739 -0.00157 0.00000 -0.06619 -0.06617 2.23121 D71 2.86598 -0.00464 0.00000 -0.14736 -0.15537 2.71061 D72 0.81046 -0.00470 0.00000 -0.17217 -0.17335 0.63711 D73 -1.29625 -0.00386 0.00000 -0.17172 -0.17503 -1.47128 D74 -1.71729 -0.00075 0.00000 -0.04375 -0.04208 -1.75938 D75 2.37703 -0.00119 0.00000 -0.04928 -0.04859 2.32844 D76 0.36484 -0.00204 0.00000 -0.05365 -0.05106 0.31378 D77 1.22397 0.00427 0.00000 0.15891 0.15846 1.38243 D78 -2.79826 0.00378 0.00000 0.13388 0.13511 -2.66314 D79 -0.76588 0.00406 0.00000 0.14845 0.14847 -0.61741 Item Value Threshold Converged? Maximum Force 0.006376 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.591986 0.001800 NO RMS Displacement 0.139035 0.001200 NO Predicted change in Energy= 1.011731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496686 0.887612 -0.180235 2 6 0 2.302126 1.152273 -1.672767 3 6 0 2.353096 -1.386044 -1.206286 4 6 0 2.549901 -0.451086 0.010937 5 1 0 2.562660 1.671898 0.546651 6 1 0 2.295737 2.128731 -2.163700 7 1 0 2.068115 -2.365867 -0.806875 8 1 0 2.866935 -0.930389 0.924992 9 6 0 0.900911 0.435087 -1.822792 10 1 0 0.082868 1.011264 -2.250118 11 1 0 0.478954 0.241566 -0.795716 12 6 0 1.316029 -0.913925 -2.331388 13 1 0 1.892168 -0.700543 -3.272669 14 1 0 0.594183 -1.671422 -2.623160 15 6 0 3.646399 -1.142661 -2.040449 16 6 0 3.638018 0.433993 -2.164632 17 6 0 5.600047 -0.243390 -1.086975 18 1 0 3.634981 -1.705602 -2.993228 19 1 0 4.097311 0.860734 -3.064103 20 1 0 6.345177 -0.080300 -1.879838 21 1 0 5.995615 -0.314562 -0.068450 22 8 0 4.909145 -1.472499 -1.438627 23 8 0 4.591008 0.769671 -1.083673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528251 0.000000 3 C 2.498581 2.581329 0.000000 4 C 1.353325 2.338165 1.547421 0.000000 5 H 1.071364 2.294276 3.530965 2.189569 0.000000 6 H 2.348380 1.092944 3.643292 3.383652 2.761511 7 H 3.340879 3.630680 1.095808 2.137129 4.287208 8 H 2.159569 3.377106 2.239195 1.079693 2.647192 9 C 2.334367 1.581223 2.409448 2.620502 3.147280 10 H 3.182173 2.297460 3.462746 3.651998 3.795751 11 H 2.206226 2.218684 2.515967 2.327934 2.861753 12 C 3.044165 2.382298 1.601331 2.687592 4.064932 13 H 3.528572 2.482071 2.225378 3.358112 4.545903 14 H 4.016971 3.434177 2.276566 3.500361 5.010030 15 C 2.983998 2.684955 1.558107 2.426679 3.973578 16 C 2.333717 1.594511 2.425281 2.588525 3.168573 17 C 3.425229 3.628680 3.444210 3.248375 3.944970 18 H 3.991666 3.418709 2.222276 3.431649 5.008804 19 H 3.298396 2.289869 3.397320 3.683914 4.006330 20 H 4.316988 4.231830 4.253863 4.256364 4.823431 21 H 3.701381 4.285709 3.963671 3.449331 4.013670 22 O 3.601893 3.706859 2.568043 2.951365 4.397108 23 O 2.283921 2.394243 3.109725 2.618117 2.754299 6 7 8 9 10 6 H 0.000000 7 H 4.700446 0.000000 8 H 4.384575 2.387064 0.000000 9 C 2.220403 3.199968 3.644186 0.000000 10 H 2.480523 4.174826 4.647835 1.088018 0.000000 11 H 2.955244 3.053566 3.168086 1.127112 1.692514 12 C 3.200891 2.235600 3.606881 1.500275 2.287716 13 H 3.065529 2.980671 4.315479 2.091504 2.692482 14 H 4.188981 2.440004 4.278308 2.274215 2.756340 15 C 3.541396 2.347108 3.073510 3.174014 4.169186 16 C 2.161910 3.485300 3.464373 2.758371 3.602727 17 C 4.207703 4.130122 3.462640 4.804544 5.776360 18 H 4.145335 2.769685 4.067345 3.664370 4.533330 19 H 2.379960 4.429860 4.542556 3.455286 4.098901 20 H 4.621511 4.966722 4.548394 5.468904 6.367507 21 H 4.903963 4.492035 3.339880 5.440193 6.440347 22 O 4.508270 3.044449 3.170362 4.455604 5.488220 23 O 2.877807 4.034006 3.146008 3.778235 4.662863 11 12 13 14 15 11 H 0.000000 12 C 2.096221 0.000000 13 H 3.003338 1.124046 0.000000 14 H 2.648085 1.086276 1.746206 0.000000 15 C 3.673983 2.359574 2.188872 3.152010 0.000000 16 C 3.448281 2.690041 2.358582 3.729337 1.581560 17 C 5.152243 4.511208 4.328350 5.427506 2.352561 18 H 4.310572 2.538173 2.031165 3.063425 1.106716 19 H 4.315258 3.379617 2.709933 4.344900 2.294511 20 H 5.974236 5.117730 4.706800 6.013164 2.904791 21 H 5.592114 5.232461 5.220563 6.127241 3.177003 22 O 4.793532 3.744264 3.614108 4.479017 1.437189 23 O 4.155815 3.888029 3.773190 4.929865 2.337674 16 17 18 19 20 16 C 0.000000 17 C 2.338750 0.000000 18 H 2.294439 3.103763 0.000000 19 H 1.096406 2.717782 2.608611 0.000000 20 H 2.770256 1.100204 3.350583 2.709415 0.000000 21 H 3.242311 1.094958 4.007731 3.736150 1.859624 22 O 2.403656 1.453173 2.023515 2.957232 2.048188 23 O 1.479642 1.429848 3.269153 2.043068 2.105573 21 22 23 21 H 0.000000 22 O 2.097289 0.000000 23 O 2.044299 2.292276 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645385 -1.389962 0.814550 2 6 0 1.017877 -1.064382 -0.631409 3 6 0 0.619453 1.106197 0.707660 4 6 0 0.414714 -0.226713 1.466570 5 1 0 0.600892 -2.391166 1.193275 6 1 0 1.189149 -1.784297 -1.435719 7 1 0 0.744752 1.884778 1.468519 8 1 0 -0.046580 -0.147223 2.439518 9 6 0 2.331894 -0.241859 -0.319829 10 1 0 3.251101 -0.555418 -0.810258 11 1 0 2.623327 -0.414435 0.755190 12 6 0 1.812259 1.165003 -0.359119 13 1 0 1.362312 1.275887 -1.383195 14 1 0 2.464477 2.027605 -0.256523 15 6 0 -0.546096 1.096611 -0.326313 16 6 0 -0.338127 -0.315027 -1.008484 17 6 0 -2.464354 -0.234379 -0.037708 18 1 0 -0.506676 1.973199 -1.000745 19 1 0 -0.651465 -0.408489 -2.054997 20 1 0 -3.102022 -0.144712 -0.929778 21 1 0 -2.965163 -0.577148 0.873683 22 8 0 -1.892762 1.084530 0.175541 23 8 0 -1.347505 -1.098468 -0.262350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1883555 1.1913387 1.0382839 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.6281309780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.023295 0.010644 0.017715 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.273157643971E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9993 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 -0.004851902 -0.005263805 0.000529828 2 6 0.002865719 -0.003620534 0.008886843 3 6 0.006580807 0.005763376 0.001375795 4 6 -0.005669301 -0.003163534 0.004783805 5 1 0.002944982 -0.000084582 -0.000543388 6 1 -0.001663631 0.006642949 0.011935441 7 1 0.008282239 -0.005825556 -0.007676005 8 1 -0.005989571 -0.000312894 0.001153539 9 6 0.000065020 0.004102228 0.004164964 10 1 0.006908902 -0.000392460 -0.013925476 11 1 -0.008114155 0.007526845 -0.002354661 12 6 0.011744032 -0.006090361 0.002685155 13 1 -0.010139654 -0.010197880 -0.006211114 14 1 -0.006145899 0.001446499 0.008326910 15 6 -0.002998336 0.005170816 -0.002471000 16 6 0.004321899 0.003811371 0.000983931 17 6 -0.004083017 -0.000807604 -0.001345325 18 1 0.003342413 0.000418552 0.000584438 19 1 -0.006694505 -0.002972499 -0.005146442 20 1 0.000890182 0.002123296 0.001164089 21 1 -0.001325607 -0.001547641 0.000385425 22 8 -0.004019002 -0.001630187 0.005092148 23 8 0.013748385 0.004903605 -0.012378900 ------------------------------------------------------------------- Cartesian Forces: Max 0.013925476 RMS 0.005700445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007949549 RMS 0.003082118 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00467 0.00584 0.00863 0.01240 0.01478 Eigenvalues --- 0.01655 0.02191 0.02443 0.02677 0.03186 Eigenvalues --- 0.03316 0.03413 0.03588 0.03746 0.04060 Eigenvalues --- 0.04290 0.04365 0.04768 0.05152 0.05487 Eigenvalues --- 0.05579 0.05754 0.06747 0.06951 0.07335 Eigenvalues --- 0.07525 0.07802 0.08256 0.08668 0.08951 Eigenvalues --- 0.09462 0.09594 0.09673 0.09989 0.11154 Eigenvalues --- 0.13806 0.15176 0.18376 0.19956 0.21427 Eigenvalues --- 0.22270 0.23247 0.24173 0.24546 0.25093 Eigenvalues --- 0.25204 0.25522 0.25620 0.25729 0.26564 Eigenvalues --- 0.26803 0.27292 0.27956 0.28920 0.29800 Eigenvalues --- 0.30186 0.30772 0.32240 0.33863 0.34468 Eigenvalues --- 0.42045 0.47473 0.63963 Eigenvectors required to have negative eigenvalues: D63 D66 D27 D24 D60 1 0.24429 0.23441 -0.23292 -0.22847 0.22155 D21 D68 D70 D28 D69 1 -0.20700 -0.20379 -0.19334 -0.19274 -0.19262 RFO step: Lambda0=1.327046361D-02 Lambda=-2.94463359D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13737227 RMS(Int)= 0.01935803 Iteration 2 RMS(Cart)= 0.02044662 RMS(Int)= 0.00344994 Iteration 3 RMS(Cart)= 0.00044830 RMS(Int)= 0.00343279 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00343279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88798 0.00171 0.00000 -0.00690 -0.00380 2.88417 R2 2.55741 0.00221 0.00000 -0.00273 -0.00039 2.55702 R3 2.02459 -0.00025 0.00000 -0.00217 -0.00217 2.02242 R4 2.06536 0.00058 0.00000 0.00183 0.00183 2.06719 R5 2.98808 0.00162 0.00000 0.00538 0.00619 2.99427 R6 3.01319 0.00679 0.00000 -0.01775 -0.01739 2.99580 R7 2.92420 0.00192 0.00000 0.00755 0.00664 2.93084 R8 2.07078 0.00026 0.00000 0.00282 0.00282 2.07360 R9 3.02608 -0.00019 0.00000 -0.02311 -0.02452 3.00156 R10 2.94439 -0.00005 0.00000 0.02262 0.02041 2.96481 R11 2.04032 -0.00064 0.00000 -0.00092 -0.00092 2.03941 R12 2.05606 0.00007 0.00000 0.00515 0.00515 2.06121 R13 2.12993 -0.00040 0.00000 -0.00674 -0.00674 2.12320 R14 2.83511 0.00683 0.00000 0.01694 0.01821 2.85332 R15 2.12414 -0.00193 0.00000 -0.00627 -0.00627 2.11787 R16 2.05276 0.00084 0.00000 0.00677 0.00677 2.05954 R17 2.98871 0.00345 0.00000 -0.00855 -0.01662 2.97210 R18 2.09139 -0.00075 0.00000 0.00060 0.00060 2.09199 R19 2.71589 -0.00121 0.00000 -0.00537 -0.00769 2.70821 R20 2.07191 0.00026 0.00000 0.00018 0.00018 2.07209 R21 2.79612 -0.00024 0.00000 0.03590 0.03549 2.83161 R22 2.07908 0.00008 0.00000 -0.00311 -0.00311 2.07598 R23 2.06917 -0.00002 0.00000 -0.00003 -0.00003 2.06914 R24 2.74610 -0.00052 0.00000 0.00728 0.01110 2.75720 R25 2.70202 -0.00417 0.00000 -0.00601 -0.00147 2.70055 A1 1.89049 0.00094 0.00000 -0.00390 -0.00503 1.88546 A2 2.14561 -0.00049 0.00000 0.00224 0.00263 2.14824 A3 2.24704 -0.00044 0.00000 0.00139 0.00181 2.24885 A4 2.20701 -0.00099 0.00000 0.00822 0.00768 2.21469 A5 1.69807 -0.00154 0.00000 -0.01383 -0.01537 1.68270 A6 1.68765 0.00447 0.00000 0.01018 0.01122 1.69887 A7 1.93631 0.00063 0.00000 -0.03333 -0.03077 1.90554 A8 1.84294 0.00014 0.00000 0.01513 0.01717 1.86011 A9 2.10464 -0.00295 0.00000 0.02173 0.01599 2.12063 A10 1.86149 -0.00012 0.00000 -0.01613 -0.01339 1.84810 A11 2.04531 -0.00077 0.00000 -0.04846 -0.05185 1.99346 A12 1.79382 0.00459 0.00000 0.08389 0.08120 1.87503 A13 1.92974 -0.00011 0.00000 0.02953 0.03136 1.96110 A14 2.15397 -0.00178 0.00000 -0.05448 -0.05156 2.10240 A15 1.68641 -0.00185 0.00000 0.00067 0.00008 1.68649 A16 2.07322 0.00046 0.00000 0.02047 0.01518 2.08841 A17 2.17762 -0.00036 0.00000 -0.00928 -0.00728 2.17034 A18 2.02090 -0.00008 0.00000 -0.00513 -0.00284 2.01807 A19 2.05256 -0.00118 0.00000 -0.04241 -0.03715 2.01541 A20 1.89987 -0.00059 0.00000 -0.01095 -0.01322 1.88665 A21 1.76685 0.00256 0.00000 0.08081 0.07410 1.84095 A22 1.73893 0.00074 0.00000 0.02433 0.02340 1.76233 A23 2.15444 -0.00185 0.00000 -0.05791 -0.05504 2.09940 A24 1.83187 0.00032 0.00000 0.00796 0.00918 1.84105 A25 1.77840 0.00045 0.00000 0.04288 0.03326 1.81166 A26 1.88850 0.00127 0.00000 0.00707 0.00583 1.89433 A27 1.99707 -0.00224 0.00000 -0.01670 -0.01202 1.98506 A28 1.82865 0.00113 0.00000 0.00498 0.00724 1.83590 A29 1.82147 0.00003 0.00000 0.00921 0.00868 1.83015 A30 1.76538 0.00229 0.00000 0.01647 0.00902 1.77440 A31 1.95291 -0.00121 0.00000 -0.02724 -0.02596 1.92695 A32 2.05925 -0.00096 0.00000 -0.00061 0.00659 2.06584 A33 2.02576 0.00094 0.00000 -0.00009 0.00318 2.02894 A34 1.84038 -0.00086 0.00000 -0.00810 -0.01256 1.82781 A35 1.82640 -0.00012 0.00000 0.01955 0.01993 1.84633 A36 2.01451 -0.00193 0.00000 -0.01909 -0.02614 1.98837 A37 2.01385 0.00016 0.00000 0.01923 0.02299 2.03684 A38 1.78447 0.00375 0.00000 0.04570 0.05148 1.83595 A39 2.03779 0.00053 0.00000 0.04386 0.04485 2.08264 A40 1.73694 -0.00018 0.00000 -0.04127 -0.04585 1.69109 A41 1.81443 -0.00172 0.00000 -0.06960 -0.06911 1.74532 A42 2.02118 0.00011 0.00000 0.00275 0.00272 2.02390 A43 1.84730 0.00159 0.00000 -0.01309 -0.01091 1.83639 A44 1.95474 -0.00100 0.00000 0.00391 0.00724 1.96198 A45 1.91971 -0.00136 0.00000 0.01081 0.01105 1.93076 A46 1.87428 -0.00012 0.00000 -0.00537 -0.00639 1.86789 A47 1.83828 0.00084 0.00000 0.00133 -0.00386 1.83442 A48 1.90176 0.00082 0.00000 0.01413 -0.00226 1.89950 A49 1.86721 0.00167 0.00000 0.01286 0.00721 1.87442 A50 3.77547 -0.00179 0.00000 0.02618 0.02125 3.79672 A51 2.33956 -0.00145 0.00000 -0.03265 -0.03253 2.30703 D1 -3.05473 -0.00074 0.00000 -0.02679 -0.02657 -3.08130 D2 1.08424 0.00048 0.00000 0.02778 0.02589 1.11013 D3 -1.04697 0.00285 0.00000 0.00610 0.01034 -1.03663 D4 0.09677 -0.00230 0.00000 -0.00038 -0.00090 0.09587 D5 -2.04745 -0.00107 0.00000 0.05419 0.05156 -1.99589 D6 2.10452 0.00130 0.00000 0.03251 0.03601 2.14053 D7 -0.04616 -0.00037 0.00000 -0.01126 -0.01113 -0.05728 D8 2.92633 -0.00019 0.00000 0.03290 0.03145 2.95778 D9 3.08478 0.00131 0.00000 -0.03968 -0.03874 3.04604 D10 -0.22592 0.00149 0.00000 0.00448 0.00384 -0.22208 D11 2.19284 0.00409 0.00000 0.12314 0.12401 2.31684 D12 0.23430 0.00425 0.00000 0.12466 0.12462 0.35892 D13 -1.68970 0.00297 0.00000 0.08419 0.08592 -1.60377 D14 -0.13991 0.00594 0.00000 0.14034 0.14000 0.00008 D15 -2.09845 0.00610 0.00000 0.14186 0.14061 -1.95785 D16 2.26074 0.00482 0.00000 0.10140 0.10191 2.36265 D17 -2.30575 0.00767 0.00000 0.13213 0.13163 -2.17412 D18 2.01890 0.00783 0.00000 0.13365 0.13224 2.15114 D19 0.09490 0.00655 0.00000 0.09319 0.09354 0.18845 D20 1.22972 -0.00357 0.00000 0.13025 0.12743 1.35715 D21 -2.59232 -0.00503 0.00000 0.20673 0.20368 -2.38864 D22 -0.63585 -0.00476 0.00000 0.15981 0.16278 -0.47306 D23 -2.77001 -0.00252 0.00000 0.15016 0.14878 -2.62123 D24 -0.30886 -0.00398 0.00000 0.22665 0.22502 -0.08384 D25 1.64761 -0.00370 0.00000 0.17972 0.18413 1.83174 D26 -0.56069 -0.00383 0.00000 0.13477 0.13446 -0.42623 D27 1.90046 -0.00528 0.00000 0.21126 0.21070 2.11116 D28 -2.42625 -0.00501 0.00000 0.16433 0.16981 -2.25644 D29 -2.78810 -0.00268 0.00000 -0.11991 -0.12191 -2.91001 D30 0.50764 -0.00281 0.00000 -0.15949 -0.16026 0.34739 D31 -0.61580 -0.00348 0.00000 -0.12860 -0.12689 -0.74268 D32 2.67995 -0.00361 0.00000 -0.16817 -0.16523 2.51472 D33 1.20714 -0.00324 0.00000 -0.09616 -0.10160 1.10554 D34 -1.78030 -0.00337 0.00000 -0.13573 -0.13995 -1.92025 D35 0.05831 0.00606 0.00000 0.21648 0.21401 0.27232 D36 1.97986 0.00795 0.00000 0.24275 0.23896 2.21881 D37 -2.28125 0.00751 0.00000 0.24913 0.24653 -2.03472 D38 2.19584 0.00521 0.00000 0.18212 0.18204 2.37788 D39 -2.16580 0.00710 0.00000 0.20839 0.20699 -1.95881 D40 -0.14372 0.00666 0.00000 0.21477 0.21456 0.07084 D41 -1.82766 0.00202 0.00000 0.13273 0.13619 -1.69146 D42 0.09389 0.00391 0.00000 0.15901 0.16115 0.25504 D43 2.11597 0.00347 0.00000 0.16538 0.16872 2.28469 D44 -0.91606 0.00294 0.00000 0.18878 0.19114 -0.72493 D45 -3.08353 0.00101 0.00000 0.19261 0.19503 -2.88850 D46 1.07952 0.00300 0.00000 0.18970 0.18491 1.26443 D47 -3.01243 0.00013 0.00000 0.17085 0.17275 -2.83968 D48 1.10328 -0.00179 0.00000 0.17467 0.17665 1.27993 D49 -1.01685 0.00019 0.00000 0.17176 0.16652 -0.85033 D50 1.17603 0.00273 0.00000 0.15985 0.15836 1.33439 D51 -0.99144 0.00081 0.00000 0.16368 0.16226 -0.82918 D52 -3.11158 0.00279 0.00000 0.16077 0.15214 -2.95944 D53 0.96440 -0.00388 0.00000 -0.16877 -0.17410 0.79030 D54 -1.00237 -0.00581 0.00000 -0.19419 -0.19610 -1.19848 D55 -2.97642 -0.00451 0.00000 -0.19601 -0.19986 3.10691 D56 1.34000 -0.00644 0.00000 -0.22143 -0.22186 1.11814 D57 -1.01149 -0.00430 0.00000 -0.18987 -0.19275 -1.20424 D58 -2.97826 -0.00624 0.00000 -0.21529 -0.21476 3.09017 D59 -0.17092 -0.00017 0.00000 -0.21030 -0.20863 -0.37956 D60 -2.62250 0.00147 0.00000 -0.27757 -0.27732 -2.89982 D61 1.72325 0.00341 0.00000 -0.18684 -0.18254 1.54072 D62 1.94614 0.00042 0.00000 -0.23250 -0.23271 1.71343 D63 -0.50543 0.00207 0.00000 -0.29978 -0.30140 -0.80683 D64 -2.44286 0.00401 0.00000 -0.20905 -0.20661 -2.64948 D65 -2.32488 0.00021 0.00000 -0.21383 -0.21484 -2.53972 D66 1.50673 0.00185 0.00000 -0.28110 -0.28353 1.22320 D67 -0.43070 0.00379 0.00000 -0.19037 -0.18874 -0.61945 D68 -1.86819 -0.00402 0.00000 0.24060 0.24798 -1.62021 D69 0.08593 -0.00225 0.00000 0.25522 0.25391 0.33983 D70 2.23121 -0.00165 0.00000 0.26089 0.26123 2.49245 D71 2.71061 -0.00409 0.00000 0.05187 0.04154 2.75215 D72 0.63711 -0.00313 0.00000 0.07211 0.07063 0.70774 D73 -1.47128 -0.00305 0.00000 0.06444 0.05870 -1.41258 D74 -1.75938 0.00034 0.00000 -0.21125 -0.20865 -1.96803 D75 2.32844 -0.00001 0.00000 -0.21269 -0.21156 2.11688 D76 0.31378 0.00034 0.00000 -0.21229 -0.20728 0.10650 D77 1.38243 0.00348 0.00000 0.06453 0.06367 1.44609 D78 -2.66314 0.00281 0.00000 0.06680 0.06750 -2.59565 D79 -0.61741 0.00160 0.00000 0.07735 0.07528 -0.54213 Item Value Threshold Converged? Maximum Force 0.007950 0.000450 NO RMS Force 0.003082 0.000300 NO Maximum Displacement 0.624684 0.001800 NO RMS Displacement 0.144601 0.001200 NO Predicted change in Energy=-9.192824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453912 0.937905 -0.196947 2 6 0 2.309884 1.177924 -1.697297 3 6 0 2.448607 -1.366219 -1.198997 4 6 0 2.562298 -0.395612 0.005324 5 1 0 2.429380 1.726743 0.525893 6 1 0 2.253582 2.145150 -2.205182 7 1 0 2.324756 -2.367395 -0.767283 8 1 0 2.837063 -0.848577 0.945547 9 6 0 0.928526 0.420255 -1.865899 10 1 0 0.167303 0.953939 -2.436378 11 1 0 0.437498 0.361127 -0.857061 12 6 0 1.289803 -1.001804 -2.222351 13 1 0 1.728806 -0.943987 -3.251894 14 1 0 0.511606 -1.761586 -2.292592 15 6 0 3.646295 -1.059160 -2.164779 16 6 0 3.678925 0.513088 -2.141054 17 6 0 5.603659 -0.340793 -1.076041 18 1 0 3.476721 -1.530530 -3.151985 19 1 0 4.265082 1.049554 -2.896659 20 1 0 6.423213 -0.026784 -1.736770 21 1 0 5.890951 -0.628004 -0.059249 22 8 0 4.963435 -1.456962 -1.763861 23 8 0 4.586766 0.656269 -0.957587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526239 0.000000 3 C 2.512593 2.596192 0.000000 4 C 1.353119 2.332091 1.550934 0.000000 5 H 1.070217 2.293046 3.541473 2.189304 0.000000 6 H 2.351719 1.093912 3.657889 3.381881 2.768527 7 H 3.356631 3.665302 1.097301 2.131027 4.294789 8 H 2.154904 3.371832 2.240072 1.079208 2.640944 9 C 2.319518 1.584499 2.438625 2.614637 3.111292 10 H 3.200607 2.277512 3.481176 3.676846 3.806477 11 H 2.198715 2.208842 2.673052 2.414775 2.782995 12 C 3.036426 2.463221 1.588356 2.636142 4.036886 13 H 3.660601 2.693868 2.216028 3.406596 4.679239 14 H 3.930844 3.496984 2.259255 3.369219 4.877515 15 C 3.046705 2.647467 1.568909 2.514895 4.059785 16 C 2.336810 1.585308 2.435765 2.584479 3.185424 17 C 3.511237 3.679867 3.319785 3.228349 4.113022 18 H 3.983913 3.288366 2.213183 3.477472 5.023300 19 H 3.252884 2.297335 3.466641 3.661897 3.942366 20 H 4.365436 4.286299 4.228567 4.251775 4.913777 21 H 3.779454 4.332277 3.700503 3.337381 4.227257 22 O 3.806352 3.740106 2.579082 3.165745 4.669089 23 O 2.281876 2.450202 2.953042 2.476312 2.828594 6 7 8 9 10 6 H 0.000000 7 H 4.736632 0.000000 8 H 4.385195 2.345859 0.000000 9 C 2.201396 3.305663 3.627213 0.000000 10 H 2.413502 4.297876 4.670556 1.090745 0.000000 11 H 2.880682 3.318831 3.235844 1.123548 1.708413 12 C 3.291274 2.247930 3.528890 1.509911 2.265115 13 H 3.303598 2.924815 4.342332 2.102995 2.589494 14 H 4.278400 2.445625 4.089850 2.261929 2.741039 15 C 3.494122 2.326142 3.220765 3.108741 4.028612 16 C 2.167796 3.466728 3.477063 2.765686 3.551486 17 C 4.321792 3.866995 3.463916 4.802076 5.751592 18 H 3.987873 2.777440 4.202855 3.457294 4.199634 19 H 2.392614 4.469301 4.517155 3.548392 4.124657 20 H 4.724672 4.818269 4.553091 5.514354 6.370846 21 H 5.052313 4.030452 3.222499 5.384096 6.396361 22 O 4.529159 2.963896 3.497497 4.451387 5.409954 23 O 3.035952 3.780932 2.991310 3.776698 4.669805 11 12 13 14 15 11 H 0.000000 12 C 2.109034 0.000000 13 H 3.017620 1.120726 0.000000 14 H 2.563621 1.089859 1.752229 0.000000 15 C 3.744826 2.357893 2.207226 3.214967 0.000000 16 C 3.489782 2.830090 2.675817 3.902437 1.572766 17 C 5.218224 4.512240 4.484714 5.424726 2.352164 18 H 4.252285 2.434416 1.846408 3.095779 1.107033 19 H 4.391389 3.676282 3.245473 4.728212 2.316295 20 H 6.062437 5.247699 5.017401 6.185917 2.993370 21 H 5.599557 5.097970 5.255119 5.933817 3.107673 22 O 4.961032 3.730007 3.597250 4.493454 1.433122 23 O 4.160966 3.901127 3.999074 4.922924 2.298803 16 17 18 19 20 16 C 0.000000 17 C 2.359654 0.000000 18 H 2.288940 3.201388 0.000000 19 H 1.096502 2.653206 2.709897 0.000000 20 H 2.825955 1.098559 3.598041 2.676075 0.000000 21 H 3.244852 1.094940 4.025926 3.675398 1.859797 22 O 2.381877 1.459047 2.035342 2.837878 2.043794 23 O 1.498423 1.429068 3.290847 2.004534 2.108607 21 22 23 21 H 0.000000 22 O 2.110252 0.000000 23 O 2.038937 2.292968 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770600 -1.473792 0.665199 2 6 0 1.047848 -0.990042 -0.755549 3 6 0 0.514347 1.022295 0.795608 4 6 0 0.459694 -0.395692 1.421485 5 1 0 0.858842 -2.498496 0.961106 6 1 0 1.275579 -1.609933 -1.627625 7 1 0 0.464785 1.724356 1.637466 8 1 0 0.060580 -0.448885 2.422768 9 6 0 2.315123 -0.108590 -0.398208 10 1 0 3.181292 -0.247809 -1.046355 11 1 0 2.723809 -0.467372 0.584956 12 6 0 1.779383 1.277442 -0.130382 13 1 0 1.423275 1.651846 -1.124885 14 1 0 2.444138 2.057526 0.240241 15 6 0 -0.559668 1.073447 -0.346912 16 6 0 -0.369125 -0.332456 -1.025676 17 6 0 -2.463150 -0.247511 0.058672 18 1 0 -0.393174 1.956137 -0.993951 19 1 0 -0.820642 -0.520658 -2.007016 20 1 0 -3.183260 -0.304551 -0.768988 21 1 0 -2.856125 -0.483484 1.053046 22 8 0 -1.944017 1.115547 0.021387 23 8 0 -1.324660 -1.085456 -0.150911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1714772 1.1893828 1.0251943 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.8611590604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.032836 -0.004075 -0.014106 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.354355667041E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 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 -0.005438938 -0.005661006 -0.000983232 2 6 0.003191631 -0.007113549 0.005166089 3 6 0.001812294 0.009793568 0.002098195 4 6 -0.002531211 -0.007560243 0.004236725 5 1 0.003646323 0.000365557 -0.000085814 6 1 -0.000430366 0.006902856 0.012171117 7 1 0.006002427 -0.004728637 -0.008953728 8 1 -0.005084634 -0.000475154 0.001149542 9 6 -0.000341988 0.003349555 0.001530704 10 1 0.006243964 -0.002091819 -0.010781731 11 1 -0.006367257 0.005811477 -0.002877096 12 6 0.010995259 -0.001389719 0.001055552 13 1 -0.006683341 -0.008167767 -0.002414963 14 1 -0.004145471 0.003290984 0.007080951 15 6 -0.003895717 0.008752495 0.003531725 16 6 0.004043582 -0.002504900 0.004852922 17 6 -0.005661780 -0.000683958 -0.003627937 18 1 0.007276794 -0.000712126 0.000050088 19 1 -0.010374793 -0.003368282 -0.010653502 20 1 0.000759360 0.001421393 0.001157688 21 1 -0.000993526 -0.001517589 -0.000143429 22 8 -0.004238180 -0.002237503 0.006263991 23 8 0.012215569 0.008524367 -0.009823857 ------------------------------------------------------------------- Cartesian Forces: Max 0.012215569 RMS 0.005589390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006852503 RMS 0.002664333 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00516 0.00576 0.00872 0.01231 0.01480 Eigenvalues --- 0.01659 0.02192 0.02447 0.02693 0.03207 Eigenvalues --- 0.03306 0.03409 0.03601 0.03756 0.04053 Eigenvalues --- 0.04301 0.04415 0.04776 0.05138 0.05481 Eigenvalues --- 0.05605 0.05757 0.06721 0.06949 0.07348 Eigenvalues --- 0.07609 0.07894 0.08274 0.08660 0.08967 Eigenvalues --- 0.09510 0.09624 0.09719 0.09987 0.11246 Eigenvalues --- 0.13789 0.15387 0.18241 0.20067 0.21809 Eigenvalues --- 0.22301 0.23400 0.24220 0.24764 0.25099 Eigenvalues --- 0.25195 0.25465 0.25670 0.25776 0.26511 Eigenvalues --- 0.26795 0.27299 0.28191 0.29460 0.29924 Eigenvalues --- 0.30151 0.31101 0.32462 0.34058 0.34206 Eigenvalues --- 0.42126 0.47477 0.64141 Eigenvectors required to have negative eigenvalues: D63 D66 D27 D24 D60 1 -0.24322 -0.24254 0.23216 0.22473 -0.21431 D68 D28 D21 D25 D69 1 0.21096 0.19961 0.19613 0.19218 0.18762 RFO step: Lambda0=2.385776526D-02 Lambda=-1.97626016D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12781825 RMS(Int)= 0.02197846 Iteration 2 RMS(Cart)= 0.02245207 RMS(Int)= 0.00369425 Iteration 3 RMS(Cart)= 0.00080338 RMS(Int)= 0.00365057 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00365057 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00365057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 0.00213 0.00000 0.00972 0.01160 2.89577 R2 2.55702 0.00275 0.00000 0.00966 0.01088 2.56790 R3 2.02242 0.00013 0.00000 -0.00167 -0.00167 2.02075 R4 2.06719 0.00047 0.00000 0.00129 0.00129 2.06848 R5 2.99427 -0.00107 0.00000 0.01195 0.01418 3.00845 R6 2.99580 0.00191 0.00000 -0.01984 -0.02035 2.97545 R7 2.93084 -0.00148 0.00000 -0.00645 -0.00722 2.92362 R8 2.07360 0.00011 0.00000 0.00377 0.00377 2.07737 R9 3.00156 -0.00182 0.00000 -0.01647 -0.01700 2.98456 R10 2.96481 -0.00160 0.00000 0.00949 0.00725 2.97206 R11 2.03941 -0.00009 0.00000 -0.00124 -0.00124 2.03817 R12 2.06121 0.00026 0.00000 0.00436 0.00436 2.06557 R13 2.12320 -0.00011 0.00000 -0.00689 -0.00689 2.11631 R14 2.85332 0.00155 0.00000 0.01089 0.01353 2.86685 R15 2.11787 -0.00082 0.00000 -0.00012 -0.00012 2.11774 R16 2.05954 0.00021 0.00000 0.00510 0.00510 2.06463 R17 2.97210 -0.00177 0.00000 -0.05016 -0.05990 2.91220 R18 2.09199 -0.00086 0.00000 0.00446 0.00446 2.09645 R19 2.70821 -0.00303 0.00000 -0.02504 -0.02722 2.68099 R20 2.07209 0.00015 0.00000 0.00389 0.00389 2.07598 R21 2.83161 -0.00153 0.00000 0.03505 0.03447 2.86608 R22 2.07598 0.00028 0.00000 -0.00162 -0.00162 2.07436 R23 2.06914 0.00000 0.00000 0.00163 0.00163 2.07076 R24 2.75720 -0.00226 0.00000 0.01153 0.01591 2.77311 R25 2.70055 -0.00363 0.00000 0.00414 0.00890 2.70945 A1 1.88546 0.00099 0.00000 -0.00229 -0.00352 1.88194 A2 2.14824 -0.00042 0.00000 0.00159 0.00116 2.14940 A3 2.24885 -0.00053 0.00000 -0.00153 -0.00167 2.24718 A4 2.21469 -0.00113 0.00000 0.01300 0.01199 2.22668 A5 1.68270 -0.00083 0.00000 -0.03080 -0.03063 1.65207 A6 1.69887 0.00334 0.00000 0.01276 0.01318 1.71205 A7 1.90554 0.00032 0.00000 -0.01849 -0.01673 1.88881 A8 1.86011 0.00010 0.00000 0.00873 0.01131 1.87141 A9 2.12063 -0.00208 0.00000 0.01992 0.01384 2.13447 A10 1.84810 0.00001 0.00000 -0.01124 -0.00987 1.83824 A11 1.99346 0.00011 0.00000 -0.03966 -0.04055 1.95291 A12 1.87503 0.00380 0.00000 0.08729 0.08448 1.95950 A13 1.96110 0.00006 0.00000 0.02823 0.02956 1.99066 A14 2.10240 -0.00195 0.00000 -0.04555 -0.04268 2.05972 A15 1.68649 -0.00198 0.00000 -0.02089 -0.02198 1.66451 A16 2.08841 -0.00180 0.00000 -0.00940 -0.01240 2.07600 A17 2.17034 0.00076 0.00000 0.00157 0.00282 2.17316 A18 2.01807 0.00102 0.00000 0.01034 0.01171 2.02978 A19 2.01541 -0.00067 0.00000 -0.02287 -0.02114 1.99427 A20 1.88665 0.00078 0.00000 -0.00437 -0.00442 1.88223 A21 1.84095 -0.00003 0.00000 0.02513 0.02126 1.86221 A22 1.76233 0.00042 0.00000 0.03191 0.03168 1.79401 A23 2.09940 -0.00089 0.00000 -0.03556 -0.03430 2.06510 A24 1.84105 0.00078 0.00000 0.01075 0.01168 1.85273 A25 1.81166 0.00107 0.00000 0.02459 0.01922 1.83088 A26 1.89433 0.00020 0.00000 -0.00289 -0.00284 1.89150 A27 1.98506 -0.00139 0.00000 -0.00476 -0.00223 1.98283 A28 1.83590 0.00129 0.00000 0.01604 0.01663 1.85253 A29 1.83015 0.00051 0.00000 0.00413 0.00350 1.83365 A30 1.77440 0.00163 0.00000 -0.01064 -0.01722 1.75718 A31 1.92695 -0.00051 0.00000 -0.02978 -0.03052 1.89644 A32 2.06584 -0.00028 0.00000 0.05767 0.06768 2.13352 A33 2.02894 -0.00013 0.00000 -0.00139 0.00269 2.03163 A34 1.82781 0.00076 0.00000 -0.00964 -0.01745 1.81037 A35 1.84633 -0.00131 0.00000 -0.00285 -0.00201 1.84433 A36 1.98837 -0.00059 0.00000 -0.02096 -0.02556 1.96281 A37 2.03684 -0.00062 0.00000 0.01478 0.01903 2.05587 A38 1.83595 0.00179 0.00000 0.06273 0.06706 1.90301 A39 2.08264 -0.00015 0.00000 0.03871 0.03826 2.12090 A40 1.69109 0.00079 0.00000 -0.04869 -0.05480 1.63629 A41 1.74532 -0.00029 0.00000 -0.06416 -0.06219 1.68312 A42 2.02390 0.00010 0.00000 0.00213 0.00216 2.02606 A43 1.83639 0.00078 0.00000 -0.00902 -0.00763 1.82876 A44 1.96198 -0.00074 0.00000 0.01328 0.01874 1.98072 A45 1.93076 -0.00135 0.00000 0.00166 0.00337 1.93412 A46 1.86789 -0.00024 0.00000 -0.01394 -0.01636 1.85153 A47 1.83442 0.00158 0.00000 0.00693 0.00018 1.83459 A48 1.89950 -0.00037 0.00000 -0.03581 -0.05373 1.84577 A49 1.87442 -0.00012 0.00000 -0.01707 -0.02250 1.85192 A50 3.79672 -0.00032 0.00000 0.01983 0.01699 3.81371 A51 2.30703 -0.00197 0.00000 -0.02859 -0.02779 2.27925 D1 -3.08130 -0.00068 0.00000 0.00356 0.00460 -3.07669 D2 1.11013 0.00028 0.00000 0.05025 0.04922 1.15935 D3 -1.03663 0.00189 0.00000 0.03390 0.03918 -0.99745 D4 0.09587 -0.00192 0.00000 0.06462 0.06458 0.16045 D5 -1.99589 -0.00096 0.00000 0.11131 0.10920 -1.88669 D6 2.14053 0.00065 0.00000 0.09497 0.09916 2.23969 D7 -0.05728 0.00060 0.00000 -0.02749 -0.02695 -0.08424 D8 2.95778 0.00044 0.00000 -0.00199 -0.00316 2.95462 D9 3.04604 0.00194 0.00000 -0.09310 -0.09129 2.95475 D10 -0.22208 0.00178 0.00000 -0.06761 -0.06749 -0.28957 D11 2.31684 0.00385 0.00000 0.09341 0.09431 2.41116 D12 0.35892 0.00319 0.00000 0.06932 0.06973 0.42864 D13 -1.60377 0.00198 0.00000 0.04723 0.04825 -1.55552 D14 0.00008 0.00548 0.00000 0.10489 0.10473 0.10481 D15 -1.95785 0.00483 0.00000 0.08080 0.08015 -1.87770 D16 2.36265 0.00361 0.00000 0.05870 0.05867 2.42132 D17 -2.17412 0.00679 0.00000 0.09364 0.09325 -2.08087 D18 2.15114 0.00613 0.00000 0.06955 0.06867 2.21981 D19 0.18845 0.00492 0.00000 0.04746 0.04719 0.23564 D20 1.35715 -0.00409 0.00000 0.11856 0.11535 1.47250 D21 -2.38864 -0.00621 0.00000 0.18158 0.17887 -2.20977 D22 -0.47306 -0.00573 0.00000 0.15029 0.15547 -0.31759 D23 -2.62123 -0.00361 0.00000 0.14374 0.14145 -2.47978 D24 -0.08384 -0.00572 0.00000 0.20677 0.20497 0.12113 D25 1.83174 -0.00524 0.00000 0.17548 0.18157 2.01331 D26 -0.42623 -0.00474 0.00000 0.14197 0.13994 -0.28629 D27 2.11116 -0.00685 0.00000 0.20499 0.20345 2.31462 D28 -2.25644 -0.00637 0.00000 0.17370 0.18006 -2.07638 D29 -2.91001 -0.00256 0.00000 -0.08825 -0.08982 -2.99983 D30 0.34739 -0.00242 0.00000 -0.11111 -0.11123 0.23616 D31 -0.74268 -0.00241 0.00000 -0.08631 -0.08515 -0.82784 D32 2.51472 -0.00226 0.00000 -0.10917 -0.10656 2.40816 D33 1.10554 -0.00259 0.00000 -0.08051 -0.08549 1.02005 D34 -1.92025 -0.00244 0.00000 -0.10337 -0.10690 -2.02714 D35 0.27232 0.00382 0.00000 0.15718 0.15642 0.42874 D36 2.21881 0.00584 0.00000 0.18535 0.18303 2.40185 D37 -2.03472 0.00578 0.00000 0.18577 0.18421 -1.85051 D38 2.37788 0.00396 0.00000 0.13439 0.13524 2.51311 D39 -1.95881 0.00598 0.00000 0.16256 0.16185 -1.79697 D40 0.07084 0.00593 0.00000 0.16298 0.16302 0.23386 D41 -1.69146 0.00051 0.00000 0.08122 0.08485 -1.60661 D42 0.25504 0.00254 0.00000 0.10939 0.11146 0.36650 D43 2.28469 0.00248 0.00000 0.10981 0.11264 2.39733 D44 -0.72493 -0.00033 0.00000 0.17051 0.17396 -0.55097 D45 -2.88850 -0.00087 0.00000 0.19327 0.19474 -2.69375 D46 1.26443 0.00159 0.00000 0.17829 0.17176 1.43618 D47 -2.83968 -0.00227 0.00000 0.14222 0.14588 -2.69380 D48 1.27993 -0.00281 0.00000 0.16498 0.16666 1.44660 D49 -0.85033 -0.00035 0.00000 0.15000 0.14368 -0.70665 D50 1.33439 0.00010 0.00000 0.14462 0.14462 1.47901 D51 -0.82918 -0.00045 0.00000 0.16738 0.16540 -0.66378 D52 -2.95944 0.00202 0.00000 0.15240 0.14241 -2.81703 D53 0.79030 -0.00170 0.00000 -0.12167 -0.12332 0.66698 D54 -1.19848 -0.00287 0.00000 -0.13470 -0.13506 -1.33354 D55 3.10691 -0.00353 0.00000 -0.16162 -0.16286 2.94405 D56 1.11814 -0.00470 0.00000 -0.17465 -0.17460 0.94354 D57 -1.20424 -0.00290 0.00000 -0.13215 -0.13296 -1.33720 D58 3.09017 -0.00407 0.00000 -0.14518 -0.14470 2.94547 D59 -0.37956 0.00140 0.00000 -0.20241 -0.19901 -0.57857 D60 -2.89982 0.00375 0.00000 -0.25753 -0.25685 3.12652 D61 1.54072 0.00366 0.00000 -0.16263 -0.15785 1.38287 D62 1.71343 0.00183 0.00000 -0.24712 -0.24648 1.46695 D63 -0.80683 0.00418 0.00000 -0.30223 -0.30432 -1.11115 D64 -2.64948 0.00409 0.00000 -0.20734 -0.20532 -2.85480 D65 -2.53972 0.00065 0.00000 -0.25794 -0.25930 -2.79903 D66 1.22320 0.00300 0.00000 -0.31306 -0.31714 0.90606 D67 -0.61945 0.00291 0.00000 -0.21816 -0.21814 -0.83759 D68 -1.62021 -0.00461 0.00000 0.27668 0.28151 -1.33871 D69 0.33983 -0.00220 0.00000 0.28594 0.28162 0.62145 D70 2.49245 -0.00262 0.00000 0.27799 0.27497 2.76741 D71 2.75215 -0.00295 0.00000 0.04845 0.03546 2.78761 D72 0.70774 -0.00310 0.00000 0.07155 0.06719 0.77493 D73 -1.41258 -0.00309 0.00000 0.06076 0.05265 -1.35992 D74 -1.96803 0.00037 0.00000 -0.24052 -0.23535 -2.20338 D75 2.11688 0.00055 0.00000 -0.23817 -0.23499 1.88189 D76 0.10650 0.00061 0.00000 -0.22642 -0.21755 -0.11106 D77 1.44609 0.00308 0.00000 0.08718 0.08804 1.53413 D78 -2.59565 0.00249 0.00000 0.08876 0.09155 -2.50410 D79 -0.54213 0.00161 0.00000 0.08754 0.08795 -0.45418 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 0.664757 0.001800 NO RMS Displacement 0.138689 0.001200 NO Predicted change in Energy= 1.007856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383378 0.996228 -0.208337 2 6 0 2.312834 1.198140 -1.725716 3 6 0 2.550617 -1.311410 -1.168513 4 6 0 2.568016 -0.329348 0.026813 5 1 0 2.211673 1.783261 0.494922 6 1 0 2.227102 2.143927 -2.270025 7 1 0 2.569031 -2.314993 -0.720252 8 1 0 2.818784 -0.750432 0.987582 9 6 0 0.947244 0.398422 -1.899171 10 1 0 0.238151 0.864536 -2.588147 11 1 0 0.402413 0.433551 -0.921366 12 6 0 1.318875 -1.055253 -2.123277 13 1 0 1.673361 -1.126252 -3.184024 14 1 0 0.533031 -1.809192 -2.035509 15 6 0 3.644770 -0.962088 -2.242916 16 6 0 3.708227 0.570832 -2.097919 17 6 0 5.588675 -0.461096 -1.117292 18 1 0 3.312547 -1.351189 -3.227287 19 1 0 4.397583 1.176755 -2.701639 20 1 0 6.476724 -0.047771 -1.612755 21 1 0 5.764096 -0.979778 -0.168095 22 8 0 4.996877 -1.369410 -2.106329 23 8 0 4.574059 0.517101 -0.853849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532378 0.000000 3 C 2.505015 2.581638 0.000000 4 C 1.358873 2.338737 1.547112 0.000000 5 H 1.069334 2.298658 3.529715 2.192993 0.000000 6 H 2.364781 1.094594 3.641064 3.392458 2.788413 7 H 3.355698 3.663154 1.099298 2.121532 4.289526 8 H 2.161162 3.378594 2.243960 1.078552 2.651584 9 C 2.297558 1.592003 2.455238 2.620299 3.041092 10 H 3.206687 2.271429 3.478161 3.700222 3.774143 11 H 2.179275 2.209363 2.778625 2.484129 2.664772 12 C 3.001456 2.494752 1.579361 2.590401 3.963485 13 H 3.723406 2.817514 2.205934 3.427088 4.721195 14 H 3.825274 3.508235 2.251693 3.253348 4.703896 15 C 3.092834 2.590007 1.572748 2.590643 4.133578 16 C 2.346637 1.574539 2.397225 2.573886 3.229935 17 C 3.636472 3.722147 3.155226 3.232757 4.363544 18 H 3.935452 3.123014 2.195602 3.491082 4.989142 19 H 3.210322 2.301969 3.457271 3.613878 3.919700 20 H 4.451719 4.347762 4.148307 4.247996 5.097611 21 H 3.916054 4.368148 3.381902 3.267412 4.549031 22 O 4.003623 3.733800 2.620506 3.395790 4.946029 23 O 2.333524 2.517360 2.745320 2.348670 3.000535 6 7 8 9 10 6 H 0.000000 7 H 4.732936 0.000000 8 H 4.397659 2.329576 0.000000 9 C 2.195986 3.373821 3.627102 0.000000 10 H 2.386204 4.362504 4.696129 1.093052 0.000000 11 H 2.841435 3.505593 3.299205 1.119901 1.729419 12 C 3.328838 2.262370 3.467000 1.517071 2.251591 13 H 3.440362 2.878455 4.342295 2.121962 2.525497 14 H 4.307206 2.476092 3.935063 2.250271 2.746122 15 C 3.414359 2.303491 3.341132 3.040690 3.880824 16 C 2.167483 3.394660 3.472342 2.773491 3.516819 17 C 4.406259 3.565505 3.490918 4.784662 5.705158 18 H 3.782906 2.786927 4.286004 3.227954 3.843156 19 H 2.415098 4.411554 4.451630 3.626927 4.172677 20 H 4.826472 4.605098 4.542687 5.554842 6.379929 21 H 5.165847 3.506582 3.172231 5.300767 6.308266 22 O 4.476828 2.951233 3.833993 4.423536 5.279029 23 O 3.187527 3.472570 2.842270 3.776318 4.682799 11 12 13 14 15 11 H 0.000000 12 C 2.121564 0.000000 13 H 3.027856 1.120662 0.000000 14 H 2.507643 1.092556 1.756657 0.000000 15 C 3.769242 2.330832 2.190682 3.231644 0.000000 16 C 3.511628 2.890293 2.863633 3.968662 1.541069 17 C 5.266508 4.426762 4.476997 5.312252 2.301476 18 H 4.119642 2.298074 1.655113 3.058727 1.109395 19 H 4.436565 3.846401 3.599711 4.928932 2.313397 20 H 6.132451 5.280062 5.167621 6.213599 3.041882 21 H 5.595764 4.856792 5.084427 5.615978 2.965930 22 O 5.075816 3.691433 3.502330 4.486017 1.418718 23 O 4.173030 3.831445 4.067478 4.810184 2.231835 16 17 18 19 20 16 C 0.000000 17 C 2.358514 0.000000 18 H 2.264111 3.228793 0.000000 19 H 1.098559 2.571267 2.800734 0.000000 20 H 2.877956 1.097703 3.783864 2.647255 0.000000 21 H 3.217951 1.095801 3.937854 3.596782 1.861053 22 O 2.329212 1.467464 2.023326 2.682630 2.044576 23 O 1.516662 1.433778 3.273397 1.969928 2.124889 21 22 23 21 H 0.000000 22 O 2.120658 0.000000 23 O 2.031525 2.303563 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957477 -1.526628 0.469414 2 6 0 1.087115 -0.846107 -0.897431 3 6 0 0.394516 0.876712 0.896184 4 6 0 0.534502 -0.592311 1.360864 5 1 0 1.256317 -2.537325 0.650142 6 1 0 1.349619 -1.311619 -1.852694 7 1 0 0.189394 1.452194 1.810078 8 1 0 0.197114 -0.811130 2.361644 9 6 0 2.289801 0.099620 -0.457410 10 1 0 3.081795 0.196168 -1.204530 11 1 0 2.816536 -0.391575 0.400177 12 6 0 1.667201 1.366121 0.099232 13 1 0 1.322589 1.959372 -0.786871 14 1 0 2.303672 2.048455 0.667566 15 6 0 -0.602123 1.027605 -0.311077 16 6 0 -0.392049 -0.321773 -1.025180 17 6 0 -2.442325 -0.278985 0.139778 18 1 0 -0.329472 1.937118 -0.884841 19 1 0 -0.951962 -0.584327 -1.933142 20 1 0 -3.233928 -0.470866 -0.596087 21 1 0 -2.722907 -0.400551 1.192049 22 8 0 -2.007338 1.096630 -0.128406 23 8 0 -1.273096 -1.085560 -0.055310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1775044 1.1890974 1.0288701 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.3351687857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998695 -0.044320 -0.005586 -0.024754 Ang= -5.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.246041640771E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9993 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 -0.003335572 -0.008700278 -0.002961690 2 6 0.000275417 -0.006393199 0.012507274 3 6 -0.002942438 0.000507127 0.003083253 4 6 0.000818002 0.001523348 0.001517196 5 1 0.005620961 0.001110230 0.000037639 6 1 -0.000211556 0.007224732 0.012775642 7 1 0.003323964 -0.004418933 -0.009680686 8 1 -0.005177554 -0.000523043 0.000776760 9 6 0.003411078 0.002154853 -0.003987717 10 1 0.005847522 -0.002885466 -0.007361794 11 1 -0.006207266 0.004909741 -0.003869302 12 6 0.002804137 -0.001724598 0.001721573 13 1 -0.007182288 -0.006980898 -0.001330073 14 1 -0.002771652 0.003717992 0.005968936 15 6 -0.009638453 0.001906664 -0.006649468 16 6 0.003911342 0.006943124 0.006763130 17 6 -0.000059168 -0.001643169 -0.002179885 18 1 0.009663945 -0.002506518 -0.004046715 19 1 -0.012769285 -0.000889688 -0.015831338 20 1 -0.000609285 0.001585132 0.001504903 21 1 0.000230446 -0.001208263 -0.000717851 22 8 0.001508852 -0.004131885 0.017878190 23 8 0.013488851 0.010422997 -0.005917975 ------------------------------------------------------------------- Cartesian Forces: Max 0.017878190 RMS 0.006086598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007995483 RMS 0.002944226 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00481 0.00569 0.00858 0.01222 0.01481 Eigenvalues --- 0.01664 0.02191 0.02463 0.02712 0.03213 Eigenvalues --- 0.03283 0.03392 0.03612 0.03755 0.04021 Eigenvalues --- 0.04296 0.04433 0.04769 0.05113 0.05449 Eigenvalues --- 0.05611 0.05755 0.06657 0.06946 0.07344 Eigenvalues --- 0.07632 0.07932 0.08253 0.08647 0.08979 Eigenvalues --- 0.09485 0.09631 0.09715 0.09956 0.11240 Eigenvalues --- 0.13547 0.15419 0.17952 0.20118 0.22013 Eigenvalues --- 0.22309 0.23504 0.24227 0.24902 0.25090 Eigenvalues --- 0.25151 0.25343 0.25665 0.25808 0.26339 Eigenvalues --- 0.26764 0.27283 0.28261 0.29619 0.29863 Eigenvalues --- 0.30077 0.31368 0.32601 0.33850 0.34171 Eigenvalues --- 0.42151 0.47467 0.64143 Eigenvectors required to have negative eigenvalues: D75 D74 D76 D70 D68 1 -0.22408 -0.21729 -0.21113 0.19376 0.18569 D40 D69 D37 D77 D79 1 0.18277 0.18259 0.17308 0.17264 0.16863 RFO step: Lambda0=5.576066507D-03 Lambda=-3.05255345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.14261711 RMS(Int)= 0.04195002 Iteration 2 RMS(Cart)= 0.04995923 RMS(Int)= 0.00616621 Iteration 3 RMS(Cart)= 0.00352435 RMS(Int)= 0.00557428 Iteration 4 RMS(Cart)= 0.00001067 RMS(Int)= 0.00557427 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00557427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89577 -0.00261 0.00000 -0.00394 -0.00132 2.89445 R2 2.56790 -0.00173 0.00000 -0.00756 -0.00532 2.56258 R3 2.02075 -0.00006 0.00000 0.00127 0.00127 2.02202 R4 2.06848 -0.00009 0.00000 0.00024 0.00024 2.06872 R5 3.00845 0.00103 0.00000 -0.01021 -0.00807 3.00038 R6 2.97545 0.00127 0.00000 0.01883 0.01828 2.99373 R7 2.92362 0.00199 0.00000 -0.00647 -0.00703 2.91659 R8 2.07737 0.00014 0.00000 0.00096 0.00096 2.07833 R9 2.98456 0.00225 0.00000 0.02262 0.02212 3.00668 R10 2.97206 0.00293 0.00000 -0.02785 -0.03076 2.94131 R11 2.03817 -0.00031 0.00000 0.00027 0.00027 2.03844 R12 2.06557 -0.00038 0.00000 -0.00511 -0.00511 2.06046 R13 2.11631 -0.00020 0.00000 0.00019 0.00019 2.11650 R14 2.86685 0.00233 0.00000 -0.00578 -0.00258 2.86427 R15 2.11774 -0.00057 0.00000 -0.00071 -0.00071 2.11703 R16 2.06463 -0.00009 0.00000 -0.00241 -0.00241 2.06222 R17 2.91220 0.00707 0.00000 0.04942 0.03732 2.94952 R18 2.09645 0.00158 0.00000 -0.00276 -0.00276 2.09370 R19 2.68099 0.00515 0.00000 0.01774 0.01429 2.69528 R20 2.07598 0.00020 0.00000 0.00190 0.00190 2.07787 R21 2.86608 0.00329 0.00000 -0.04839 -0.04825 2.81783 R22 2.07436 -0.00058 0.00000 0.00522 0.00522 2.07957 R23 2.07076 -0.00001 0.00000 -0.00356 -0.00356 2.06720 R24 2.77311 -0.00011 0.00000 0.00120 0.00604 2.77915 R25 2.70945 0.00050 0.00000 -0.02036 -0.01460 2.69484 A1 1.88194 0.00113 0.00000 0.01071 0.00989 1.89182 A2 2.14940 -0.00057 0.00000 -0.00783 -0.00747 2.14192 A3 2.24718 -0.00052 0.00000 -0.00174 -0.00122 2.24596 A4 2.22668 -0.00160 0.00000 -0.03262 -0.03310 2.19358 A5 1.65207 0.00076 0.00000 0.01536 0.01467 1.66674 A6 1.71205 0.00089 0.00000 0.01243 0.01349 1.72553 A7 1.88881 0.00087 0.00000 0.03364 0.03671 1.92552 A8 1.87141 -0.00011 0.00000 -0.01929 -0.01682 1.85459 A9 2.13447 -0.00116 0.00000 -0.01471 -0.02184 2.11263 A10 1.83824 0.00240 0.00000 -0.00743 -0.00521 1.83303 A11 1.95291 -0.00132 0.00000 0.05745 0.05465 2.00757 A12 1.95950 -0.00178 0.00000 -0.05234 -0.05567 1.90383 A13 1.99066 -0.00087 0.00000 -0.03874 -0.03565 1.95501 A14 2.05972 -0.00126 0.00000 0.05277 0.05589 2.11562 A15 1.66451 0.00245 0.00000 -0.00895 -0.00976 1.65474 A16 2.07600 0.00172 0.00000 -0.00340 -0.00749 2.06852 A17 2.17316 -0.00101 0.00000 0.00147 0.00228 2.17544 A18 2.02978 -0.00065 0.00000 -0.00333 -0.00200 2.02777 A19 1.99427 -0.00097 0.00000 0.02755 0.03074 2.02501 A20 1.88223 -0.00081 0.00000 0.00343 0.00192 1.88415 A21 1.86221 0.00373 0.00000 -0.05943 -0.06353 1.79869 A22 1.79401 0.00039 0.00000 0.00384 0.00310 1.79711 A23 2.06510 -0.00198 0.00000 0.02651 0.02867 2.09376 A24 1.85273 -0.00056 0.00000 -0.00091 -0.00105 1.85168 A25 1.83088 -0.00135 0.00000 -0.00004 -0.00781 1.82307 A26 1.89150 0.00072 0.00000 0.01021 0.00998 1.90148 A27 1.98283 -0.00020 0.00000 -0.00906 -0.00533 1.97750 A28 1.85253 0.00093 0.00000 -0.02086 -0.01880 1.83373 A29 1.83365 0.00013 0.00000 -0.01824 -0.01893 1.81472 A30 1.75718 0.00070 0.00000 0.00747 0.00189 1.75907 A31 1.89644 -0.00008 0.00000 0.02267 0.02221 1.91864 A32 2.13352 -0.00210 0.00000 -0.04421 -0.03268 2.10084 A33 2.03163 0.00067 0.00000 -0.03074 -0.02617 2.00546 A34 1.81037 -0.00040 0.00000 0.04895 0.03767 1.84804 A35 1.84433 0.00118 0.00000 -0.00803 -0.00607 1.83826 A36 1.96281 -0.00025 0.00000 0.04970 0.04349 2.00630 A37 2.05587 -0.00036 0.00000 -0.02404 -0.02056 2.03532 A38 1.90301 0.00039 0.00000 -0.05030 -0.04187 1.86115 A39 2.12090 -0.00033 0.00000 -0.07384 -0.07409 2.04681 A40 1.63629 0.00066 0.00000 0.04735 0.03823 1.67452 A41 1.68312 0.00063 0.00000 0.07919 0.08224 1.76536 A42 2.02606 -0.00007 0.00000 -0.00345 -0.00360 2.02246 A43 1.82876 0.00114 0.00000 0.00713 0.01100 1.83976 A44 1.98072 -0.00126 0.00000 -0.01920 -0.01215 1.96857 A45 1.93412 -0.00065 0.00000 -0.01920 -0.01418 1.91995 A46 1.85153 0.00048 0.00000 0.02941 0.03076 1.88228 A47 1.83459 0.00037 0.00000 0.00417 -0.01490 1.81969 A48 1.84577 0.00262 0.00000 0.05826 0.02013 1.86590 A49 1.85192 0.00291 0.00000 -0.00996 -0.02407 1.82785 A50 3.81371 -0.00156 0.00000 -0.00909 -0.01314 3.80057 A51 2.27925 -0.00123 0.00000 0.04062 0.04095 2.32020 D1 -3.07669 -0.00129 0.00000 0.04769 0.04876 -3.02794 D2 1.15935 -0.00239 0.00000 0.00416 0.00300 1.16235 D3 -0.99745 -0.00153 0.00000 0.01344 0.01933 -0.97813 D4 0.16045 -0.00164 0.00000 0.03604 0.03564 0.19609 D5 -1.88669 -0.00274 0.00000 -0.00749 -0.01012 -1.89681 D6 2.23969 -0.00188 0.00000 0.00180 0.00620 2.24589 D7 -0.08424 0.00089 0.00000 -0.01909 -0.01897 -0.10320 D8 2.95462 0.00161 0.00000 -0.08275 -0.08487 2.86976 D9 2.95475 0.00127 0.00000 -0.00696 -0.00522 2.94954 D10 -0.28957 0.00199 0.00000 -0.07061 -0.07111 -0.36069 D11 2.41116 0.00317 0.00000 -0.07634 -0.07528 2.33587 D12 0.42864 0.00374 0.00000 -0.09832 -0.09779 0.33086 D13 -1.55552 0.00297 0.00000 -0.07018 -0.06804 -1.62356 D14 0.10481 0.00422 0.00000 -0.06118 -0.06129 0.04353 D15 -1.87770 0.00479 0.00000 -0.08316 -0.08379 -1.96149 D16 2.42132 0.00402 0.00000 -0.05502 -0.05404 2.36728 D17 -2.08087 0.00448 0.00000 -0.05445 -0.05467 -2.13554 D18 2.21981 0.00505 0.00000 -0.07644 -0.07718 2.14263 D19 0.23564 0.00428 0.00000 -0.04829 -0.04743 0.18821 D20 1.47250 -0.00326 0.00000 -0.14003 -0.14385 1.32865 D21 -2.20977 -0.00497 0.00000 -0.24491 -0.24920 -2.45897 D22 -0.31759 -0.00412 0.00000 -0.19242 -0.18573 -0.50332 D23 -2.47978 -0.00466 0.00000 -0.18022 -0.18254 -2.66232 D24 0.12113 -0.00637 0.00000 -0.28510 -0.28790 -0.16676 D25 2.01331 -0.00552 0.00000 -0.23261 -0.22442 1.78889 D26 -0.28629 -0.00448 0.00000 -0.16309 -0.16442 -0.45071 D27 2.31462 -0.00618 0.00000 -0.26797 -0.26977 2.04485 D28 -2.07638 -0.00533 0.00000 -0.21548 -0.20630 -2.28268 D29 -2.99983 -0.00155 0.00000 0.15267 0.14986 -2.84997 D30 0.23616 -0.00218 0.00000 0.21088 0.20995 0.44610 D31 -0.82784 -0.00181 0.00000 0.13464 0.13536 -0.69247 D32 2.40816 -0.00243 0.00000 0.19285 0.19544 2.60360 D33 1.02005 -0.00052 0.00000 0.12691 0.12068 1.14073 D34 -2.02714 -0.00115 0.00000 0.18512 0.18076 -1.84638 D35 0.42874 0.00215 0.00000 -0.18830 -0.19032 0.23842 D36 2.40185 0.00287 0.00000 -0.20767 -0.21117 2.19068 D37 -1.85051 0.00338 0.00000 -0.22892 -0.23127 -2.08177 D38 2.51311 0.00369 0.00000 -0.18318 -0.18336 2.32975 D39 -1.79697 0.00442 0.00000 -0.20254 -0.20422 -2.00119 D40 0.23386 0.00492 0.00000 -0.22380 -0.22431 0.00955 D41 -1.60661 0.00333 0.00000 -0.14282 -0.13875 -1.74535 D42 0.36650 0.00406 0.00000 -0.16218 -0.15960 0.20690 D43 2.39733 0.00456 0.00000 -0.18344 -0.17970 2.21764 D44 -0.55097 -0.00091 0.00000 -0.19353 -0.18889 -0.73986 D45 -2.69375 -0.00201 0.00000 -0.17228 -0.16970 -2.86346 D46 1.43618 -0.00190 0.00000 -0.14665 -0.15567 1.28051 D47 -2.69380 -0.00164 0.00000 -0.17996 -0.17589 -2.86969 D48 1.44660 -0.00274 0.00000 -0.15871 -0.15670 1.28989 D49 -0.70665 -0.00263 0.00000 -0.13307 -0.14267 -0.84932 D50 1.47901 -0.00171 0.00000 -0.14959 -0.14935 1.32966 D51 -0.66378 -0.00281 0.00000 -0.12834 -0.13016 -0.79394 D52 -2.81703 -0.00270 0.00000 -0.10270 -0.11613 -2.93316 D53 0.66698 -0.00349 0.00000 0.15503 0.15097 0.81794 D54 -1.33354 -0.00410 0.00000 0.15243 0.15096 -1.18258 D55 2.94405 -0.00297 0.00000 0.15951 0.15701 3.10106 D56 0.94354 -0.00358 0.00000 0.15692 0.15700 1.10054 D57 -1.33720 -0.00401 0.00000 0.17875 0.17692 -1.16028 D58 2.94547 -0.00462 0.00000 0.17616 0.17691 3.12238 D59 -0.57857 0.00401 0.00000 0.20084 0.20306 -0.37551 D60 3.12652 0.00580 0.00000 0.29061 0.29003 -2.86664 D61 1.38287 0.00469 0.00000 0.17951 0.18703 1.56990 D62 1.46695 0.00469 0.00000 0.21881 0.21881 1.68576 D63 -1.11115 0.00648 0.00000 0.30858 0.30577 -0.80537 D64 -2.85480 0.00537 0.00000 0.19748 0.20277 -2.65202 D65 -2.79903 0.00621 0.00000 0.22600 0.22251 -2.57651 D66 0.90606 0.00800 0.00000 0.31577 0.30948 1.21554 D67 -0.83759 0.00689 0.00000 0.20467 0.20648 -0.63111 D68 -1.33871 -0.00423 0.00000 -0.40012 -0.39081 -1.72952 D69 0.62145 -0.00474 0.00000 -0.37529 -0.37705 0.24440 D70 2.76741 -0.00361 0.00000 -0.39005 -0.39132 2.37609 D71 2.78761 -0.00392 0.00000 0.10205 0.08554 2.87315 D72 0.77493 -0.00402 0.00000 0.04050 0.03384 0.80878 D73 -1.35992 -0.00389 0.00000 0.09554 0.08571 -1.27421 D74 -2.20338 0.00195 0.00000 0.39221 0.39810 -1.80529 D75 1.88189 0.00167 0.00000 0.40328 0.40383 2.28572 D76 -0.11106 0.00122 0.00000 0.37567 0.38253 0.27147 D77 1.53413 0.00239 0.00000 -0.25517 -0.25635 1.27777 D78 -2.50410 0.00178 0.00000 -0.25029 -0.24556 -2.74966 D79 -0.45418 0.00143 0.00000 -0.25679 -0.25494 -0.70912 Item Value Threshold Converged? Maximum Force 0.007995 0.000450 NO RMS Force 0.002944 0.000300 NO Maximum Displacement 0.742335 0.001800 NO RMS Displacement 0.170606 0.001200 NO Predicted change in Energy=-7.631551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376363 0.933471 -0.158015 2 6 0 2.319858 1.174223 -1.669599 3 6 0 2.430079 -1.353096 -1.152051 4 6 0 2.507203 -0.398785 0.058484 5 1 0 2.243717 1.717523 0.557935 6 1 0 2.317682 2.152587 -2.160732 7 1 0 2.253037 -2.348631 -0.719456 8 1 0 2.809338 -0.841119 0.994775 9 6 0 0.926751 0.444495 -1.887874 10 1 0 0.201761 0.973004 -2.507491 11 1 0 0.410852 0.381455 -0.895764 12 6 0 1.333862 -0.972281 -2.240529 13 1 0 1.828587 -0.892232 -3.242465 14 1 0 0.577813 -1.746582 -2.381016 15 6 0 3.643376 -1.085030 -2.089420 16 6 0 3.681271 0.475297 -2.079218 17 6 0 5.641884 -0.333677 -1.162775 18 1 0 3.461186 -1.540818 -3.082690 19 1 0 4.272638 0.970082 -2.863125 20 1 0 6.327644 0.001485 -1.955503 21 1 0 6.106331 -0.586951 -0.205282 22 8 0 4.952203 -1.509769 -1.714127 23 8 0 4.594635 0.599891 -0.907164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531679 0.000000 3 C 2.493869 2.582121 0.000000 4 C 1.356059 2.344297 1.543391 0.000000 5 H 1.070008 2.294097 3.519586 2.190350 0.000000 6 H 2.345328 1.094719 3.649641 3.386788 2.754251 7 H 3.332059 3.649348 1.099806 2.114637 4.262091 8 H 2.159991 3.376402 2.239380 1.078696 2.656578 9 C 2.309304 1.587732 2.456168 2.645233 3.055648 10 H 3.201639 2.286675 3.494762 3.712290 3.757756 11 H 2.170767 2.207171 2.674253 2.431883 2.694015 12 C 3.009246 2.430150 1.591068 2.644067 3.986764 13 H 3.625891 2.643009 2.223515 3.405918 4.628844 14 H 3.919081 3.474470 2.257449 3.389729 4.838667 15 C 3.067571 2.651825 1.556473 2.524938 4.101443 16 C 2.367220 1.584213 2.401695 2.590796 3.250271 17 C 3.644014 3.683272 3.369721 3.364809 4.326177 18 H 3.981541 3.266635 2.196767 3.475817 5.035193 19 H 3.303758 2.297722 3.423441 3.677820 4.047078 20 H 4.439840 4.185619 4.203740 4.337296 5.093193 21 H 4.028223 4.425307 3.872748 3.613683 4.562115 22 O 3.876320 3.759660 2.588742 3.217836 4.786813 23 O 2.365001 2.466936 2.925650 2.507429 2.987044 6 7 8 9 10 6 H 0.000000 7 H 4.726776 0.000000 8 H 4.377354 2.349606 0.000000 9 C 2.219621 3.305417 3.675133 0.000000 10 H 2.447198 4.293956 4.728252 1.090348 0.000000 11 H 2.893622 3.298196 3.289614 1.120004 1.729541 12 C 3.277052 2.247862 3.558290 1.515704 2.266507 13 H 3.268071 2.943948 4.349562 2.105959 2.581832 14 H 4.275417 2.435080 4.146749 2.272832 2.748374 15 C 3.499244 2.325195 3.204274 3.124118 4.031749 16 C 2.163174 3.444324 3.455814 2.761329 3.540920 17 C 4.269397 3.967475 3.596643 4.833611 5.754182 18 H 3.974776 2.774358 4.188103 3.434008 4.156201 19 H 2.390298 4.437112 4.506117 3.524530 4.086382 20 H 4.555124 4.863464 4.668255 5.419453 6.226955 21 H 5.067812 4.267994 3.517799 5.542837 6.526682 22 O 4.533543 2.996425 3.518113 4.478125 5.418514 23 O 3.027674 3.769893 2.980129 3.799909 4.690159 11 12 13 14 15 11 H 0.000000 12 C 2.119656 0.000000 13 H 3.023121 1.120284 0.000000 14 H 2.600460 1.091279 1.742539 0.000000 15 C 3.744944 2.317196 2.158737 3.149659 0.000000 16 C 3.479225 2.762577 2.579868 3.828743 1.560820 17 C 5.286436 4.486471 4.379307 5.396779 2.327496 18 H 4.216909 2.357536 1.763965 2.974647 1.107936 19 H 4.373829 3.577262 3.096046 4.611336 2.284311 20 H 6.022944 5.095813 4.764086 6.024728 2.898921 21 H 5.818339 5.202612 5.255167 6.053352 3.140733 22 O 4.987015 3.695725 3.531876 4.431265 1.426281 23 O 4.189497 3.857749 3.915493 4.879859 2.267505 16 17 18 19 20 16 C 0.000000 17 C 2.310478 0.000000 18 H 2.262766 3.146221 0.000000 19 H 1.099562 2.542796 2.647882 0.000000 20 H 2.691299 1.100463 3.444681 2.446427 0.000000 21 H 3.243597 1.093916 4.023199 3.584817 1.859707 22 O 2.385173 1.470660 2.024120 2.816322 2.057666 23 O 1.491129 1.426050 3.255803 2.016558 2.111972 21 22 23 21 H 0.000000 22 O 2.111923 0.000000 23 O 2.046084 2.286856 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888683 -1.468100 0.656207 2 6 0 1.058406 -0.955142 -0.777010 3 6 0 0.505818 0.990172 0.828528 4 6 0 0.528512 -0.424918 1.444207 5 1 0 1.114065 -2.474639 0.940812 6 1 0 1.246708 -1.575456 -1.659145 7 1 0 0.494068 1.675240 1.688828 8 1 0 0.111699 -0.519821 2.434583 9 6 0 2.320407 -0.043952 -0.463995 10 1 0 3.152449 -0.122159 -1.164316 11 1 0 2.769416 -0.395406 0.499997 12 6 0 1.702053 1.308521 -0.171058 13 1 0 1.277201 1.652401 -1.148955 14 1 0 2.325376 2.143345 0.153638 15 6 0 -0.598827 1.051082 -0.266303 16 6 0 -0.378203 -0.319135 -0.980438 17 6 0 -2.488314 -0.288980 -0.039782 18 1 0 -0.446123 1.941443 -0.907754 19 1 0 -0.840249 -0.452098 -1.969312 20 1 0 -3.069340 -0.290177 -0.974355 21 1 0 -3.034724 -0.578773 0.862497 22 8 0 -1.976749 1.082675 0.100593 23 8 0 -1.314721 -1.095324 -0.117924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1808925 1.1752791 1.0207238 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.7276889410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.035185 -0.000213 0.011488 Ang= 4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.307072732704E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9992 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 -0.000440913 -0.008192165 -0.003015104 2 6 0.001282418 -0.005157880 0.010561509 3 6 -0.002369668 0.001135546 0.003096604 4 6 0.001170207 0.002033725 -0.000339790 5 1 0.006080662 0.000996131 0.000178978 6 1 -0.001911300 0.005697481 0.011558994 7 1 0.006538847 -0.005225319 -0.009526783 8 1 -0.007382835 -0.000906810 0.001795487 9 6 0.006538863 -0.001589376 -0.002022346 10 1 0.006554679 -0.001990684 -0.008516262 11 1 -0.008296545 0.005498525 -0.003831662 12 6 0.000613613 -0.001179650 0.004252339 13 1 -0.007202811 -0.007657701 -0.004031631 14 1 -0.005001601 0.003915064 0.007599883 15 6 -0.005873085 0.001222831 -0.003747526 16 6 0.002927026 0.007121563 0.001525058 17 6 -0.001969422 -0.005645748 0.000543151 18 1 0.007374039 -0.003251235 -0.001908050 19 1 -0.011128271 -0.000846739 -0.009264346 20 1 0.000872935 0.001046113 0.001955814 21 1 -0.001604691 -0.001389310 0.000094546 22 8 0.001411309 0.003248363 0.010518352 23 8 0.011816542 0.011117276 -0.007477215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011816542 RMS 0.005479702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006258897 RMS 0.002837984 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 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 --- 0.00493 0.00608 0.00802 0.01246 0.01481 Eigenvalues --- 0.01645 0.02221 0.02484 0.02680 0.03206 Eigenvalues --- 0.03311 0.03423 0.03620 0.03767 0.04053 Eigenvalues --- 0.04290 0.04425 0.04767 0.05148 0.05492 Eigenvalues --- 0.05606 0.05760 0.06718 0.06962 0.07331 Eigenvalues --- 0.07589 0.07855 0.08240 0.08706 0.08945 Eigenvalues --- 0.09443 0.09601 0.09661 0.10034 0.11172 Eigenvalues --- 0.13715 0.15275 0.18192 0.19969 0.21184 Eigenvalues --- 0.22251 0.23363 0.24206 0.24494 0.25092 Eigenvalues --- 0.25162 0.25396 0.25661 0.25768 0.26165 Eigenvalues --- 0.26773 0.27247 0.27963 0.29281 0.29893 Eigenvalues --- 0.30165 0.30743 0.32384 0.34025 0.34172 Eigenvalues --- 0.42069 0.47458 0.64099 Eigenvectors required to have negative eigenvalues: D40 D39 D37 D36 D30 1 0.24337 0.23620 0.21991 0.21274 -0.19536 D56 D58 D38 D32 D43 1 -0.18133 -0.17648 0.17632 -0.17266 0.17118 RFO step: Lambda0=2.800208527D-02 Lambda=-1.59476380D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10862856 RMS(Int)= 0.01294532 Iteration 2 RMS(Cart)= 0.01377066 RMS(Int)= 0.00208469 Iteration 3 RMS(Cart)= 0.00016756 RMS(Int)= 0.00207866 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00207866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89445 -0.00269 0.00000 -0.00986 -0.00613 2.88833 R2 2.56258 -0.00231 0.00000 -0.00297 -0.00038 2.56220 R3 2.02202 0.00010 0.00000 0.00125 0.00125 2.02327 R4 2.06872 -0.00009 0.00000 -0.00740 -0.00740 2.06132 R5 3.00038 0.00206 0.00000 0.01164 0.01207 3.01245 R6 2.99373 -0.00019 0.00000 0.03858 0.03794 3.03167 R7 2.91659 0.00126 0.00000 0.01046 0.00899 2.92557 R8 2.07833 -0.00007 0.00000 -0.00862 -0.00862 2.06971 R9 3.00668 0.00279 0.00000 0.04244 0.04136 3.04804 R10 2.94131 0.00279 0.00000 -0.01510 -0.01625 2.92505 R11 2.03844 -0.00014 0.00000 0.00176 0.00176 2.04021 R12 2.06046 -0.00048 0.00000 -0.00677 -0.00677 2.05369 R13 2.11650 0.00012 0.00000 0.00950 0.00950 2.12600 R14 2.86427 0.00001 0.00000 -0.02943 -0.02932 2.83494 R15 2.11703 -0.00012 0.00000 0.00888 0.00888 2.12591 R16 2.06222 -0.00029 0.00000 -0.01394 -0.01394 2.04828 R17 2.94952 0.00622 0.00000 0.05187 0.04782 2.99734 R18 2.09370 0.00184 0.00000 0.00178 0.00178 2.09547 R19 2.69528 0.00339 0.00000 0.00378 0.00312 2.69840 R20 2.07787 0.00024 0.00000 -0.00373 -0.00373 2.07414 R21 2.81783 0.00293 0.00000 -0.01528 -0.01579 2.80204 R22 2.07957 -0.00055 0.00000 0.00143 0.00143 2.08101 R23 2.06720 -0.00028 0.00000 -0.00106 -0.00106 2.06614 R24 2.77915 -0.00090 0.00000 -0.01281 -0.01116 2.76799 R25 2.69484 0.00043 0.00000 -0.01053 -0.00882 2.68602 A1 1.89182 0.00106 0.00000 -0.00287 -0.00275 1.88907 A2 2.14192 -0.00051 0.00000 0.00373 0.00318 2.14511 A3 2.24596 -0.00055 0.00000 -0.00419 -0.00456 2.24140 A4 2.19358 -0.00136 0.00000 0.03414 0.03393 2.22751 A5 1.66674 0.00156 0.00000 0.01129 0.01046 1.67720 A6 1.72553 -0.00034 0.00000 -0.02713 -0.02713 1.69840 A7 1.92552 0.00050 0.00000 0.01313 0.01330 1.93882 A8 1.85459 0.00046 0.00000 -0.00886 -0.00730 1.84729 A9 2.11263 -0.00118 0.00000 -0.02422 -0.02702 2.08560 A10 1.83303 0.00258 0.00000 0.00211 0.00674 1.83977 A11 2.00757 -0.00116 0.00000 0.04632 0.04248 2.05005 A12 1.90383 -0.00286 0.00000 -0.09833 -0.09894 1.80489 A13 1.95501 -0.00081 0.00000 -0.04933 -0.04978 1.90524 A14 2.11562 -0.00119 0.00000 0.09093 0.09226 2.20788 A15 1.65474 0.00302 0.00000 0.01351 0.01465 1.66939 A16 2.06852 0.00202 0.00000 0.01409 0.00819 2.07671 A17 2.17544 -0.00105 0.00000 -0.00837 -0.00691 2.16853 A18 2.02777 -0.00078 0.00000 -0.01734 -0.01599 2.01178 A19 2.02501 -0.00156 0.00000 0.01555 0.01764 2.04265 A20 1.88415 -0.00012 0.00000 0.01127 0.01076 1.89492 A21 1.79869 0.00458 0.00000 -0.02288 -0.02706 1.77163 A22 1.79711 0.00007 0.00000 -0.03720 -0.03738 1.75974 A23 2.09376 -0.00221 0.00000 0.04603 0.04745 2.14122 A24 1.85168 -0.00083 0.00000 -0.01651 -0.01544 1.83625 A25 1.82307 -0.00089 0.00000 -0.02857 -0.03408 1.78899 A26 1.90148 0.00011 0.00000 -0.02086 -0.02277 1.87871 A27 1.97750 -0.00015 0.00000 0.00293 0.00568 1.98317 A28 1.83373 0.00053 0.00000 -0.04593 -0.04623 1.78749 A29 1.81472 0.00082 0.00000 0.01193 0.01189 1.82662 A30 1.75907 0.00074 0.00000 -0.00871 -0.01326 1.74580 A31 1.91864 -0.00005 0.00000 0.03398 0.03425 1.95290 A32 2.10084 -0.00169 0.00000 -0.01677 -0.01206 2.08878 A33 2.00546 0.00091 0.00000 0.01415 0.01715 2.02261 A34 1.84804 -0.00107 0.00000 -0.00014 -0.00360 1.84444 A35 1.83826 0.00113 0.00000 -0.02117 -0.02137 1.81689 A36 2.00630 -0.00062 0.00000 0.02997 0.02687 2.03317 A37 2.03532 -0.00025 0.00000 -0.03678 -0.03412 2.00119 A38 1.86115 -0.00026 0.00000 -0.04781 -0.04579 1.81536 A39 2.04681 0.00020 0.00000 -0.00808 -0.00741 2.03940 A40 1.67452 0.00038 0.00000 0.02162 0.01934 1.69387 A41 1.76536 0.00095 0.00000 0.05124 0.05071 1.81607 A42 2.02246 0.00006 0.00000 -0.00475 -0.00481 2.01765 A43 1.83976 0.00059 0.00000 0.00542 0.00656 1.84632 A44 1.96857 -0.00069 0.00000 0.00769 0.01011 1.97868 A45 1.91995 -0.00071 0.00000 -0.00746 -0.00635 1.91360 A46 1.88228 -0.00010 0.00000 0.00399 0.00361 1.88589 A47 1.81969 0.00096 0.00000 -0.00564 -0.01043 1.80926 A48 1.86590 0.00203 0.00000 0.00976 0.00108 1.86698 A49 1.82785 0.00232 0.00000 -0.01012 -0.01267 1.81518 A50 3.80057 -0.00104 0.00000 -0.02564 -0.02841 3.77216 A51 2.32020 -0.00123 0.00000 0.07123 0.07169 2.39188 D1 -3.02794 -0.00182 0.00000 0.04455 0.04493 -2.98301 D2 1.16235 -0.00316 0.00000 -0.00089 -0.00243 1.15992 D3 -0.97813 -0.00225 0.00000 0.02719 0.02866 -0.94947 D4 0.19609 -0.00172 0.00000 0.08408 0.08467 0.28076 D5 -1.89681 -0.00306 0.00000 0.03864 0.03731 -1.85950 D6 2.24589 -0.00215 0.00000 0.06672 0.06841 2.31430 D7 -0.10320 0.00108 0.00000 -0.05809 -0.05724 -0.16044 D8 2.86976 0.00247 0.00000 -0.14444 -0.14433 2.72542 D9 2.94954 0.00098 0.00000 -0.10020 -0.09935 2.85018 D10 -0.36069 0.00237 0.00000 -0.18656 -0.18645 -0.54714 D11 2.33587 0.00391 0.00000 -0.11900 -0.11835 2.21752 D12 0.33086 0.00482 0.00000 -0.08909 -0.08899 0.24187 D13 -1.62356 0.00376 0.00000 -0.06479 -0.06382 -1.68738 D14 0.04353 0.00436 0.00000 -0.17105 -0.17114 -0.12761 D15 -1.96149 0.00526 0.00000 -0.14114 -0.14177 -2.10326 D16 2.36728 0.00421 0.00000 -0.11684 -0.11661 2.25067 D17 -2.13554 0.00422 0.00000 -0.15008 -0.15035 -2.28589 D18 2.14263 0.00513 0.00000 -0.12018 -0.12099 2.02164 D19 0.18821 0.00407 0.00000 -0.09588 -0.09582 0.09239 D20 1.32865 -0.00208 0.00000 -0.07603 -0.07808 1.25057 D21 -2.45897 -0.00298 0.00000 -0.10017 -0.10161 -2.56059 D22 -0.50332 -0.00211 0.00000 -0.08781 -0.08589 -0.58921 D23 -2.66232 -0.00360 0.00000 -0.05548 -0.05686 -2.71918 D24 -0.16676 -0.00450 0.00000 -0.07962 -0.08039 -0.24715 D25 1.78889 -0.00363 0.00000 -0.06725 -0.06466 1.72423 D26 -0.45071 -0.00340 0.00000 -0.06506 -0.06638 -0.51709 D27 2.04485 -0.00430 0.00000 -0.08921 -0.08991 1.95494 D28 -2.28268 -0.00343 0.00000 -0.07684 -0.07418 -2.35687 D29 -2.84997 -0.00232 0.00000 0.19640 0.19754 -2.65242 D30 0.44610 -0.00354 0.00000 0.27496 0.27639 0.72249 D31 -0.69247 -0.00217 0.00000 0.16452 0.16586 -0.52661 D32 2.60360 -0.00340 0.00000 0.24308 0.24471 2.84830 D33 1.14073 -0.00074 0.00000 0.14653 0.14373 1.28446 D34 -1.84638 -0.00196 0.00000 0.22509 0.22258 -1.62381 D35 0.23842 0.00307 0.00000 -0.19197 -0.19261 0.04581 D36 2.19068 0.00330 0.00000 -0.26633 -0.26768 1.92299 D37 -2.08177 0.00430 0.00000 -0.26320 -0.26429 -2.34607 D38 2.32975 0.00502 0.00000 -0.19317 -0.19228 2.13747 D39 -2.00119 0.00525 0.00000 -0.26753 -0.26735 -2.26854 D40 0.00955 0.00625 0.00000 -0.26440 -0.26397 -0.25441 D41 -1.74535 0.00503 0.00000 -0.10073 -0.09914 -1.84449 D42 0.20690 0.00526 0.00000 -0.17509 -0.17421 0.03269 D43 2.21764 0.00626 0.00000 -0.17196 -0.17082 2.04681 D44 -0.73986 -0.00037 0.00000 -0.13916 -0.13480 -0.87465 D45 -2.86346 -0.00180 0.00000 -0.16596 -0.16302 -3.02648 D46 1.28051 -0.00200 0.00000 -0.15409 -0.15463 1.12589 D47 -2.86969 -0.00041 0.00000 -0.12214 -0.11832 -2.98801 D48 1.28989 -0.00184 0.00000 -0.14894 -0.14655 1.14334 D49 -0.84932 -0.00204 0.00000 -0.13707 -0.13815 -0.98747 D50 1.32966 -0.00112 0.00000 -0.11041 -0.10997 1.21969 D51 -0.79394 -0.00256 0.00000 -0.13722 -0.13820 -0.93214 D52 -2.93316 -0.00275 0.00000 -0.12535 -0.12980 -3.06296 D53 0.81794 -0.00446 0.00000 0.12984 0.12795 0.94589 D54 -1.18258 -0.00443 0.00000 0.18357 0.18223 -1.00034 D55 3.10106 -0.00403 0.00000 0.16672 0.16575 -3.01638 D56 1.10054 -0.00399 0.00000 0.22045 0.22003 1.32057 D57 -1.16028 -0.00591 0.00000 0.13306 0.13241 -1.02787 D58 3.12238 -0.00588 0.00000 0.18679 0.18670 -2.97411 D59 -0.37551 0.00312 0.00000 0.13916 0.14098 -0.23452 D60 -2.86664 0.00421 0.00000 0.17437 0.17491 -2.69173 D61 1.56990 0.00285 0.00000 0.10510 0.10719 1.67709 D62 1.68576 0.00396 0.00000 0.18089 0.18186 1.86763 D63 -0.80537 0.00504 0.00000 0.21611 0.21579 -0.58958 D64 -2.65202 0.00368 0.00000 0.14684 0.14807 -2.50395 D65 -2.57651 0.00514 0.00000 0.16245 0.16241 -2.41410 D66 1.21554 0.00623 0.00000 0.19767 0.19633 1.41187 D67 -0.63111 0.00487 0.00000 0.12840 0.12862 -0.50250 D68 -1.72952 -0.00156 0.00000 -0.17109 -0.16595 -1.89546 D69 0.24440 -0.00236 0.00000 -0.19178 -0.19209 0.05231 D70 2.37609 -0.00126 0.00000 -0.18627 -0.18485 2.19124 D71 2.87315 -0.00498 0.00000 0.00864 0.00302 2.87617 D72 0.80878 -0.00438 0.00000 -0.01895 -0.02024 0.78854 D73 -1.27421 -0.00492 0.00000 -0.02845 -0.03174 -1.30595 D74 -1.80529 -0.00057 0.00000 0.16674 0.16884 -1.63645 D75 2.28572 -0.00059 0.00000 0.17352 0.17430 2.46001 D76 0.27147 -0.00065 0.00000 0.17525 0.17835 0.44982 D77 1.27777 0.00376 0.00000 -0.08970 -0.08993 1.18784 D78 -2.74966 0.00322 0.00000 -0.08694 -0.08561 -2.83527 D79 -0.70912 0.00284 0.00000 -0.09643 -0.09634 -0.80546 Item Value Threshold Converged? Maximum Force 0.006259 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.500791 0.001800 NO RMS Displacement 0.114091 0.001200 NO Predicted change in Energy= 1.792008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412768 0.918190 -0.156483 2 6 0 2.307269 1.175423 -1.659421 3 6 0 2.356336 -1.372673 -1.165594 4 6 0 2.548962 -0.416871 0.036943 5 1 0 2.269941 1.685542 0.576392 6 1 0 2.326115 2.137380 -2.173358 7 1 0 2.007625 -2.316929 -0.733920 8 1 0 3.000968 -0.861180 0.910947 9 6 0 0.903456 0.446601 -1.857791 10 1 0 0.117271 1.014054 -2.348676 11 1 0 0.441558 0.277222 -0.846031 12 6 0 1.335007 -0.911810 -2.325815 13 1 0 1.944247 -0.670341 -3.240202 14 1 0 0.658811 -1.696072 -2.646023 15 6 0 3.641848 -1.161579 -2.001540 16 6 0 3.656365 0.421972 -2.090701 17 6 0 5.621994 -0.285117 -1.155201 18 1 0 3.598689 -1.700616 -2.969623 19 1 0 4.173360 0.865289 -2.951450 20 1 0 6.239542 -0.072642 -2.041867 21 1 0 6.167808 -0.392156 -0.213899 22 8 0 4.908874 -1.528936 -1.455016 23 8 0 4.579256 0.659790 -0.954774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528438 0.000000 3 C 2.503906 2.595971 0.000000 4 C 1.355858 2.339117 1.548147 0.000000 5 H 1.070670 2.293573 3.520605 2.188378 0.000000 6 H 2.358329 1.090802 3.651983 3.385158 2.787192 7 H 3.311129 3.625308 1.095245 2.120730 4.219657 8 H 2.156744 3.351979 2.233651 1.079630 2.670603 9 C 2.322685 1.594121 2.428941 2.653920 3.054096 10 H 3.175564 2.301566 3.479880 3.694842 3.693360 11 H 2.184487 2.224689 2.547675 2.388004 2.711021 12 C 3.035864 2.397063 1.612954 2.702088 4.005389 13 H 3.500324 2.457132 2.228695 3.342096 4.496960 14 H 4.013544 3.454891 2.275488 3.522404 4.941154 15 C 3.039788 2.712881 1.547871 2.429897 4.078475 16 C 2.352438 1.604291 2.401385 2.541037 3.260700 17 C 3.569946 3.657160 3.442006 3.298801 4.256544 18 H 4.022227 3.414087 2.214838 3.433565 5.079947 19 H 3.303683 2.290812 3.391066 3.634982 4.091636 20 H 4.379569 4.143272 4.187747 4.249744 5.069933 21 H 3.977516 4.410284 4.049007 3.627613 4.487177 22 O 3.728962 3.758149 2.573642 3.005297 4.628548 23 O 2.323297 2.433995 3.019392 2.502957 2.954584 6 7 8 9 10 6 H 0.000000 7 H 4.691939 0.000000 8 H 4.354277 2.410710 0.000000 9 C 2.232102 3.181096 3.711570 0.000000 10 H 2.484268 4.156480 4.738919 1.086766 0.000000 11 H 2.962016 3.032286 3.306585 1.125031 1.704707 12 C 3.209844 2.227309 3.640689 1.500187 2.278675 13 H 3.027752 2.999452 4.287786 2.059579 2.640047 14 H 4.206978 2.420929 4.339905 2.296128 2.779652 15 C 3.555814 2.369045 2.997256 3.178946 4.156504 16 C 2.172332 3.472863 3.329552 2.762854 3.597541 17 C 4.215206 4.167661 3.386826 4.826349 5.780502 18 H 4.121128 2.812418 4.015065 3.620910 4.458171 19 H 2.374018 4.442337 4.390137 3.473279 4.103332 20 H 4.496265 4.965549 4.453007 5.364449 6.225532 21 H 4.999665 4.613274 3.393249 5.578468 6.568387 22 O 4.541865 3.091627 3.111878 4.484233 5.497717 23 O 2.957172 3.939914 2.878412 3.791094 4.688047 11 12 13 14 15 11 H 0.000000 12 C 2.098049 0.000000 13 H 2.981275 1.124982 0.000000 14 H 2.679750 1.083900 1.748575 0.000000 15 C 3.694212 2.342873 2.158112 3.098313 0.000000 16 C 3.450382 2.687555 2.333634 3.712117 1.586126 17 C 5.220031 4.487910 4.245167 5.370896 2.324963 18 H 4.288235 2.482128 1.967703 2.957637 1.108877 19 H 4.324923 3.406721 2.722220 4.359576 2.300658 20 H 5.930349 4.983903 4.499201 5.843380 2.816989 21 H 5.799793 5.299641 5.203303 6.161531 3.188754 22 O 4.856952 3.729834 3.565541 4.416952 1.427934 23 O 4.156769 3.856790 3.733056 4.876504 2.300400 16 17 18 19 20 16 C 0.000000 17 C 2.288850 0.000000 18 H 2.298088 3.064233 0.000000 19 H 1.097589 2.578465 2.629533 0.000000 20 H 2.630558 1.101222 3.238076 2.444619 0.000000 21 H 3.239219 1.093353 3.988290 3.612918 1.857068 22 O 2.403938 1.464757 2.009998 2.917637 2.058122 23 O 1.482773 1.421381 3.254635 2.047852 2.115367 21 22 23 21 H 0.000000 22 O 2.101798 0.000000 23 O 2.044257 2.269232 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787442 -1.429633 0.754358 2 6 0 1.061555 -1.021880 -0.692957 3 6 0 0.567545 1.064546 0.770548 4 6 0 0.425565 -0.321135 1.446188 5 1 0 0.986121 -2.412631 1.129293 6 1 0 1.239546 -1.676680 -1.547009 7 1 0 0.723915 1.773533 1.590576 8 1 0 -0.164728 -0.334792 2.350051 9 6 0 2.344187 -0.129415 -0.377387 10 1 0 3.249625 -0.350764 -0.936177 11 1 0 2.684451 -0.349551 0.672115 12 6 0 1.745149 1.244649 -0.316848 13 1 0 1.262961 1.343083 -1.328474 14 1 0 2.313814 2.159170 -0.193914 15 6 0 -0.591416 1.084266 -0.255281 16 6 0 -0.347462 -0.308279 -0.974376 17 6 0 -2.473481 -0.274732 -0.127174 18 1 0 -0.550743 1.979835 -0.907899 19 1 0 -0.711607 -0.404321 -2.005335 20 1 0 -2.970820 -0.162638 -1.103277 21 1 0 -3.108491 -0.630886 0.688508 22 8 0 -1.942965 1.049753 0.204197 23 8 0 -1.315603 -1.097714 -0.175556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1995319 1.1843385 1.0293691 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.5771084068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.022162 0.008794 0.009295 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.112659823708E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9997 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 -0.007303939 -0.004939266 -0.001729210 2 6 0.000184063 -0.014394581 0.009161874 3 6 -0.000055631 0.008046634 0.000326412 4 6 -0.003881770 0.000050114 0.002250743 5 1 0.009064906 0.001584192 -0.000077151 6 1 -0.002001871 0.006636324 0.012433880 7 1 0.010676552 -0.008271862 -0.008070754 8 1 -0.010601976 -0.001879770 0.004451627 9 6 0.001650751 0.004271250 0.005893630 10 1 0.006643320 -0.000354459 -0.012414069 11 1 -0.008080952 0.007244767 -0.002785270 12 6 0.016926432 -0.002420406 0.005107895 13 1 -0.009879648 -0.012704650 -0.009089829 14 1 -0.008332280 0.002716939 0.008492510 15 6 -0.006796626 0.002089718 -0.009815797 16 6 -0.000485278 0.009054911 0.001232390 17 6 0.001661359 -0.006429595 0.004098466 18 1 0.002786174 0.000188995 0.000066810 19 1 -0.007789109 -0.002730706 -0.005845676 20 1 0.001193681 0.002248451 0.001908342 21 1 -0.001346231 -0.001807364 0.000874942 22 8 0.002322797 0.000790970 0.008127828 23 8 0.013445275 0.011009395 -0.014599594 ------------------------------------------------------------------- Cartesian Forces: Max 0.016926432 RMS 0.006937635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008495210 RMS 0.003301063 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00401 0.00727 0.00808 0.01232 0.01481 Eigenvalues --- 0.01654 0.02216 0.02473 0.02669 0.03190 Eigenvalues --- 0.03311 0.03434 0.03611 0.03767 0.04067 Eigenvalues --- 0.04277 0.04408 0.04763 0.05151 0.05490 Eigenvalues --- 0.05585 0.05757 0.06718 0.06958 0.07297 Eigenvalues --- 0.07526 0.07794 0.08229 0.08734 0.08919 Eigenvalues --- 0.09254 0.09551 0.09571 0.10013 0.11088 Eigenvalues --- 0.13673 0.15000 0.18232 0.19798 0.20752 Eigenvalues --- 0.22197 0.23252 0.24143 0.24261 0.25090 Eigenvalues --- 0.25169 0.25419 0.25612 0.25730 0.26118 Eigenvalues --- 0.26772 0.27224 0.27698 0.28856 0.29802 Eigenvalues --- 0.30130 0.30417 0.32201 0.33886 0.34339 Eigenvalues --- 0.41997 0.47473 0.63893 Eigenvectors required to have negative eigenvalues: D66 D63 D69 D70 D68 1 -0.24277 -0.23097 0.22448 0.21883 0.21659 D27 D24 D60 D67 D21 1 0.21441 0.21009 -0.20633 -0.18746 0.18455 RFO step: Lambda0=8.983773450D-03 Lambda=-3.31754911D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13291674 RMS(Int)= 0.02456714 Iteration 2 RMS(Cart)= 0.02457944 RMS(Int)= 0.00393893 Iteration 3 RMS(Cart)= 0.00093351 RMS(Int)= 0.00389041 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00389040 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00389040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88833 -0.00065 0.00000 -0.00730 -0.00408 2.88425 R2 2.56220 0.00005 0.00000 -0.00500 -0.00271 2.55949 R3 2.02327 -0.00013 0.00000 -0.00035 -0.00035 2.02292 R4 2.06132 -0.00004 0.00000 0.00184 0.00184 2.06315 R5 3.01245 -0.00146 0.00000 -0.01136 -0.01014 3.00231 R6 3.03167 0.00289 0.00000 -0.02578 -0.02573 3.00594 R7 2.92557 0.00253 0.00000 0.00350 0.00260 2.92817 R8 2.06971 0.00055 0.00000 0.00162 0.00162 2.07133 R9 3.04804 -0.00238 0.00000 -0.02977 -0.03153 3.01651 R10 2.92505 0.00268 0.00000 0.03032 0.02825 2.95331 R11 2.04021 -0.00006 0.00000 -0.00031 -0.00031 2.03990 R12 2.05369 0.00062 0.00000 0.00746 0.00746 2.06115 R13 2.12600 -0.00028 0.00000 -0.00477 -0.00477 2.12123 R14 2.83494 0.00627 0.00000 0.00923 0.01117 2.84611 R15 2.12591 -0.00069 0.00000 0.00108 0.00108 2.12699 R16 2.04828 0.00072 0.00000 0.00295 0.00295 2.05122 R17 2.99734 0.00453 0.00000 -0.01852 -0.02671 2.97064 R18 2.09547 -0.00026 0.00000 0.00382 0.00382 2.09929 R19 2.69840 0.00745 0.00000 0.00109 -0.00186 2.69654 R20 2.07414 -0.00019 0.00000 -0.00202 -0.00202 2.07212 R21 2.80204 0.00279 0.00000 0.03833 0.03854 2.84057 R22 2.08101 -0.00043 0.00000 -0.00417 -0.00417 2.07684 R23 2.06614 0.00026 0.00000 0.00238 0.00238 2.06852 R24 2.76799 0.00050 0.00000 -0.00100 0.00212 2.77011 R25 2.68602 0.00165 0.00000 0.00196 0.00662 2.69264 A1 1.88907 0.00036 0.00000 0.00436 0.00372 1.89279 A2 2.14511 -0.00037 0.00000 -0.00123 -0.00093 2.14417 A3 2.24140 0.00020 0.00000 -0.00366 -0.00337 2.23803 A4 2.22751 -0.00221 0.00000 -0.00304 -0.00324 2.22427 A5 1.67720 -0.00048 0.00000 -0.00240 -0.00511 1.67209 A6 1.69840 0.00402 0.00000 -0.00234 -0.00014 1.69826 A7 1.93882 0.00047 0.00000 -0.02959 -0.02641 1.91241 A8 1.84729 -0.00133 0.00000 0.02250 0.02357 1.87086 A9 2.08560 -0.00025 0.00000 0.01930 0.01388 2.09948 A10 1.83977 0.00017 0.00000 0.00429 0.00728 1.84705 A11 2.05005 -0.00079 0.00000 -0.05639 -0.06128 1.98877 A12 1.80489 0.00318 0.00000 0.06411 0.06264 1.86753 A13 1.90524 0.00056 0.00000 0.02902 0.03255 1.93779 A14 2.20788 -0.00226 0.00000 -0.07457 -0.07300 2.13488 A15 1.66939 -0.00110 0.00000 0.02153 0.02137 1.69077 A16 2.07671 0.00044 0.00000 0.02088 0.01519 2.09190 A17 2.16853 -0.00029 0.00000 -0.00740 -0.00616 2.16237 A18 2.01178 0.00002 0.00000 0.00336 0.00484 2.01662 A19 2.04265 -0.00086 0.00000 -0.04635 -0.04054 2.00211 A20 1.89492 -0.00011 0.00000 -0.00862 -0.01185 1.88306 A21 1.77163 0.00155 0.00000 0.08857 0.08219 1.85382 A22 1.75974 0.00024 0.00000 0.01996 0.01901 1.77874 A23 2.14122 -0.00164 0.00000 -0.05898 -0.05595 2.08526 A24 1.83625 0.00104 0.00000 0.00783 0.00838 1.84463 A25 1.78899 -0.00024 0.00000 0.05214 0.04039 1.82938 A26 1.87871 0.00214 0.00000 -0.00978 -0.01157 1.86714 A27 1.98317 -0.00056 0.00000 -0.00246 0.00333 1.98650 A28 1.78749 0.00275 0.00000 0.00438 0.00831 1.79580 A29 1.82662 -0.00129 0.00000 0.01130 0.01090 1.83752 A30 1.74580 0.00109 0.00000 0.02212 0.01829 1.76409 A31 1.95290 -0.00101 0.00000 -0.03281 -0.03247 1.92043 A32 2.08878 -0.00177 0.00000 0.00956 0.01540 2.10418 A33 2.02261 0.00102 0.00000 0.00375 0.00583 2.02844 A34 1.84444 -0.00121 0.00000 -0.01005 -0.01628 1.82815 A35 1.81689 0.00181 0.00000 0.00901 0.01080 1.82769 A36 2.03317 -0.00234 0.00000 -0.01803 -0.02401 2.00916 A37 2.00119 0.00109 0.00000 0.02212 0.02464 2.02584 A38 1.81536 0.00335 0.00000 0.01713 0.02408 1.83944 A39 2.03940 0.00010 0.00000 0.04588 0.04616 2.08556 A40 1.69387 -0.00012 0.00000 -0.02970 -0.03538 1.65849 A41 1.81607 -0.00158 0.00000 -0.06304 -0.06252 1.75355 A42 2.01765 -0.00005 0.00000 0.00227 0.00212 2.01978 A43 1.84632 0.00151 0.00000 -0.01779 -0.01477 1.83155 A44 1.97868 -0.00141 0.00000 -0.00218 0.00186 1.98054 A45 1.91360 0.00006 0.00000 0.01439 0.01623 1.92983 A46 1.88589 0.00131 0.00000 -0.01744 -0.01713 1.86877 A47 1.80926 -0.00158 0.00000 0.02469 0.01451 1.82377 A48 1.86698 0.00292 0.00000 0.03684 0.01304 1.88002 A49 1.81518 0.00574 0.00000 0.03594 0.02739 1.84257 A50 3.77216 -0.00080 0.00000 0.04968 0.04372 3.81588 A51 2.39188 -0.00311 0.00000 -0.02888 -0.02938 2.36251 D1 -2.98301 -0.00155 0.00000 -0.04911 -0.04976 -3.03276 D2 1.15992 -0.00038 0.00000 -0.00323 -0.00614 1.15378 D3 -0.94947 -0.00083 0.00000 -0.02209 -0.01929 -0.96875 D4 0.28076 -0.00317 0.00000 -0.04459 -0.04500 0.23576 D5 -1.85950 -0.00200 0.00000 0.00129 -0.00138 -1.86088 D6 2.31430 -0.00245 0.00000 -0.01757 -0.01453 2.29977 D7 -0.16044 0.00168 0.00000 0.02862 0.02956 -0.13088 D8 2.72542 0.00247 0.00000 0.11021 0.10971 2.83513 D9 2.85018 0.00337 0.00000 0.02405 0.02473 2.87492 D10 -0.54714 0.00415 0.00000 0.10564 0.10488 -0.44225 D11 2.21752 0.00299 0.00000 0.14440 0.14468 2.36220 D12 0.24187 0.00326 0.00000 0.15224 0.15174 0.39361 D13 -1.68738 0.00147 0.00000 0.10798 0.10975 -1.57763 D14 -0.12761 0.00568 0.00000 0.16516 0.16482 0.03721 D15 -2.10326 0.00596 0.00000 0.17300 0.17188 -1.93138 D16 2.25067 0.00416 0.00000 0.12874 0.12989 2.38056 D17 -2.28589 0.00735 0.00000 0.14464 0.14456 -2.14133 D18 2.02164 0.00762 0.00000 0.15248 0.15163 2.17327 D19 0.09239 0.00583 0.00000 0.10822 0.10963 0.20203 D20 1.25057 -0.00210 0.00000 0.10362 0.10101 1.35158 D21 -2.56059 -0.00363 0.00000 0.19060 0.18738 -2.37321 D22 -0.58921 -0.00299 0.00000 0.13593 0.13856 -0.45065 D23 -2.71918 -0.00315 0.00000 0.10879 0.10783 -2.61135 D24 -0.24715 -0.00468 0.00000 0.19578 0.19420 -0.05296 D25 1.72423 -0.00404 0.00000 0.14111 0.14537 1.86960 D26 -0.51709 -0.00390 0.00000 0.10314 0.10372 -0.41336 D27 1.95494 -0.00543 0.00000 0.19013 0.19009 2.14503 D28 -2.35687 -0.00479 0.00000 0.13546 0.14127 -2.21560 D29 -2.65242 -0.00448 0.00000 -0.16905 -0.17035 -2.82277 D30 0.72249 -0.00514 0.00000 -0.24163 -0.24227 0.48022 D31 -0.52661 -0.00413 0.00000 -0.16443 -0.16205 -0.68866 D32 2.84830 -0.00479 0.00000 -0.23702 -0.23397 2.61434 D33 1.28446 -0.00384 0.00000 -0.12186 -0.12608 1.15838 D34 -1.62381 -0.00450 0.00000 -0.19444 -0.19800 -1.82181 D35 0.04581 0.00473 0.00000 0.24035 0.23719 0.28301 D36 1.92299 0.00837 0.00000 0.26296 0.25872 2.18171 D37 -2.34607 0.00784 0.00000 0.26924 0.26657 -2.07950 D38 2.13747 0.00485 0.00000 0.22982 0.22895 2.36642 D39 -2.26854 0.00850 0.00000 0.25243 0.25048 -2.01806 D40 -0.25441 0.00796 0.00000 0.25870 0.25833 0.00391 D41 -1.84449 0.00189 0.00000 0.16905 0.17144 -1.67305 D42 0.03269 0.00553 0.00000 0.19166 0.19296 0.22565 D43 2.04681 0.00500 0.00000 0.19793 0.20081 2.24763 D44 -0.87465 0.00208 0.00000 0.15729 0.15926 -0.71539 D45 -3.02648 0.00071 0.00000 0.15527 0.15723 -2.86925 D46 1.12589 0.00055 0.00000 0.16486 0.15941 1.28530 D47 -2.98801 0.00026 0.00000 0.14053 0.14211 -2.84590 D48 1.14334 -0.00111 0.00000 0.13851 0.14008 1.28343 D49 -0.98747 -0.00127 0.00000 0.14810 0.14227 -0.84521 D50 1.21969 0.00168 0.00000 0.12091 0.11866 1.33835 D51 -0.93214 0.00031 0.00000 0.11889 0.11663 -0.81551 D52 -3.06296 0.00015 0.00000 0.12848 0.11882 -2.94415 D53 0.94589 -0.00272 0.00000 -0.18102 -0.18766 0.75823 D54 -1.00034 -0.00584 0.00000 -0.18882 -0.19169 -1.19203 D55 -3.01638 -0.00377 0.00000 -0.20664 -0.21094 3.05587 D56 1.32057 -0.00689 0.00000 -0.21444 -0.21496 1.10561 D57 -1.02787 -0.00355 0.00000 -0.20812 -0.21156 -1.23943 D58 -2.97411 -0.00667 0.00000 -0.21593 -0.21559 3.09349 D59 -0.23452 0.00094 0.00000 -0.16821 -0.16752 -0.40205 D60 -2.69173 0.00215 0.00000 -0.24721 -0.24746 -2.93919 D61 1.67709 0.00402 0.00000 -0.17092 -0.16622 1.51087 D62 1.86763 0.00093 0.00000 -0.19148 -0.19194 1.67568 D63 -0.58958 0.00214 0.00000 -0.27048 -0.27188 -0.86146 D64 -2.50395 0.00402 0.00000 -0.19419 -0.19064 -2.69459 D65 -2.41410 0.00291 0.00000 -0.18505 -0.18641 -2.60051 D66 1.41187 0.00412 0.00000 -0.26406 -0.26635 1.14553 D67 -0.50250 0.00599 0.00000 -0.18776 -0.18510 -0.68760 D68 -1.89546 -0.00208 0.00000 0.27186 0.27811 -1.61736 D69 0.05231 -0.00251 0.00000 0.29764 0.29752 0.34983 D70 2.19124 -0.00103 0.00000 0.30157 0.30163 2.49287 D71 2.87617 -0.00622 0.00000 -0.00265 -0.01301 2.86316 D72 0.78854 -0.00463 0.00000 0.02236 0.01889 0.80743 D73 -1.30595 -0.00423 0.00000 0.00209 -0.00291 -1.30887 D74 -1.63645 -0.00037 0.00000 -0.28963 -0.28656 -1.92301 D75 2.46001 -0.00131 0.00000 -0.28967 -0.28933 2.17068 D76 0.44982 -0.00203 0.00000 -0.28849 -0.28437 0.16544 D77 1.18784 0.00438 0.00000 0.15242 0.15093 1.33878 D78 -2.83527 0.00431 0.00000 0.13931 0.14118 -2.69410 D79 -0.80546 0.00417 0.00000 0.16008 0.15908 -0.64638 Item Value Threshold Converged? Maximum Force 0.008495 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.663542 0.001800 NO RMS Displacement 0.145967 0.001200 NO Predicted change in Energy=-1.692338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417541 0.945405 -0.190140 2 6 0 2.315756 1.194466 -1.692519 3 6 0 2.449077 -1.367936 -1.176325 4 6 0 2.575262 -0.384193 0.014199 5 1 0 2.253601 1.712678 0.538111 6 1 0 2.278347 2.157997 -2.204554 7 1 0 2.282033 -2.355704 -0.731527 8 1 0 2.940578 -0.812528 0.935244 9 6 0 0.934784 0.433721 -1.888289 10 1 0 0.209452 0.958447 -2.511358 11 1 0 0.411629 0.407719 -0.895489 12 6 0 1.283762 -0.997325 -2.202370 13 1 0 1.754837 -0.922975 -3.221896 14 1 0 0.520945 -1.763990 -2.294892 15 6 0 3.645399 -1.076452 -2.138752 16 6 0 3.682955 0.494763 -2.106558 17 6 0 5.613933 -0.352356 -1.109845 18 1 0 3.458971 -1.542769 -3.129654 19 1 0 4.299665 1.035057 -2.834644 20 1 0 6.376424 0.007556 -1.814762 21 1 0 5.983314 -0.659014 -0.126131 22 8 0 4.969940 -1.478587 -1.792252 23 8 0 4.559865 0.580561 -0.888699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526281 0.000000 3 C 2.514976 2.617276 0.000000 4 C 1.354423 2.339315 1.549523 0.000000 5 H 1.070483 2.290877 3.530961 2.185136 0.000000 6 H 2.355338 1.091774 3.676766 3.387293 2.778693 7 H 3.347952 3.678091 1.096100 2.128132 4.261986 8 H 2.151833 3.365051 2.238029 1.079468 2.646945 9 C 2.311731 1.588756 2.458850 2.641895 3.043423 10 H 3.203730 2.272163 3.494323 3.711897 3.747889 11 H 2.193241 2.209056 2.717170 2.477087 2.674133 12 C 3.018066 2.475663 1.596271 2.637628 3.974285 13 H 3.622370 2.671551 2.205521 3.381671 4.618776 14 H 3.920189 3.512359 2.264011 3.384665 4.807829 15 C 3.064739 2.669109 1.562823 2.501922 4.108764 16 C 2.340301 1.590674 2.420214 2.548952 3.243554 17 C 3.570288 3.689192 3.324475 3.240063 4.274571 18 H 3.989527 3.296173 2.205889 3.465119 5.050085 19 H 3.247126 2.294723 3.456743 3.619909 4.002628 20 H 4.380834 4.232342 4.209945 4.236437 5.043920 21 H 3.910625 4.397719 3.754505 3.421993 4.469552 22 O 3.867459 3.768269 2.597375 3.193031 4.795129 23 O 2.282684 2.461509 2.887004 2.384245 2.938764 6 7 8 9 10 6 H 0.000000 7 H 4.747981 0.000000 8 H 4.372745 2.364995 0.000000 9 C 2.208690 3.306671 3.680854 0.000000 10 H 2.411094 4.294996 4.740725 1.090715 0.000000 11 H 2.874328 3.340928 3.352039 1.122505 1.719073 12 C 3.308362 2.237212 3.553000 1.506096 2.252701 13 H 3.286554 2.921059 4.324349 2.071623 2.536302 14 H 4.298674 2.428099 4.146526 2.272999 2.748736 15 C 3.512096 2.339987 3.164787 3.113003 4.010659 16 C 2.179191 3.460991 3.393036 2.757501 3.527618 17 C 4.315830 3.906160 3.397201 4.808152 5.735055 18 H 3.993163 2.792322 4.162376 3.437880 4.147016 19 H 2.396608 4.471153 4.412793 3.546776 4.103684 20 H 4.644413 4.849994 4.476618 5.458798 6.278614 21 H 5.097271 4.116399 3.226193 5.457740 6.453137 22 O 4.543062 3.019821 3.464271 4.466389 5.396156 23 O 3.070033 3.719526 2.808835 3.763237 4.658531 11 12 13 14 15 11 H 0.000000 12 C 2.107772 0.000000 13 H 2.997853 1.125554 0.000000 14 H 2.585845 1.085461 1.757593 0.000000 15 C 3.769049 2.363818 2.184258 3.203014 0.000000 16 C 3.489389 2.826947 2.640379 3.890468 1.571993 17 C 5.261903 4.512203 4.436100 5.416232 2.336255 18 H 4.252315 2.426705 1.815688 3.062313 1.110898 19 H 4.389840 3.691343 3.234193 4.733363 2.317499 20 H 6.048469 5.205308 4.919856 6.136411 2.956103 21 H 5.724814 5.148884 5.247233 5.980131 3.112996 22 O 5.014033 3.740016 3.562229 4.486386 1.426949 23 O 4.151840 3.866303 3.946215 4.877209 2.268164 16 17 18 19 20 16 C 0.000000 17 C 2.332321 0.000000 18 H 2.290946 3.184427 0.000000 19 H 1.096521 2.574325 2.727450 0.000000 20 H 2.752689 1.099017 3.555838 2.531570 0.000000 21 H 3.247298 1.094612 4.021751 3.611176 1.857505 22 O 2.376811 1.465880 2.018859 2.802545 2.046296 23 O 1.503167 1.424885 3.277556 2.015185 2.117974 21 22 23 21 H 0.000000 22 O 2.115321 0.000000 23 O 2.035746 2.285752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838259 -1.476665 0.638582 2 6 0 1.069222 -0.973410 -0.783713 3 6 0 0.485940 1.006476 0.825626 4 6 0 0.452220 -0.429738 1.406292 5 1 0 1.082248 -2.471570 0.949337 6 1 0 1.295031 -1.569359 -1.670181 7 1 0 0.461470 1.679300 1.690579 8 1 0 -0.032927 -0.532903 2.365062 9 6 0 2.315577 -0.054388 -0.428545 10 1 0 3.153221 -0.133863 -1.122588 11 1 0 2.767045 -0.438837 0.524552 12 6 0 1.755545 1.303406 -0.095252 13 1 0 1.364898 1.664325 -1.087223 14 1 0 2.386126 2.106419 0.273210 15 6 0 -0.586501 1.065697 -0.309618 16 6 0 -0.367156 -0.326870 -1.005180 17 6 0 -2.467189 -0.283325 0.008570 18 1 0 -0.420355 1.962631 -0.943652 19 1 0 -0.842033 -0.527707 -1.972918 20 1 0 -3.116633 -0.354561 -0.875163 21 1 0 -2.940085 -0.522864 0.966258 22 8 0 -1.977436 1.098320 0.007273 23 8 0 -1.289252 -1.079333 -0.087002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1848482 1.1866404 1.0224274 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0612684113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.019671 -0.001877 -0.006066 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.266564161349E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9993 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 -0.009861728 -0.003754975 -0.000809591 2 6 0.002483203 -0.016892404 0.005504691 3 6 -0.002655918 0.011877511 0.003124939 4 6 -0.002565051 -0.006460544 0.004540414 5 1 0.008176937 0.001766040 0.000155551 6 1 -0.000327423 0.006722524 0.012121797 7 1 0.007896014 -0.005841573 -0.008635226 8 1 -0.008133440 -0.001436830 0.002764752 9 6 -0.001971896 0.006433157 0.004255600 10 1 0.005384619 -0.002213024 -0.009419506 11 1 -0.006186399 0.005854994 -0.003061646 12 6 0.020764614 -0.000453354 -0.002171346 13 1 -0.008114930 -0.010914956 -0.003768418 14 1 -0.005816380 0.003439028 0.007718408 15 6 -0.008225595 0.005575305 -0.006575447 16 6 0.001573421 0.003400411 0.005868005 17 6 -0.001229886 -0.003087667 -0.000467785 18 1 0.006431050 -0.000193359 0.000043374 19 1 -0.010235606 -0.003164863 -0.010991583 20 1 0.000539419 0.001684005 0.001546036 21 1 -0.000975585 -0.001888451 -0.000238600 22 8 -0.001762551 -0.001059669 0.010488392 23 8 0.014813111 0.010608693 -0.011992812 ------------------------------------------------------------------- Cartesian Forces: Max 0.020764614 RMS 0.006870523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456010 RMS 0.002983986 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 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 --- 0.00478 0.00632 0.00779 0.01071 0.01489 Eigenvalues --- 0.01657 0.02225 0.02458 0.02675 0.03220 Eigenvalues --- 0.03309 0.03429 0.03656 0.03801 0.04080 Eigenvalues --- 0.04299 0.04588 0.04775 0.05134 0.05516 Eigenvalues --- 0.05612 0.05770 0.06702 0.07098 0.07386 Eigenvalues --- 0.07614 0.07915 0.08277 0.08844 0.09023 Eigenvalues --- 0.09413 0.09615 0.09816 0.10694 0.11233 Eigenvalues --- 0.13817 0.15360 0.18154 0.20177 0.21453 Eigenvalues --- 0.22279 0.23430 0.24225 0.24663 0.25099 Eigenvalues --- 0.25165 0.25389 0.25664 0.25782 0.26397 Eigenvalues --- 0.26776 0.27264 0.28163 0.29549 0.29933 Eigenvalues --- 0.30292 0.30951 0.32451 0.34090 0.34147 Eigenvalues --- 0.42104 0.47491 0.64185 Eigenvectors required to have negative eigenvalues: D68 D74 D75 D70 D69 1 -0.25202 0.25148 0.24945 -0.24938 -0.23581 D76 D66 D24 D63 D27 1 0.23181 0.20671 -0.19418 0.18323 -0.18159 RFO step: Lambda0=1.957837959D-02 Lambda=-2.44581534D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10903755 RMS(Int)= 0.04028159 Iteration 2 RMS(Cart)= 0.04970668 RMS(Int)= 0.00553139 Iteration 3 RMS(Cart)= 0.00398615 RMS(Int)= 0.00445655 Iteration 4 RMS(Cart)= 0.00001844 RMS(Int)= 0.00445653 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00445653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88425 0.00208 0.00000 0.00796 0.00968 2.89394 R2 2.55949 0.00246 0.00000 0.01389 0.01545 2.57494 R3 2.02292 0.00012 0.00000 -0.00175 -0.00175 2.02117 R4 2.06315 0.00026 0.00000 0.00577 0.00577 2.06893 R5 3.00231 -0.00254 0.00000 0.00186 0.00340 3.00571 R6 3.00594 0.00098 0.00000 -0.01039 -0.01146 2.99448 R7 2.92817 -0.00028 0.00000 -0.00811 -0.00859 2.91958 R8 2.07133 0.00056 0.00000 0.00766 0.00766 2.07899 R9 3.01651 -0.00449 0.00000 -0.02139 -0.02096 2.99556 R10 2.95331 0.00052 0.00000 0.01540 0.01328 2.96658 R11 2.03990 0.00018 0.00000 -0.00259 -0.00259 2.03731 R12 2.06115 0.00074 0.00000 0.00580 0.00580 2.06695 R13 2.12123 0.00004 0.00000 -0.00521 -0.00521 2.11601 R14 2.84611 0.00398 0.00000 0.02572 0.02771 2.87382 R15 2.12699 -0.00070 0.00000 -0.01000 -0.01000 2.11699 R16 2.05122 0.00100 0.00000 0.01569 0.01569 2.06692 R17 2.97064 -0.00012 0.00000 -0.04741 -0.05216 2.91848 R18 2.09929 -0.00104 0.00000 -0.00178 -0.00178 2.09751 R19 2.69654 0.00221 0.00000 -0.01465 -0.01630 2.68024 R20 2.07212 -0.00002 0.00000 0.00439 0.00439 2.07651 R21 2.84057 0.00078 0.00000 0.02605 0.02678 2.86735 R22 2.07684 -0.00007 0.00000 -0.00659 -0.00659 2.07026 R23 2.06852 -0.00001 0.00000 0.00990 0.00990 2.07842 R24 2.77011 -0.00110 0.00000 -0.01862 -0.01820 2.75191 R25 2.69264 -0.00138 0.00000 -0.00168 0.00028 2.69292 A1 1.89279 0.00016 0.00000 -0.01174 -0.01207 1.88072 A2 2.14417 -0.00026 0.00000 -0.00085 -0.00170 2.14248 A3 2.23803 0.00035 0.00000 0.00486 0.00431 2.24234 A4 2.22427 -0.00219 0.00000 0.01187 0.01143 2.23571 A5 1.67209 -0.00086 0.00000 -0.02835 -0.02840 1.64369 A6 1.69826 0.00485 0.00000 0.04986 0.04959 1.74785 A7 1.91241 0.00025 0.00000 -0.01700 -0.01583 1.89659 A8 1.87086 -0.00169 0.00000 -0.02703 -0.02561 1.84526 A9 2.09948 -0.00007 0.00000 0.02291 0.01932 2.11880 A10 1.84705 -0.00069 0.00000 0.00114 0.00309 1.85014 A11 1.98877 0.00059 0.00000 -0.00103 -0.00147 1.98730 A12 1.86753 0.00490 0.00000 0.09583 0.09428 1.96181 A13 1.93779 0.00083 0.00000 0.00378 0.00241 1.94020 A14 2.13488 -0.00229 0.00000 -0.05580 -0.05533 2.07954 A15 1.69077 -0.00322 0.00000 -0.04379 -0.04541 1.64535 A16 2.09190 -0.00208 0.00000 -0.02609 -0.02790 2.06400 A17 2.16237 0.00099 0.00000 0.01012 0.01074 2.17311 A18 2.01662 0.00104 0.00000 0.01215 0.01285 2.02947 A19 2.00211 0.00011 0.00000 -0.00257 -0.00259 1.99952 A20 1.88306 0.00126 0.00000 0.01673 0.01734 1.90040 A21 1.85382 -0.00175 0.00000 0.00413 0.00232 1.85614 A22 1.77874 -0.00022 0.00000 -0.00137 -0.00147 1.77727 A23 2.08526 -0.00054 0.00000 -0.02690 -0.02593 2.05934 A24 1.84463 0.00170 0.00000 0.01641 0.01631 1.86094 A25 1.82938 0.00059 0.00000 -0.01025 -0.01230 1.81708 A26 1.86714 0.00149 0.00000 0.00876 0.00939 1.87653 A27 1.98650 -0.00085 0.00000 -0.01261 -0.01170 1.97480 A28 1.79580 0.00320 0.00000 0.05956 0.05909 1.85489 A29 1.83752 -0.00085 0.00000 0.00578 0.00530 1.84282 A30 1.76409 0.00127 0.00000 -0.00606 -0.00976 1.75433 A31 1.92043 -0.00064 0.00000 -0.01535 -0.01683 1.90360 A32 2.10418 -0.00132 0.00000 0.03019 0.03736 2.14154 A33 2.02844 0.00049 0.00000 0.04491 0.04997 2.07841 A34 1.82815 -0.00007 0.00000 -0.01293 -0.02154 1.80661 A35 1.82769 0.00032 0.00000 -0.03227 -0.02943 1.79825 A36 2.00916 -0.00204 0.00000 -0.04139 -0.04321 1.96595 A37 2.02584 0.00050 0.00000 0.00364 0.00695 2.03279 A38 1.83944 0.00324 0.00000 0.06440 0.07041 1.90985 A39 2.08556 0.00000 0.00000 0.04984 0.04953 2.13509 A40 1.65849 0.00067 0.00000 -0.00082 -0.00729 1.65120 A41 1.75355 -0.00127 0.00000 -0.07955 -0.07851 1.67504 A42 2.01978 0.00009 0.00000 0.00425 0.00400 2.02378 A43 1.83155 0.00133 0.00000 0.00171 0.00668 1.83823 A44 1.98054 -0.00071 0.00000 0.00875 0.01622 1.99676 A45 1.92983 -0.00060 0.00000 -0.01307 -0.00834 1.92149 A46 1.86877 0.00081 0.00000 -0.03434 -0.03277 1.83600 A47 1.82377 -0.00109 0.00000 0.03721 0.01608 1.83986 A48 1.88002 0.00209 0.00000 0.00419 -0.02729 1.85273 A49 1.84257 0.00335 0.00000 0.06500 0.04397 1.88654 A50 3.81588 -0.00025 0.00000 -0.02286 -0.02399 3.79189 A51 2.36251 -0.00382 0.00000 -0.07114 -0.07042 2.29209 D1 -3.03276 -0.00099 0.00000 0.00839 0.00912 -3.02364 D2 1.15378 0.00071 0.00000 0.05194 0.05130 1.20508 D3 -0.96875 0.00000 0.00000 0.02456 0.02816 -0.94059 D4 0.23576 -0.00302 0.00000 0.06769 0.06754 0.30330 D5 -1.86088 -0.00131 0.00000 0.11124 0.10972 -1.75116 D6 2.29977 -0.00202 0.00000 0.08386 0.08658 2.38635 D7 -0.13088 0.00172 0.00000 -0.02481 -0.02443 -0.15531 D8 2.83513 0.00145 0.00000 -0.05086 -0.05133 2.78380 D9 2.87492 0.00383 0.00000 -0.08890 -0.08792 2.78699 D10 -0.44225 0.00355 0.00000 -0.11495 -0.11483 -0.55708 D11 2.36220 0.00226 0.00000 0.03538 0.03655 2.39875 D12 0.39361 0.00167 0.00000 0.02783 0.02872 0.42233 D13 -1.57763 -0.00002 0.00000 -0.00047 0.00073 -1.57691 D14 0.03721 0.00519 0.00000 0.04617 0.04618 0.08339 D15 -1.93138 0.00460 0.00000 0.03863 0.03835 -1.89303 D16 2.38056 0.00291 0.00000 0.01032 0.01035 2.39092 D17 -2.14133 0.00743 0.00000 0.08191 0.08189 -2.05944 D18 2.17327 0.00684 0.00000 0.07437 0.07406 2.24732 D19 0.20203 0.00515 0.00000 0.04606 0.04606 0.24808 D20 1.35158 -0.00302 0.00000 0.08311 0.08051 1.43209 D21 -2.37321 -0.00549 0.00000 0.11958 0.11849 -2.25472 D22 -0.45065 -0.00477 0.00000 0.06515 0.07023 -0.38042 D23 -2.61135 -0.00368 0.00000 0.11120 0.10860 -2.50275 D24 -0.05296 -0.00615 0.00000 0.14767 0.14658 0.09363 D25 1.86960 -0.00543 0.00000 0.09324 0.09833 1.96793 D26 -0.41336 -0.00499 0.00000 0.08010 0.07749 -0.33588 D27 2.14503 -0.00746 0.00000 0.11657 0.11547 2.26050 D28 -2.21560 -0.00674 0.00000 0.06215 0.06721 -2.14838 D29 -2.82277 -0.00405 0.00000 -0.07216 -0.07166 -2.89443 D30 0.48022 -0.00383 0.00000 -0.04841 -0.04717 0.43305 D31 -0.68866 -0.00313 0.00000 -0.06725 -0.06736 -0.75602 D32 2.61434 -0.00290 0.00000 -0.04350 -0.04287 2.57146 D33 1.15838 -0.00398 0.00000 -0.06686 -0.06972 1.08866 D34 -1.82181 -0.00376 0.00000 -0.04311 -0.04523 -1.86704 D35 0.28301 0.00283 0.00000 0.11043 0.11013 0.39313 D36 2.18171 0.00721 0.00000 0.17588 0.17462 2.35633 D37 -2.07950 0.00665 0.00000 0.18158 0.18055 -1.89895 D38 2.36642 0.00294 0.00000 0.11394 0.11487 2.48129 D39 -2.01806 0.00733 0.00000 0.17939 0.17936 -1.83870 D40 0.00391 0.00677 0.00000 0.18509 0.18529 0.18920 D41 -1.67305 -0.00123 0.00000 0.02488 0.02754 -1.64551 D42 0.22565 0.00315 0.00000 0.09033 0.09203 0.31769 D43 2.24763 0.00259 0.00000 0.09603 0.09796 2.34559 D44 -0.71539 0.00036 0.00000 0.12493 0.12995 -0.58544 D45 -2.86925 -0.00063 0.00000 0.08330 0.08534 -2.78391 D46 1.28530 0.00057 0.00000 0.11885 0.11328 1.39858 D47 -2.84590 -0.00154 0.00000 0.07567 0.08146 -2.76444 D48 1.28343 -0.00252 0.00000 0.03404 0.03685 1.32027 D49 -0.84521 -0.00133 0.00000 0.06959 0.06478 -0.78043 D50 1.33835 0.00114 0.00000 0.13434 0.13585 1.47420 D51 -0.81551 0.00015 0.00000 0.09271 0.09124 -0.72427 D52 -2.94415 0.00135 0.00000 0.12826 0.11918 -2.82497 D53 0.75823 -0.00013 0.00000 -0.06980 -0.06915 0.68907 D54 -1.19203 -0.00317 0.00000 -0.09816 -0.09763 -1.28967 D55 3.05587 -0.00223 0.00000 -0.09332 -0.09296 2.96291 D56 1.10561 -0.00527 0.00000 -0.12168 -0.12144 0.98417 D57 -1.23943 -0.00155 0.00000 -0.09788 -0.09745 -1.33688 D58 3.09349 -0.00459 0.00000 -0.12624 -0.12593 2.96756 D59 -0.40205 0.00122 0.00000 -0.14562 -0.14214 -0.54419 D60 -2.93919 0.00363 0.00000 -0.16556 -0.16493 -3.10412 D61 1.51087 0.00472 0.00000 -0.08375 -0.07805 1.43282 D62 1.67568 0.00154 0.00000 -0.14609 -0.14447 1.53122 D63 -0.86146 0.00395 0.00000 -0.16603 -0.16725 -1.02871 D64 -2.69459 0.00504 0.00000 -0.08422 -0.08037 -2.77496 D65 -2.60051 0.00214 0.00000 -0.17105 -0.17019 -2.77070 D66 1.14553 0.00455 0.00000 -0.19098 -0.19297 0.95255 D67 -0.68760 0.00564 0.00000 -0.10918 -0.10609 -0.79369 D68 -1.61736 -0.00406 0.00000 0.32082 0.32427 -1.29309 D69 0.34983 -0.00319 0.00000 0.31946 0.31478 0.66461 D70 2.49287 -0.00252 0.00000 0.34890 0.34754 2.84041 D71 2.86316 -0.00495 0.00000 -0.15936 -0.16780 2.69536 D72 0.80743 -0.00380 0.00000 -0.13070 -0.13616 0.67127 D73 -1.30887 -0.00371 0.00000 -0.16518 -0.17052 -1.47938 D74 -1.92301 0.00083 0.00000 -0.42304 -0.41719 -2.34020 D75 2.17068 0.00022 0.00000 -0.42156 -0.42143 1.74925 D76 0.16544 0.00013 0.00000 -0.39549 -0.38803 -0.22259 D77 1.33878 0.00331 0.00000 0.35435 0.35243 1.69120 D78 -2.69410 0.00356 0.00000 0.33879 0.34323 -2.35086 D79 -0.64638 0.00271 0.00000 0.32629 0.32656 -0.31981 Item Value Threshold Converged? Maximum Force 0.007456 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.660641 0.001800 NO RMS Displacement 0.140007 0.001200 NO Predicted change in Energy= 1.799261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364321 1.000940 -0.188733 2 6 0 2.307049 1.208623 -1.704909 3 6 0 2.553903 -1.292759 -1.158281 4 6 0 2.606919 -0.320077 0.040899 5 1 0 2.068184 1.754467 0.510163 6 1 0 2.231835 2.152169 -2.255103 7 1 0 2.517470 -2.304224 -0.727059 8 1 0 3.006998 -0.716856 0.960030 9 6 0 0.944461 0.407081 -1.880242 10 1 0 0.226607 0.873970 -2.560732 11 1 0 0.386005 0.424979 -0.909862 12 6 0 1.329832 -1.042031 -2.133774 13 1 0 1.720575 -1.084095 -3.182840 14 1 0 0.565242 -1.821831 -2.073475 15 6 0 3.638401 -0.963176 -2.244405 16 6 0 3.697319 0.575545 -2.126043 17 6 0 5.580348 -0.477463 -1.115465 18 1 0 3.334804 -1.418812 -3.209921 19 1 0 4.340138 1.190401 -2.771175 20 1 0 6.536997 -0.152627 -1.539133 21 1 0 5.633717 -0.992313 -0.145026 22 8 0 4.994854 -1.357497 -2.117164 23 8 0 4.632091 0.570127 -0.930851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531406 0.000000 3 C 2.497402 2.572285 0.000000 4 C 1.362597 2.339807 1.544977 0.000000 5 H 1.069559 2.293806 3.507879 2.194123 0.000000 6 H 2.369128 1.094828 3.629638 3.394748 2.798508 7 H 3.352216 3.652474 1.100155 2.129460 4.266796 8 H 2.164143 3.361444 2.241473 1.078099 2.681639 9 C 2.286891 1.590552 2.449691 2.642595 2.965171 10 H 3.195672 2.274349 3.475325 3.722918 3.687421 11 H 2.183001 2.221848 2.777069 2.528145 2.571719 12 C 3.004510 2.490848 1.585181 2.623237 3.918669 13 H 3.704923 2.790124 2.199276 3.429551 4.670818 14 H 3.841480 3.514738 2.252169 3.300649 4.660893 15 C 3.115576 2.603895 1.569849 2.588464 4.175980 16 C 2.389773 1.584611 2.394687 2.585875 3.315648 17 C 3.658870 3.728916 3.134631 3.194249 4.467602 18 H 3.990565 3.197617 2.198845 3.507829 5.051044 19 H 3.257108 2.295802 3.458055 3.632265 4.030772 20 H 4.534922 4.446678 4.160527 4.239109 5.273226 21 H 3.829350 4.282999 3.256104 3.106119 4.548308 22 O 4.025018 3.738880 2.623336 3.381672 5.015233 23 O 2.424689 2.532324 2.800167 2.416212 3.170615 6 7 8 9 10 6 H 0.000000 7 H 4.719740 0.000000 8 H 4.378272 2.367624 0.000000 9 C 2.200724 3.339965 3.685707 0.000000 10 H 2.397529 4.325659 4.759944 1.093785 0.000000 11 H 2.863555 3.467723 3.416122 1.119746 1.718246 12 C 3.321332 2.232142 3.534154 1.520762 2.251768 13 H 3.405215 2.855629 4.353518 2.126669 2.540271 14 H 4.313143 2.420069 4.047875 2.269184 2.760333 15 C 3.418175 2.314570 3.275324 3.044262 3.887867 16 C 2.156396 3.412077 3.416240 2.768939 3.510535 17 C 4.407525 3.587358 3.314682 4.781082 5.707688 18 H 3.857476 2.759818 4.241308 3.288719 3.916527 19 H 2.374083 4.439925 4.397361 3.596939 4.131048 20 H 4.935495 4.630921 4.361773 5.630815 6.474456 21 H 5.090481 3.430870 2.862985 5.192148 6.209307 22 O 4.468899 2.994347 3.719020 4.424426 5.283217 23 O 3.165079 3.574219 2.805830 3.811370 4.707135 11 12 13 14 15 11 H 0.000000 12 C 2.130936 0.000000 13 H 3.037237 1.120263 0.000000 14 H 2.536587 1.093765 1.763445 0.000000 15 C 3.779690 2.312564 2.138537 3.195437 0.000000 16 C 3.530802 2.867335 2.789040 3.944627 1.544391 17 C 5.276160 4.407105 4.420395 5.279810 2.298168 18 H 4.169562 2.306506 1.648789 3.020664 1.109954 19 H 4.436837 3.801576 3.493553 4.879566 2.325471 20 H 6.210017 5.315939 5.173715 6.223634 3.091319 21 H 5.489278 4.741415 4.954737 5.486024 2.896468 22 O 5.086874 3.678611 3.454174 4.454097 1.418324 23 O 4.248618 3.866651 4.035447 4.854514 2.250302 16 17 18 19 20 16 C 0.000000 17 C 2.382413 0.000000 18 H 2.298623 3.211752 0.000000 19 H 1.098844 2.657304 2.830404 0.000000 20 H 2.989727 1.095532 3.827375 2.854442 0.000000 21 H 3.183119 1.099850 3.854930 3.651609 1.861322 22 O 2.328160 1.456250 1.988377 2.710750 2.040597 23 O 1.517337 1.425033 3.291351 1.963866 2.126275 21 22 23 21 H 0.000000 22 O 2.104954 0.000000 23 O 2.015439 2.292306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995815 -1.524585 0.489761 2 6 0 1.102370 -0.849065 -0.880466 3 6 0 0.392586 0.863398 0.902881 4 6 0 0.511140 -0.604441 1.370157 5 1 0 1.420828 -2.484043 0.696551 6 1 0 1.355201 -1.307750 -1.841888 7 1 0 0.237827 1.460233 1.814023 8 1 0 0.037376 -0.846635 2.307807 9 6 0 2.294403 0.109563 -0.444638 10 1 0 3.091555 0.210166 -1.186793 11 1 0 2.838931 -0.357163 0.415296 12 6 0 1.649491 1.380139 0.086814 13 1 0 1.265916 1.935303 -0.807419 14 1 0 2.256060 2.101082 0.642365 15 6 0 -0.603669 1.030135 -0.298827 16 6 0 -0.377717 -0.305956 -1.039738 17 6 0 -2.430930 -0.283014 0.168435 18 1 0 -0.382112 1.982522 -0.824060 19 1 0 -0.890582 -0.550409 -1.980307 20 1 0 -3.307597 -0.459012 -0.464549 21 1 0 -2.586237 -0.404683 1.250446 22 8 0 -2.010617 1.079699 -0.126545 23 8 0 -1.306645 -1.101781 -0.141925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1681763 1.1837696 1.0254089 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.9087868201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 -0.039380 -0.005050 -0.018642 Ang= -5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.222792577940E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9994 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 -0.001561813 -0.013856695 -0.005191223 2 6 0.000696445 -0.009847125 0.010199645 3 6 -0.002824893 -0.003325572 0.000808461 4 6 0.003868143 0.006378054 -0.004416130 5 1 0.010104304 0.003006077 0.000984413 6 1 -0.001370599 0.007735938 0.013883621 7 1 0.006383593 -0.003695206 -0.007577381 8 1 -0.009795263 -0.001783778 0.002947749 9 6 0.000501252 -0.001471842 -0.006710343 10 1 0.006360370 -0.002301575 -0.007767537 11 1 -0.004269907 0.004148925 -0.003283394 12 6 0.003327203 0.003598296 0.006319442 13 1 -0.010086834 -0.006755208 -0.002904904 14 1 -0.002989435 0.005687364 0.005681554 15 6 -0.005706635 0.001598195 -0.004374555 16 6 0.004527363 0.006567953 0.009275710 17 6 0.001423957 -0.006959941 0.000316607 18 1 0.006815718 0.000979843 -0.004521090 19 1 -0.012404627 -0.003006798 -0.015025774 20 1 -0.000901016 0.003372787 0.000495727 21 1 0.002261310 -0.000953383 -0.000248645 22 8 0.003094944 -0.006425833 0.016004120 23 8 0.002546419 0.017309525 -0.004896074 ------------------------------------------------------------------- Cartesian Forces: Max 0.017309525 RMS 0.006553753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008253992 RMS 0.003357449 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00325 0.00706 0.00735 0.01065 0.01487 Eigenvalues --- 0.01657 0.02225 0.02462 0.02679 0.03223 Eigenvalues --- 0.03295 0.03433 0.03656 0.03801 0.04065 Eigenvalues --- 0.04303 0.04598 0.04780 0.05134 0.05517 Eigenvalues --- 0.05628 0.05769 0.06672 0.07131 0.07436 Eigenvalues --- 0.07665 0.07945 0.08270 0.08822 0.09020 Eigenvalues --- 0.09247 0.09540 0.09854 0.10874 0.11258 Eigenvalues --- 0.13783 0.15416 0.18076 0.20289 0.22237 Eigenvalues --- 0.22524 0.23500 0.24261 0.25087 0.25106 Eigenvalues --- 0.25185 0.25389 0.25691 0.25820 0.26698 Eigenvalues --- 0.27000 0.27343 0.28450 0.29551 0.29925 Eigenvalues --- 0.30250 0.31565 0.32695 0.33964 0.34196 Eigenvalues --- 0.42181 0.47520 0.64204 Eigenvectors required to have negative eigenvalues: D75 D76 D74 D69 D77 1 0.22714 0.22151 0.21505 -0.18718 -0.18441 D79 D40 D30 D68 D70 1 -0.18235 -0.17906 0.17536 -0.17517 -0.17392 RFO step: Lambda0=1.027209329D-02 Lambda=-3.09339140D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12093861 RMS(Int)= 0.03442109 Iteration 2 RMS(Cart)= 0.03359124 RMS(Int)= 0.00514099 Iteration 3 RMS(Cart)= 0.00223328 RMS(Int)= 0.00488770 Iteration 4 RMS(Cart)= 0.00000545 RMS(Int)= 0.00488769 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00488769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89394 -0.00496 0.00000 -0.01328 -0.01206 2.88188 R2 2.57494 -0.00636 0.00000 -0.01235 -0.01191 2.56303 R3 2.02117 -0.00004 0.00000 0.00139 0.00139 2.02257 R4 2.06893 -0.00022 0.00000 0.00150 0.00150 2.07042 R5 3.00571 0.00062 0.00000 -0.01274 -0.01041 2.99530 R6 2.99448 -0.00326 0.00000 0.01018 0.01016 3.00464 R7 2.91958 -0.00034 0.00000 -0.00384 -0.00448 2.91510 R8 2.07899 0.00022 0.00000 -0.00017 -0.00017 2.07882 R9 2.99556 0.00494 0.00000 0.01779 0.01771 3.01327 R10 2.96658 0.00103 0.00000 -0.01367 -0.01607 2.95052 R11 2.03731 -0.00047 0.00000 0.00118 0.00118 2.03849 R12 2.06695 -0.00032 0.00000 -0.00230 -0.00230 2.06466 R13 2.11601 -0.00065 0.00000 0.00070 0.00070 2.11671 R14 2.87382 -0.00232 0.00000 -0.01056 -0.00732 2.86650 R15 2.11699 -0.00054 0.00000 -0.00466 -0.00466 2.11233 R16 2.06692 -0.00165 0.00000 -0.00250 -0.00250 2.06441 R17 2.91848 0.00465 0.00000 0.05678 0.04627 2.96475 R18 2.09751 0.00167 0.00000 -0.00579 -0.00579 2.09172 R19 2.68024 0.00644 0.00000 0.03165 0.02773 2.70798 R20 2.07651 -0.00012 0.00000 0.00018 0.00018 2.07670 R21 2.86735 -0.00045 0.00000 -0.04367 -0.04269 2.82466 R22 2.07026 0.00002 0.00000 0.00399 0.00399 2.07425 R23 2.07842 0.00034 0.00000 -0.00426 -0.00426 2.07416 R24 2.75191 0.00289 0.00000 -0.00364 0.00034 2.75226 R25 2.69292 0.00733 0.00000 -0.01357 -0.00748 2.68544 A1 1.88072 0.00141 0.00000 0.00727 0.00670 1.88742 A2 2.14248 -0.00065 0.00000 -0.00230 -0.00230 2.14018 A3 2.24234 -0.00074 0.00000 0.00082 0.00113 2.24347 A4 2.23571 -0.00176 0.00000 -0.02393 -0.02485 2.21085 A5 1.64369 0.00277 0.00000 0.02725 0.02727 1.67096 A6 1.74785 -0.00310 0.00000 0.00605 0.00717 1.75502 A7 1.89659 -0.00014 0.00000 0.01280 0.01487 1.91145 A8 1.84526 0.00119 0.00000 -0.00937 -0.00736 1.83789 A9 2.11880 0.00091 0.00000 -0.01578 -0.02155 2.09724 A10 1.85014 0.00302 0.00000 0.00918 0.00962 1.85976 A11 1.98730 -0.00290 0.00000 0.04374 0.04316 2.03046 A12 1.96181 -0.00512 0.00000 -0.05689 -0.05942 1.90240 A13 1.94020 0.00022 0.00000 -0.03303 -0.03094 1.90926 A14 2.07954 -0.00116 0.00000 0.02945 0.03250 2.11205 A15 1.64535 0.00563 0.00000 0.01061 0.00919 1.65455 A16 2.06400 0.00294 0.00000 0.00294 0.00125 2.06525 A17 2.17311 -0.00139 0.00000 -0.00175 -0.00185 2.17126 A18 2.02947 -0.00126 0.00000 -0.00862 -0.00806 2.02141 A19 1.99952 -0.00013 0.00000 0.01448 0.01590 2.01542 A20 1.90040 -0.00238 0.00000 0.00148 0.00102 1.90142 A21 1.85614 0.00300 0.00000 -0.02141 -0.02323 1.83291 A22 1.77727 0.00123 0.00000 -0.00831 -0.00856 1.76871 A23 2.05934 -0.00166 0.00000 0.01141 0.01219 2.07152 A24 1.86094 -0.00050 0.00000 0.00250 0.00281 1.86374 A25 1.81708 -0.00001 0.00000 -0.00994 -0.01367 1.80341 A26 1.87653 0.00219 0.00000 0.01339 0.01334 1.88988 A27 1.97480 0.00034 0.00000 -0.01108 -0.00929 1.96552 A28 1.85489 -0.00041 0.00000 -0.00369 -0.00319 1.85170 A29 1.84282 -0.00034 0.00000 -0.00561 -0.00590 1.83692 A30 1.75433 0.00010 0.00000 0.01129 0.00816 1.76249 A31 1.90360 0.00097 0.00000 0.03433 0.03361 1.93721 A32 2.14154 -0.00284 0.00000 -0.08757 -0.07666 2.06487 A33 2.07841 -0.00195 0.00000 -0.01944 -0.01569 2.06272 A34 1.80661 0.00064 0.00000 0.04810 0.03597 1.84258 A35 1.79825 0.00248 0.00000 0.00502 0.00740 1.80566 A36 1.96595 0.00118 0.00000 0.02747 0.02371 1.98965 A37 2.03279 0.00081 0.00000 -0.02317 -0.02095 2.01184 A38 1.90985 -0.00467 0.00000 -0.04780 -0.04031 1.86954 A39 2.13509 -0.00264 0.00000 -0.04718 -0.04807 2.08701 A40 1.65120 0.00307 0.00000 0.05157 0.04222 1.69342 A41 1.67504 0.00218 0.00000 0.06391 0.06713 1.74217 A42 2.02378 -0.00033 0.00000 -0.00220 -0.00227 2.02151 A43 1.83823 0.00056 0.00000 0.00382 0.00721 1.84544 A44 1.99676 -0.00351 0.00000 -0.02746 -0.02065 1.97611 A45 1.92149 0.00090 0.00000 -0.01551 -0.01173 1.90976 A46 1.83600 0.00152 0.00000 0.02880 0.02890 1.86490 A47 1.83986 0.00108 0.00000 0.01282 -0.00274 1.83711 A48 1.85273 -0.00008 0.00000 0.07796 0.04314 1.89587 A49 1.88654 0.00017 0.00000 0.01298 0.00067 1.88721 A50 3.79189 0.00032 0.00000 -0.02103 -0.02295 3.76893 A51 2.29209 -0.00158 0.00000 0.00783 0.00853 2.30062 D1 -3.02364 -0.00185 0.00000 0.01383 0.01499 -3.00865 D2 1.20508 -0.00335 0.00000 -0.01696 -0.01744 1.18764 D3 -0.94059 -0.00439 0.00000 -0.00895 -0.00402 -0.94461 D4 0.30330 -0.00192 0.00000 -0.01641 -0.01667 0.28663 D5 -1.75116 -0.00342 0.00000 -0.04721 -0.04910 -1.80027 D6 2.38635 -0.00446 0.00000 -0.03919 -0.03567 2.35067 D7 -0.15531 0.00301 0.00000 -0.00557 -0.00553 -0.16084 D8 2.78380 0.00464 0.00000 -0.05130 -0.05317 2.73063 D9 2.78699 0.00312 0.00000 0.02658 0.02816 2.81515 D10 -0.55708 0.00475 0.00000 -0.01915 -0.01948 -0.57656 D11 2.39875 0.00393 0.00000 -0.04074 -0.04035 2.35841 D12 0.42233 0.00401 0.00000 -0.03963 -0.03948 0.38285 D13 -1.57691 0.00420 0.00000 -0.03232 -0.03150 -1.60841 D14 0.08339 0.00452 0.00000 -0.03324 -0.03333 0.05007 D15 -1.89303 0.00460 0.00000 -0.03214 -0.03246 -1.92549 D16 2.39092 0.00479 0.00000 -0.02482 -0.02449 2.36643 D17 -2.05944 0.00224 0.00000 -0.01950 -0.01975 -2.07919 D18 2.24732 0.00232 0.00000 -0.01840 -0.01888 2.22844 D19 0.24808 0.00251 0.00000 -0.01109 -0.01091 0.23718 D20 1.43209 -0.00169 0.00000 -0.11029 -0.11339 1.31870 D21 -2.25472 -0.00362 0.00000 -0.19573 -0.19883 -2.45355 D22 -0.38042 -0.00345 0.00000 -0.15923 -0.15255 -0.53297 D23 -2.50275 -0.00488 0.00000 -0.13968 -0.14203 -2.64477 D24 0.09363 -0.00681 0.00000 -0.22512 -0.22747 -0.13384 D25 1.96793 -0.00664 0.00000 -0.18862 -0.18119 1.78674 D26 -0.33588 -0.00328 0.00000 -0.14245 -0.14413 -0.48000 D27 2.26050 -0.00521 0.00000 -0.22789 -0.22957 2.03093 D28 -2.14838 -0.00504 0.00000 -0.19139 -0.18329 -2.33168 D29 -2.89443 -0.00277 0.00000 0.09835 0.09572 -2.79871 D30 0.43305 -0.00420 0.00000 0.13966 0.13870 0.57174 D31 -0.75602 -0.00217 0.00000 0.09051 0.09105 -0.66497 D32 2.57146 -0.00360 0.00000 0.13182 0.13403 2.70549 D33 1.08866 0.00018 0.00000 0.09495 0.08970 1.17836 D34 -1.86704 -0.00125 0.00000 0.13626 0.13267 -1.73437 D35 0.39313 0.00139 0.00000 -0.12528 -0.12600 0.26713 D36 2.35633 0.00181 0.00000 -0.12846 -0.13044 2.22589 D37 -1.89895 0.00297 0.00000 -0.13310 -0.13453 -2.03349 D38 2.48129 0.00344 0.00000 -0.10696 -0.10661 2.37467 D39 -1.83870 0.00386 0.00000 -0.11014 -0.11105 -1.94975 D40 0.18920 0.00502 0.00000 -0.11479 -0.11514 0.07406 D41 -1.64551 0.00510 0.00000 -0.07976 -0.07634 -1.72185 D42 0.31769 0.00552 0.00000 -0.08295 -0.08077 0.23692 D43 2.34559 0.00668 0.00000 -0.08759 -0.08487 2.26072 D44 -0.58544 -0.00300 0.00000 -0.15592 -0.15173 -0.73717 D45 -2.78391 -0.00125 0.00000 -0.15615 -0.15489 -2.93880 D46 1.39858 -0.00348 0.00000 -0.12777 -0.13685 1.26172 D47 -2.76444 -0.00139 0.00000 -0.14048 -0.13625 -2.90069 D48 1.32027 0.00036 0.00000 -0.14071 -0.13941 1.18087 D49 -0.78043 -0.00187 0.00000 -0.11233 -0.12137 -0.90180 D50 1.47420 -0.00497 0.00000 -0.11868 -0.11725 1.35695 D51 -0.72427 -0.00321 0.00000 -0.11892 -0.12041 -0.84467 D52 -2.82497 -0.00545 0.00000 -0.09053 -0.10237 -2.92734 D53 0.68907 -0.00440 0.00000 0.08919 0.08712 0.77619 D54 -1.28967 -0.00667 0.00000 0.07997 0.07931 -1.21036 D55 2.96291 -0.00313 0.00000 0.09885 0.09756 3.06047 D56 0.98417 -0.00541 0.00000 0.08963 0.08974 1.07391 D57 -1.33688 -0.00286 0.00000 0.09651 0.09558 -1.24131 D58 2.96756 -0.00514 0.00000 0.08729 0.08776 3.05533 D59 -0.54419 0.00468 0.00000 0.16896 0.17052 -0.37367 D60 -3.10412 0.00541 0.00000 0.24953 0.24890 -2.85522 D61 1.43282 0.00129 0.00000 0.14816 0.15353 1.58635 D62 1.53122 0.00496 0.00000 0.21033 0.21047 1.74169 D63 -1.02871 0.00568 0.00000 0.29090 0.28885 -0.73987 D64 -2.77496 0.00156 0.00000 0.18953 0.19348 -2.58148 D65 -2.77070 0.00753 0.00000 0.24102 0.23720 -2.53350 D66 0.95255 0.00825 0.00000 0.32159 0.31558 1.26813 D67 -0.79369 0.00413 0.00000 0.22022 0.22021 -0.57348 D68 -1.29309 -0.00334 0.00000 -0.37486 -0.36768 -1.66077 D69 0.66461 -0.00419 0.00000 -0.36778 -0.37045 0.29416 D70 2.84041 -0.00498 0.00000 -0.36579 -0.36793 2.47248 D71 2.69536 -0.00276 0.00000 0.05359 0.04019 2.73555 D72 0.67127 -0.00416 0.00000 0.01384 0.00787 0.67915 D73 -1.47938 -0.00238 0.00000 0.04220 0.03378 -1.44560 D74 -2.34020 0.00383 0.00000 0.37301 0.37877 -1.96143 D75 1.74925 0.00333 0.00000 0.38254 0.38394 2.13319 D76 -0.22259 0.00061 0.00000 0.34965 0.35728 0.13469 D77 1.69120 0.00209 0.00000 -0.22463 -0.22521 1.46599 D78 -2.35086 0.00038 0.00000 -0.22403 -0.22009 -2.57096 D79 -0.31981 0.00254 0.00000 -0.22313 -0.22168 -0.54150 Item Value Threshold Converged? Maximum Force 0.008254 0.000450 NO RMS Force 0.003357 0.000300 NO Maximum Displacement 0.690975 0.001800 NO RMS Displacement 0.139690 0.001200 NO Predicted change in Energy=-1.446821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379060 0.938610 -0.150734 2 6 0 2.316361 1.187999 -1.653923 3 6 0 2.446822 -1.336173 -1.163496 4 6 0 2.562163 -0.390255 0.049586 5 1 0 2.151498 1.696531 0.569894 6 1 0 2.292869 2.161928 -2.155217 7 1 0 2.268939 -2.343789 -0.759509 8 1 0 2.995960 -0.818405 0.939613 9 6 0 0.936311 0.442138 -1.880907 10 1 0 0.218653 0.965060 -2.517480 11 1 0 0.380513 0.402058 -0.909237 12 6 0 1.313571 -0.985267 -2.228954 13 1 0 1.785234 -0.943024 -3.241487 14 1 0 0.548995 -1.762282 -2.300354 15 6 0 3.633802 -1.058660 -2.139132 16 6 0 3.677106 0.509488 -2.118744 17 6 0 5.632816 -0.363870 -1.124718 18 1 0 3.475158 -1.564697 -3.110708 19 1 0 4.224763 1.047273 -2.905209 20 1 0 6.444536 -0.090635 -1.811212 21 1 0 5.939881 -0.645630 -0.109315 22 8 0 4.945916 -1.484802 -1.751516 23 8 0 4.647142 0.650943 -0.990343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525026 0.000000 3 C 2.490966 2.574681 0.000000 4 C 1.356295 2.335219 1.542605 0.000000 5 H 1.070296 2.287170 3.505588 2.189530 0.000000 6 H 2.349870 1.095621 3.639220 3.383388 2.768178 7 H 3.340191 3.643591 1.100063 2.134692 4.255031 8 H 2.157898 3.348723 2.234435 1.078722 2.678566 9 C 2.306839 1.585045 2.441047 2.657645 3.009419 10 H 3.204613 2.279432 3.477597 3.730783 3.715214 11 H 2.203952 2.218055 2.712144 2.511313 2.645728 12 C 3.025817 2.461572 1.594552 2.665477 3.965818 13 H 3.666869 2.709929 2.215923 3.426417 4.650594 14 H 3.907022 3.499373 2.252946 3.384896 4.771763 15 C 3.084994 2.649256 1.561346 2.526987 4.138493 16 C 2.396275 1.589988 2.415070 2.598902 3.311393 17 C 3.637585 3.699625 3.331281 3.287643 4.385947 18 H 4.028576 3.323007 2.213896 3.492898 5.092594 19 H 3.317463 2.286377 3.446078 3.682600 4.098330 20 H 4.510502 4.324521 4.237053 4.315689 5.224348 21 H 3.897560 4.344872 3.713436 3.391084 4.505429 22 O 3.876103 3.750727 2.571639 3.181868 4.828933 23 O 2.435548 2.482199 2.969852 2.551996 3.123433 6 7 8 9 10 6 H 0.000000 7 H 4.716997 0.000000 8 H 4.353699 2.396324 0.000000 9 C 2.207526 3.285547 3.713012 0.000000 10 H 2.422003 4.271138 4.779715 1.092568 0.000000 11 H 2.882137 3.335903 3.427585 1.120116 1.711612 12 C 3.296862 2.217562 3.591391 1.516887 2.255187 13 H 3.328423 2.890732 4.354651 2.119085 2.572771 14 H 4.296694 2.381294 4.168444 2.277151 2.755842 15 C 3.488631 2.327609 3.153289 3.097666 3.987710 16 C 2.155922 3.460006 3.403058 2.751919 3.511044 17 C 4.312404 3.920348 3.379507 4.824793 5.746216 18 H 4.024737 2.755011 4.146285 3.462014 4.166104 19 H 2.353117 4.464144 4.446725 3.497041 4.025669 20 H 4.735897 4.859876 4.470947 5.534370 6.354127 21 H 5.036745 4.096622 3.129979 5.418255 6.412958 22 O 4.527722 2.981299 3.389481 4.450480 5.379177 23 O 3.030282 3.831130 2.934300 3.821907 4.694926 11 12 13 14 15 11 H 0.000000 12 C 2.130005 0.000000 13 H 3.036754 1.117799 0.000000 14 H 2.578364 1.092440 1.756474 0.000000 15 C 3.772297 2.323129 2.155403 3.168140 0.000000 16 C 3.513114 2.798703 2.636195 3.870271 1.568878 17 C 5.312227 4.501261 4.429449 5.402121 2.346876 18 H 4.276848 2.405346 1.805388 3.042720 1.106888 19 H 4.379322 3.614358 3.166333 4.665910 2.317555 20 H 6.150503 5.225101 4.947863 6.147444 2.990791 21 H 5.713501 5.100095 5.211530 5.925303 3.099799 22 O 5.011245 3.697488 3.536022 4.439722 1.432999 23 O 4.274651 3.914593 3.974783 4.933010 2.295499 16 17 18 19 20 16 C 0.000000 17 C 2.361280 0.000000 18 H 2.308034 3.168853 0.000000 19 H 1.098940 2.672842 2.725165 0.000000 20 H 2.848402 1.097644 3.560724 2.723794 0.000000 21 H 3.239175 1.097598 3.990978 3.691148 1.859880 22 O 2.392055 1.456432 2.004225 2.874451 2.047713 23 O 1.494747 1.421075 3.283071 2.000549 2.110542 21 22 23 21 H 0.000000 22 O 2.094994 0.000000 23 O 2.031867 2.286931 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885836 -1.471523 0.684083 2 6 0 1.063124 -0.978583 -0.748147 3 6 0 0.500750 0.985835 0.818308 4 6 0 0.479899 -0.424021 1.444011 5 1 0 1.197020 -2.445001 1.001949 6 1 0 1.269237 -1.593672 -1.631079 7 1 0 0.492488 1.700200 1.654820 8 1 0 -0.061478 -0.518071 2.372292 9 6 0 2.313550 -0.053324 -0.443682 10 1 0 3.137384 -0.126737 -1.157554 11 1 0 2.806272 -0.406246 0.498301 12 6 0 1.727673 1.313797 -0.145900 13 1 0 1.320256 1.694079 -1.114854 14 1 0 2.358728 2.119435 0.236387 15 6 0 -0.575303 1.056813 -0.310795 16 6 0 -0.364708 -0.330729 -1.012049 17 6 0 -2.483317 -0.266850 0.028651 18 1 0 -0.452505 1.973738 -0.918554 19 1 0 -0.777948 -0.499231 -2.016294 20 1 0 -3.204683 -0.282334 -0.798522 21 1 0 -2.882322 -0.532499 1.016045 22 8 0 -1.956849 1.090522 0.068256 23 8 0 -1.354085 -1.099541 -0.196984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1632073 1.1733233 1.0173727 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0980925034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 0.039860 0.002200 0.017855 Ang= 5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.352723820400E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9991 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 -0.002113028 -0.009233904 -0.003796689 2 6 0.000592179 -0.008838984 0.003750483 3 6 -0.001006342 -0.000648193 -0.002790873 4 6 0.003517253 0.000658455 -0.003626410 5 1 0.009767273 0.002350145 0.000865937 6 1 -0.001717572 0.006690922 0.013191394 7 1 0.008737306 -0.004071074 -0.006286043 8 1 -0.010966526 -0.002219051 0.004206934 9 6 -0.000510299 -0.000777418 -0.004861883 10 1 0.006722664 -0.001422402 -0.008809024 11 1 -0.004243706 0.004212130 -0.002713319 12 6 0.006420544 0.003162609 0.009420414 13 1 -0.008608687 -0.006714561 -0.003880731 14 1 -0.004303597 0.005536181 0.006173567 15 6 0.001162161 0.005079665 0.005455361 16 6 0.006169690 0.000197240 0.004300249 17 6 -0.003409942 -0.005853502 -0.000454194 18 1 0.004730740 0.001193126 -0.001724330 19 1 -0.010341223 -0.004263614 -0.009745089 20 1 0.000290512 0.002144652 0.000472575 21 1 -0.000072469 -0.000271462 -0.000066552 22 8 -0.002214793 -0.000682454 0.006155965 23 8 0.001397861 0.013771496 -0.005237742 ------------------------------------------------------------------- Cartesian Forces: Max 0.013771496 RMS 0.005461720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006241866 RMS 0.002748983 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00453 0.00638 0.00773 0.01070 0.01487 Eigenvalues --- 0.01661 0.02223 0.02464 0.02684 0.03222 Eigenvalues --- 0.03319 0.03455 0.03662 0.03803 0.04110 Eigenvalues --- 0.04302 0.04588 0.04790 0.05164 0.05556 Eigenvalues --- 0.05630 0.05777 0.06738 0.07146 0.07447 Eigenvalues --- 0.07647 0.07916 0.08287 0.08859 0.09041 Eigenvalues --- 0.09252 0.09513 0.09928 0.10830 0.11246 Eigenvalues --- 0.13957 0.15431 0.18366 0.20241 0.21851 Eigenvalues --- 0.22318 0.23418 0.24275 0.24776 0.25105 Eigenvalues --- 0.25202 0.25489 0.25688 0.25793 0.26715 Eigenvalues --- 0.26884 0.27316 0.28272 0.29536 0.29956 Eigenvalues --- 0.30328 0.31126 0.32520 0.34161 0.34311 Eigenvalues --- 0.42126 0.47579 0.64219 Eigenvectors required to have negative eigenvalues: D75 D74 D76 D77 D79 1 0.27250 0.26701 0.26661 -0.25271 -0.24206 D78 D70 D69 D68 D40 1 -0.23388 -0.19614 -0.19189 -0.18271 -0.17227 RFO step: Lambda0=1.457897045D-02 Lambda=-2.56853987D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11029870 RMS(Int)= 0.04525083 Iteration 2 RMS(Cart)= 0.06220701 RMS(Int)= 0.00663680 Iteration 3 RMS(Cart)= 0.00559047 RMS(Int)= 0.00514241 Iteration 4 RMS(Cart)= 0.00003820 RMS(Int)= 0.00514232 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00514232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88188 -0.00181 0.00000 0.00197 0.00299 2.88487 R2 2.56303 -0.00183 0.00000 -0.00571 -0.00491 2.55811 R3 2.02257 0.00017 0.00000 0.00178 0.00178 2.02435 R4 2.07042 -0.00005 0.00000 0.00134 0.00134 2.07176 R5 2.99530 -0.00065 0.00000 -0.01386 -0.01215 2.98315 R6 3.00464 -0.00324 0.00000 -0.00494 -0.00516 2.99949 R7 2.91510 -0.00160 0.00000 -0.00980 -0.01001 2.90509 R8 2.07882 0.00001 0.00000 -0.00164 -0.00164 2.07718 R9 3.01327 0.00178 0.00000 0.00704 0.00767 3.02093 R10 2.95052 -0.00137 0.00000 -0.02699 -0.02934 2.92117 R11 2.03849 -0.00006 0.00000 0.00232 0.00232 2.04081 R12 2.06466 0.00004 0.00000 -0.00152 -0.00152 2.06313 R13 2.11671 -0.00040 0.00000 -0.00284 -0.00284 2.11387 R14 2.86650 -0.00282 0.00000 -0.01213 -0.00950 2.85700 R15 2.11233 -0.00037 0.00000 0.00218 0.00218 2.11451 R16 2.06441 -0.00133 0.00000 -0.00657 -0.00657 2.05785 R17 2.96475 -0.00108 0.00000 0.01267 0.00613 2.97088 R18 2.09172 0.00029 0.00000 0.00039 0.00039 2.09211 R19 2.70798 -0.00161 0.00000 -0.00380 -0.00642 2.70155 R20 2.07670 -0.00027 0.00000 -0.00121 -0.00121 2.07548 R21 2.82466 -0.00315 0.00000 -0.04090 -0.03998 2.78468 R22 2.07425 0.00045 0.00000 0.00933 0.00933 2.08358 R23 2.07416 -0.00001 0.00000 -0.00763 -0.00763 2.06653 R24 2.75226 0.00047 0.00000 0.01698 0.01821 2.77047 R25 2.68544 0.00223 0.00000 -0.00335 0.00007 2.68551 A1 1.88742 0.00096 0.00000 0.01624 0.01578 1.90320 A2 2.14018 -0.00056 0.00000 -0.01254 -0.01227 2.12790 A3 2.24347 -0.00035 0.00000 -0.00288 -0.00248 2.24099 A4 2.21085 -0.00166 0.00000 -0.05289 -0.05359 2.15726 A5 1.67096 0.00255 0.00000 0.03370 0.03411 1.70507 A6 1.75502 -0.00263 0.00000 -0.00934 -0.00934 1.74568 A7 1.91145 -0.00033 0.00000 0.02671 0.02868 1.94014 A8 1.83789 0.00155 0.00000 0.01104 0.01244 1.85033 A9 2.09724 0.00025 0.00000 -0.01922 -0.02322 2.07403 A10 1.85976 0.00183 0.00000 0.00343 0.00394 1.86370 A11 2.03046 -0.00217 0.00000 0.00696 0.00662 2.03709 A12 1.90240 -0.00315 0.00000 -0.06097 -0.06291 1.83948 A13 1.90926 0.00084 0.00000 0.00184 0.00274 1.91200 A14 2.11205 -0.00117 0.00000 0.03137 0.03392 2.14597 A15 1.65455 0.00356 0.00000 0.02048 0.01791 1.67245 A16 2.06525 0.00099 0.00000 0.00097 -0.00021 2.06505 A17 2.17126 -0.00021 0.00000 0.00060 0.00057 2.17183 A18 2.02141 -0.00048 0.00000 -0.00513 -0.00438 2.01702 A19 2.01542 -0.00034 0.00000 0.00590 0.00654 2.02196 A20 1.90142 -0.00121 0.00000 -0.00749 -0.00775 1.89367 A21 1.83291 0.00097 0.00000 -0.03836 -0.03962 1.79329 A22 1.76871 0.00121 0.00000 0.02758 0.02733 1.79603 A23 2.07152 -0.00065 0.00000 0.01155 0.01177 2.08329 A24 1.86374 -0.00014 0.00000 0.00288 0.00262 1.86636 A25 1.80341 0.00212 0.00000 0.02882 0.02764 1.83106 A26 1.88988 0.00115 0.00000 0.01178 0.01200 1.90187 A27 1.96552 -0.00024 0.00000 0.00133 0.00186 1.96738 A28 1.85170 -0.00070 0.00000 -0.02317 -0.02379 1.82790 A29 1.83692 0.00032 0.00000 -0.01583 -0.01608 1.82084 A30 1.76249 0.00086 0.00000 0.01472 0.01202 1.77451 A31 1.93721 0.00065 0.00000 0.01139 0.01126 1.94846 A32 2.06487 -0.00138 0.00000 -0.02465 -0.01720 2.04767 A33 2.06272 -0.00239 0.00000 -0.05111 -0.04850 2.01422 A34 1.84258 0.00086 0.00000 0.02720 0.01731 1.85989 A35 1.80566 0.00106 0.00000 0.01669 0.01978 1.82544 A36 1.98965 0.00129 0.00000 0.03139 0.02749 2.01714 A37 2.01184 0.00050 0.00000 -0.00540 -0.00284 2.00900 A38 1.86954 -0.00485 0.00000 -0.05531 -0.04598 1.82356 A39 2.08701 -0.00236 0.00000 -0.06846 -0.06867 2.01834 A40 1.69342 0.00305 0.00000 0.01627 0.00834 1.70176 A41 1.74217 0.00240 0.00000 0.09840 0.09919 1.84136 A42 2.02151 0.00005 0.00000 -0.00250 -0.00280 2.01870 A43 1.84544 0.00002 0.00000 0.00670 0.01226 1.85769 A44 1.97611 -0.00260 0.00000 -0.01373 -0.00857 1.96754 A45 1.90976 0.00020 0.00000 -0.00727 -0.00095 1.90881 A46 1.86490 -0.00028 0.00000 0.02801 0.03372 1.89863 A47 1.83711 0.00302 0.00000 -0.01346 -0.03874 1.79837 A48 1.89587 -0.00215 0.00000 -0.02183 -0.05929 1.83658 A49 1.88721 -0.00291 0.00000 -0.06773 -0.08913 1.79809 A50 3.76893 0.00187 0.00000 0.03014 0.02950 3.79843 A51 2.30062 -0.00159 0.00000 0.01962 0.02033 2.32095 D1 -3.00865 -0.00154 0.00000 0.01318 0.01379 -2.99486 D2 1.18764 -0.00253 0.00000 -0.02541 -0.02532 1.16232 D3 -0.94461 -0.00289 0.00000 -0.01269 -0.00843 -0.95304 D4 0.28663 -0.00184 0.00000 0.00792 0.00709 0.29373 D5 -1.80027 -0.00283 0.00000 -0.03067 -0.03202 -1.83228 D6 2.35067 -0.00319 0.00000 -0.01794 -0.01513 2.33555 D7 -0.16084 0.00337 0.00000 0.02786 0.02727 -0.13357 D8 2.73063 0.00478 0.00000 0.00983 0.00780 2.73842 D9 2.81515 0.00368 0.00000 0.03258 0.03357 2.84872 D10 -0.57656 0.00509 0.00000 0.01454 0.01409 -0.56247 D11 2.35841 0.00433 0.00000 0.02249 0.02338 2.38178 D12 0.38285 0.00382 0.00000 -0.01040 -0.00950 0.37335 D13 -1.60841 0.00404 0.00000 0.00868 0.00967 -1.59874 D14 0.05007 0.00494 0.00000 0.05216 0.05185 0.10192 D15 -1.92549 0.00443 0.00000 0.01927 0.01898 -1.90651 D16 2.36643 0.00465 0.00000 0.03835 0.03815 2.40458 D17 -2.07919 0.00288 0.00000 0.02754 0.02695 -2.05224 D18 2.22844 0.00237 0.00000 -0.00534 -0.00592 2.22252 D19 0.23718 0.00259 0.00000 0.01373 0.01325 0.25042 D20 1.31870 -0.00160 0.00000 -0.11790 -0.11985 1.19885 D21 -2.45355 -0.00329 0.00000 -0.20342 -0.20576 -2.65931 D22 -0.53297 -0.00311 0.00000 -0.12071 -0.11561 -0.64858 D23 -2.64477 -0.00416 0.00000 -0.17848 -0.18022 -2.82500 D24 -0.13384 -0.00585 0.00000 -0.26400 -0.26613 -0.39997 D25 1.78674 -0.00568 0.00000 -0.18129 -0.17599 1.61075 D26 -0.48000 -0.00306 0.00000 -0.14616 -0.14716 -0.62716 D27 2.03093 -0.00475 0.00000 -0.23167 -0.23306 1.79786 D28 -2.33168 -0.00457 0.00000 -0.14896 -0.14292 -2.47460 D29 -2.79871 -0.00365 0.00000 0.04611 0.04439 -2.75432 D30 0.57174 -0.00495 0.00000 0.06188 0.06151 0.63326 D31 -0.66497 -0.00259 0.00000 0.05577 0.05552 -0.60945 D32 2.70549 -0.00390 0.00000 0.07155 0.07264 2.77813 D33 1.17836 -0.00125 0.00000 0.04702 0.04231 1.22067 D34 -1.73437 -0.00256 0.00000 0.06279 0.05943 -1.67494 D35 0.26713 0.00238 0.00000 -0.09076 -0.09147 0.17566 D36 2.22589 0.00301 0.00000 -0.09911 -0.10065 2.12525 D37 -2.03349 0.00397 0.00000 -0.11038 -0.11180 -2.14529 D38 2.37467 0.00392 0.00000 -0.07988 -0.07933 2.29534 D39 -1.94975 0.00455 0.00000 -0.08823 -0.08851 -2.03826 D40 0.07406 0.00551 0.00000 -0.09950 -0.09967 -0.02561 D41 -1.72185 0.00465 0.00000 -0.03414 -0.03094 -1.75279 D42 0.23692 0.00528 0.00000 -0.04250 -0.04012 0.19679 D43 2.26072 0.00624 0.00000 -0.05376 -0.05127 2.20945 D44 -0.73717 -0.00264 0.00000 -0.14079 -0.13721 -0.87438 D45 -2.93880 -0.00067 0.00000 -0.09493 -0.09265 -3.03145 D46 1.26172 -0.00163 0.00000 -0.10876 -0.11595 1.14577 D47 -2.90069 -0.00127 0.00000 -0.11308 -0.10948 -3.01017 D48 1.18087 0.00070 0.00000 -0.06722 -0.06492 1.11595 D49 -0.90180 -0.00026 0.00000 -0.08105 -0.08823 -0.99002 D50 1.35695 -0.00437 0.00000 -0.14204 -0.14061 1.21634 D51 -0.84467 -0.00240 0.00000 -0.09618 -0.09605 -0.94073 D52 -2.92734 -0.00336 0.00000 -0.11001 -0.11936 -3.04670 D53 0.77619 -0.00357 0.00000 0.05420 0.05330 0.82949 D54 -1.21036 -0.00547 0.00000 0.03796 0.03799 -1.17237 D55 3.06047 -0.00366 0.00000 0.03541 0.03462 3.09509 D56 1.07391 -0.00555 0.00000 0.01918 0.01931 1.09322 D57 -1.24131 -0.00258 0.00000 0.07918 0.07870 -1.16261 D58 3.05533 -0.00448 0.00000 0.06295 0.06339 3.11871 D59 -0.37367 0.00325 0.00000 0.16412 0.16598 -0.20769 D60 -2.85522 0.00383 0.00000 0.22685 0.22638 -2.62884 D61 1.58635 -0.00025 0.00000 0.11968 0.12650 1.71286 D62 1.74169 0.00340 0.00000 0.16125 0.16239 1.90408 D63 -0.73987 0.00397 0.00000 0.22398 0.22279 -0.51707 D64 -2.58148 -0.00010 0.00000 0.11681 0.12292 -2.45856 D65 -2.53350 0.00403 0.00000 0.17346 0.17214 -2.36137 D66 1.26813 0.00460 0.00000 0.23620 0.23254 1.50067 D67 -0.57348 0.00053 0.00000 0.12902 0.13266 -0.44082 D68 -1.66077 -0.00194 0.00000 -0.37409 -0.36365 -2.02443 D69 0.29416 -0.00098 0.00000 -0.34962 -0.34582 -0.05166 D70 2.47248 -0.00276 0.00000 -0.38655 -0.38298 2.08950 D71 2.73555 -0.00183 0.00000 0.13836 0.12659 2.86214 D72 0.67915 -0.00303 0.00000 0.11414 0.10731 0.78645 D73 -1.44560 -0.00202 0.00000 0.15639 0.14974 -1.29586 D74 -1.96143 0.00093 0.00000 0.43931 0.44267 -1.51877 D75 2.13319 0.00074 0.00000 0.44244 0.43884 2.57204 D76 0.13469 -0.00057 0.00000 0.42030 0.42013 0.55482 D77 1.46599 0.00298 0.00000 -0.33600 -0.33975 1.12624 D78 -2.57096 0.00092 0.00000 -0.32713 -0.32269 -2.89365 D79 -0.54150 0.00245 0.00000 -0.32907 -0.32765 -0.86915 Item Value Threshold Converged? Maximum Force 0.006242 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.679740 0.001800 NO RMS Displacement 0.148580 0.001200 NO Predicted change in Energy=-4.772545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373747 0.871908 -0.104418 2 6 0 2.331790 1.167413 -1.601565 3 6 0 2.371131 -1.381801 -1.148913 4 6 0 2.488571 -0.464374 0.079033 5 1 0 2.184441 1.630267 0.628118 6 1 0 2.375650 2.179059 -2.021789 7 1 0 2.088395 -2.376433 -0.776092 8 1 0 2.888393 -0.926439 0.969502 9 6 0 0.945325 0.480223 -1.913839 10 1 0 0.274314 1.038501 -2.569595 11 1 0 0.362169 0.408870 -0.961929 12 6 0 1.348011 -0.927592 -2.290172 13 1 0 1.904715 -0.816162 -3.254391 14 1 0 0.591532 -1.681892 -2.501399 15 6 0 3.651980 -1.126563 -1.975854 16 6 0 3.666425 0.443044 -2.063553 17 6 0 5.643511 -0.264098 -1.211565 18 1 0 3.622911 -1.656329 -2.947534 19 1 0 4.138817 0.864609 -2.960986 20 1 0 6.177601 -0.080036 -2.158433 21 1 0 6.272565 -0.342413 -0.320478 22 8 0 4.898116 -1.513602 -1.391812 23 8 0 4.617961 0.688382 -0.965436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526609 0.000000 3 C 2.483985 2.589389 0.000000 4 C 1.353695 2.347706 1.537308 0.000000 5 H 1.071239 2.281980 3.502178 2.186667 0.000000 6 H 2.320552 1.096330 3.666287 3.378453 2.712884 7 H 3.329308 3.646847 1.099194 2.132452 4.246726 8 H 2.156900 3.362203 2.227688 1.079951 2.673731 9 C 2.338336 1.578617 2.466813 2.691731 3.052795 10 H 3.242294 2.277478 3.503261 3.765209 3.771490 11 H 2.235213 2.205432 2.697664 2.523439 2.709379 12 C 3.011288 2.414756 1.598610 2.669941 3.969720 13 H 3.604428 2.617020 2.229469 3.402405 4.597514 14 H 3.929848 3.457852 2.255270 3.426330 4.827177 15 C 3.021596 2.673073 1.545818 2.452463 4.066258 16 C 2.386032 1.587259 2.417522 2.607954 3.294065 17 C 3.634231 3.628887 3.458563 3.414586 4.351806 18 H 4.004461 3.384102 2.208474 3.444938 5.065195 19 H 3.357902 2.281460 3.384477 3.705567 4.157822 20 H 4.426565 4.081237 4.147643 4.331618 5.160943 21 H 4.089259 4.410268 4.121628 3.806979 4.637247 22 O 3.704117 3.717239 2.542052 3.011673 4.618232 23 O 2.410711 2.420890 3.060648 2.637056 3.057545 6 7 8 9 10 6 H 0.000000 7 H 4.731468 0.000000 8 H 4.342217 2.406154 0.000000 9 C 2.223404 3.280482 3.750715 0.000000 10 H 2.452870 4.262549 4.818672 1.091763 0.000000 11 H 2.882877 3.282119 3.448954 1.118613 1.728799 12 C 3.283192 2.222555 3.605309 1.511861 2.257526 13 H 3.272985 2.934306 4.338324 2.097170 2.562602 14 H 4.280192 2.387398 4.230063 2.268290 2.739675 15 C 3.543765 2.333752 3.049301 3.148267 4.055694 16 C 2.163699 3.478100 3.417636 2.725469 3.480957 17 C 4.159855 4.158178 3.575810 4.808342 5.689401 18 H 4.137978 2.754714 4.051596 3.578106 4.314863 19 H 2.391365 4.413881 4.496682 3.382700 3.888162 20 H 4.424592 4.889367 4.617279 5.267868 6.022373 21 H 4.943504 4.674622 3.668481 5.620944 6.553202 22 O 4.516132 3.003018 3.155876 4.457848 5.411095 23 O 2.892397 3.978397 3.056638 3.798822 4.643616 11 12 13 14 15 11 H 0.000000 12 C 2.126557 0.000000 13 H 3.022505 1.118952 0.000000 14 H 2.606503 1.088966 1.743829 0.000000 15 C 3.769410 2.333808 2.187222 3.154510 0.000000 16 C 3.483224 2.702784 2.471298 3.763247 1.572122 17 C 5.329895 4.478274 4.296104 5.403361 2.300908 18 H 4.340520 2.477570 1.937070 3.064140 1.107095 19 H 4.297325 3.383869 2.811101 4.390800 2.274261 20 H 5.957340 4.905166 4.472199 5.821318 2.739949 21 H 5.992384 5.336043 5.283029 6.230951 3.197284 22 O 4.945252 3.708599 3.593894 4.450413 1.429601 23 O 4.264962 3.880576 3.855473 4.918284 2.290871 16 17 18 19 20 16 C 0.000000 17 C 2.266010 0.000000 18 H 2.278307 3.005781 0.000000 19 H 1.098298 2.568766 2.573221 0.000000 20 H 2.566831 1.102584 3.103840 2.386020 0.000000 21 H 3.232215 1.093562 3.955814 3.603063 1.859015 22 O 2.407647 1.466071 2.016628 2.948683 2.068792 23 O 1.473592 1.421109 3.227462 2.059820 2.108598 21 22 23 21 H 0.000000 22 O 2.099655 0.000000 23 O 2.053345 2.260314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821116 -1.371341 0.855837 2 6 0 1.021091 -1.063367 -0.625951 3 6 0 0.572434 1.096925 0.729328 4 6 0 0.497177 -0.228345 1.504771 5 1 0 1.063041 -2.327797 1.273230 6 1 0 1.158993 -1.834702 -1.392739 7 1 0 0.676241 1.896387 1.476531 8 1 0 -0.033552 -0.188996 2.444491 9 6 0 2.311227 -0.164978 -0.482845 10 1 0 3.105489 -0.353652 -1.207757 11 1 0 2.802596 -0.402476 0.493601 12 6 0 1.735941 1.227667 -0.359116 13 1 0 1.277499 1.435957 -1.358366 14 1 0 2.387188 2.081474 -0.178181 15 6 0 -0.589503 1.043203 -0.288792 16 6 0 -0.366073 -0.364371 -0.952406 17 6 0 -2.485279 -0.254109 -0.157665 18 1 0 -0.564061 1.905109 -0.983148 19 1 0 -0.700879 -0.457159 -1.994305 20 1 0 -2.912068 -0.116680 -1.164966 21 1 0 -3.185647 -0.591492 0.611448 22 8 0 -1.920201 1.040838 0.233696 23 8 0 -1.352751 -1.112546 -0.153548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1732430 1.1745905 1.0335288 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.9985107775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 0.040805 -0.001249 0.007808 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.385136902516E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9990 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 -0.006542048 -0.007916289 -0.002929457 2 6 0.000474827 -0.005627545 0.005219733 3 6 -0.003464666 0.004328646 -0.000733982 4 6 0.001282410 0.002051225 0.000101112 5 1 0.009587009 0.001468678 0.000954064 6 1 -0.002289311 0.004420986 0.010475871 7 1 0.009247678 -0.004997973 -0.006557752 8 1 -0.010972608 -0.001653997 0.004094960 9 6 0.003581359 0.001407073 0.000735814 10 1 0.006398924 -0.001828381 -0.007587645 11 1 -0.005505557 0.005013073 -0.002929365 12 6 0.005099069 -0.002987162 0.005462132 13 1 -0.006943817 -0.008566788 -0.004783097 14 1 -0.006087989 0.003013726 0.006866164 15 6 -0.008134152 -0.005661487 -0.007748531 16 6 -0.004578737 0.009095805 0.001178990 17 6 0.004828846 -0.008962108 0.006678894 18 1 0.002546499 -0.000482821 -0.001354084 19 1 -0.006917767 -0.000774823 -0.004521845 20 1 0.002199512 0.001642943 0.002323590 21 1 -0.002009527 -0.001370448 0.000923308 22 8 0.005908119 0.004335982 0.005715715 23 8 0.012291925 0.014051684 -0.011584588 ------------------------------------------------------------------- Cartesian Forces: Max 0.014051684 RMS 0.005767071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010426971 RMS 0.003043405 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00396 0.00580 0.00898 0.01105 0.01486 Eigenvalues --- 0.01664 0.02224 0.02479 0.02723 0.03229 Eigenvalues --- 0.03341 0.03486 0.03664 0.03803 0.04145 Eigenvalues --- 0.04293 0.04581 0.04784 0.05180 0.05569 Eigenvalues --- 0.05627 0.05786 0.06764 0.07122 0.07412 Eigenvalues --- 0.07611 0.07857 0.08272 0.08830 0.09034 Eigenvalues --- 0.09216 0.09515 0.09927 0.10792 0.11180 Eigenvalues --- 0.13878 0.15340 0.18439 0.19822 0.20596 Eigenvalues --- 0.22265 0.23304 0.24071 0.24287 0.25103 Eigenvalues --- 0.25171 0.25429 0.25672 0.25758 0.26200 Eigenvalues --- 0.26783 0.27210 0.27629 0.29119 0.29916 Eigenvalues --- 0.30204 0.30508 0.32365 0.34106 0.34560 Eigenvalues --- 0.42011 0.47690 0.64247 Eigenvectors required to have negative eigenvalues: D69 D66 D70 D63 D68 1 0.22980 -0.22941 0.22239 -0.22165 0.20659 D74 D67 D75 D76 D60 1 -0.18708 -0.18543 -0.18434 -0.18368 -0.18303 RFO step: Lambda0=4.268731022D-03 Lambda=-2.86235046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.11186150 RMS(Int)= 0.05437947 Iteration 2 RMS(Cart)= 0.05248562 RMS(Int)= 0.00732979 Iteration 3 RMS(Cart)= 0.00367883 RMS(Int)= 0.00661462 Iteration 4 RMS(Cart)= 0.00001940 RMS(Int)= 0.00661461 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00661461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88487 -0.00097 0.00000 -0.01095 -0.01103 2.87384 R2 2.55811 -0.00182 0.00000 -0.01232 -0.01470 2.54341 R3 2.02435 0.00000 0.00000 0.00395 0.00395 2.02830 R4 2.07176 -0.00003 0.00000 0.00237 0.00237 2.07413 R5 2.98315 0.00076 0.00000 -0.00782 -0.00499 2.97816 R6 2.99949 0.00117 0.00000 0.01254 0.01226 3.01174 R7 2.90509 0.00223 0.00000 -0.00954 -0.01124 2.89385 R8 2.07718 -0.00008 0.00000 0.00092 0.00092 2.07810 R9 3.02093 -0.00055 0.00000 0.00594 0.00715 3.02808 R10 2.92117 0.00413 0.00000 -0.02134 -0.02305 2.89812 R11 2.04081 0.00002 0.00000 0.00106 0.00106 2.04187 R12 2.06313 -0.00031 0.00000 -0.00301 -0.00301 2.06012 R13 2.11387 0.00006 0.00000 0.00278 0.00278 2.11665 R14 2.85700 0.00271 0.00000 0.01253 0.01741 2.87441 R15 2.11451 -0.00019 0.00000 -0.00711 -0.00711 2.10740 R16 2.05785 0.00081 0.00000 0.00427 0.00427 2.06212 R17 2.97088 0.00796 0.00000 0.04849 0.03078 3.00166 R18 2.09211 0.00135 0.00000 -0.01315 -0.01315 2.07895 R19 2.70155 0.01043 0.00000 0.02663 0.01972 2.72128 R20 2.07548 0.00042 0.00000 0.00307 0.00307 2.07855 R21 2.78468 0.00691 0.00000 -0.03729 -0.03697 2.74772 R22 2.08358 -0.00066 0.00000 0.00133 0.00133 2.08492 R23 2.06653 -0.00031 0.00000 -0.00181 -0.00181 2.06473 R24 2.77047 0.00099 0.00000 -0.03195 -0.02202 2.74845 R25 2.68551 0.00531 0.00000 0.01316 0.02597 2.71147 A1 1.90320 0.00129 0.00000 0.02078 0.01911 1.92231 A2 2.12790 -0.00023 0.00000 -0.00661 -0.00670 2.12121 A3 2.24099 -0.00087 0.00000 -0.00577 -0.00534 2.23565 A4 2.15726 -0.00122 0.00000 -0.03755 -0.04034 2.11692 A5 1.70507 -0.00054 0.00000 0.03257 0.03372 1.73879 A6 1.74568 0.00162 0.00000 0.03834 0.04137 1.78705 A7 1.94014 0.00119 0.00000 0.02614 0.02941 1.96955 A8 1.85033 -0.00046 0.00000 -0.00642 -0.00206 1.84828 A9 2.07403 -0.00075 0.00000 -0.06147 -0.07113 2.00290 A10 1.86370 0.00087 0.00000 0.01543 0.01385 1.87755 A11 2.03709 -0.00123 0.00000 0.06545 0.06581 2.10290 A12 1.83948 0.00013 0.00000 -0.06618 -0.06747 1.77201 A13 1.91200 0.00015 0.00000 -0.04060 -0.03664 1.87536 A14 2.14597 -0.00152 0.00000 0.03136 0.03690 2.18287 A15 1.67245 0.00136 0.00000 0.00265 -0.00281 1.66964 A16 2.06505 0.00121 0.00000 -0.01778 -0.01904 2.04600 A17 2.17183 -0.00084 0.00000 0.00391 0.00278 2.17461 A18 2.01702 0.00006 0.00000 0.00257 0.00277 2.01979 A19 2.02196 -0.00132 0.00000 0.01711 0.02037 2.04234 A20 1.89367 -0.00076 0.00000 0.00219 0.00055 1.89423 A21 1.79329 0.00364 0.00000 -0.01052 -0.01380 1.77949 A22 1.79603 0.00073 0.00000 -0.01345 -0.01386 1.78217 A23 2.08329 -0.00174 0.00000 0.00545 0.00629 2.08958 A24 1.86636 -0.00069 0.00000 -0.00152 -0.00057 1.86579 A25 1.83106 -0.00079 0.00000 -0.03648 -0.03938 1.79168 A26 1.90187 0.00066 0.00000 -0.00369 -0.00502 1.89685 A27 1.96738 -0.00011 0.00000 -0.00617 -0.00466 1.96272 A28 1.82790 0.00107 0.00000 0.01965 0.01931 1.84721 A29 1.82084 0.00003 0.00000 0.00583 0.00611 1.82695 A30 1.77451 0.00043 0.00000 0.01106 0.00512 1.77963 A31 1.94846 -0.00069 0.00000 0.05348 0.05402 2.00249 A32 2.04767 -0.00063 0.00000 -0.09139 -0.07608 1.97159 A33 2.01422 0.00088 0.00000 0.00477 0.00697 2.02119 A34 1.85989 -0.00274 0.00000 -0.00289 -0.02201 1.83788 A35 1.82544 0.00254 0.00000 0.01867 0.02272 1.84816 A36 2.01714 -0.00180 0.00000 -0.00382 -0.01181 2.00534 A37 2.00900 0.00064 0.00000 -0.03112 -0.03175 1.97726 A38 1.82356 0.00233 0.00000 -0.00524 0.01065 1.83420 A39 2.01834 0.00037 0.00000 -0.04701 -0.04723 1.97111 A40 1.70176 -0.00005 0.00000 0.07096 0.05377 1.75552 A41 1.84136 -0.00125 0.00000 0.05197 0.05623 1.89759 A42 2.01870 -0.00035 0.00000 -0.00182 -0.00190 2.01680 A43 1.85769 0.00086 0.00000 0.03034 0.03106 1.88875 A44 1.96754 -0.00090 0.00000 -0.01592 -0.01400 1.95354 A45 1.90881 0.00089 0.00000 -0.01695 -0.01249 1.89632 A46 1.89863 0.00132 0.00000 0.01764 0.02045 1.91908 A47 1.79837 -0.00198 0.00000 -0.01537 -0.02624 1.77213 A48 1.83658 0.00530 0.00000 -0.01813 -0.05854 1.77804 A49 1.79809 0.00611 0.00000 0.02098 0.00315 1.80124 A50 3.79843 -0.00091 0.00000 -0.04265 -0.04403 3.75440 A51 2.32095 -0.00150 0.00000 -0.00474 -0.00319 2.31776 D1 -2.99486 -0.00183 0.00000 0.00912 0.01272 -2.98214 D2 1.16232 -0.00225 0.00000 -0.03239 -0.03119 1.13113 D3 -0.95304 -0.00174 0.00000 0.01257 0.02165 -0.93139 D4 0.29373 -0.00301 0.00000 -0.04582 -0.04546 0.24827 D5 -1.83228 -0.00344 0.00000 -0.08733 -0.08937 -1.92165 D6 2.33555 -0.00292 0.00000 -0.04237 -0.03653 2.29901 D7 -0.13357 0.00110 0.00000 -0.00628 -0.00590 -0.13947 D8 2.73842 0.00309 0.00000 -0.05712 -0.06050 2.67793 D9 2.84872 0.00248 0.00000 0.05340 0.05719 2.90592 D10 -0.56247 0.00446 0.00000 0.00257 0.00260 -0.55987 D11 2.38178 0.00305 0.00000 -0.02183 -0.02144 2.36035 D12 0.37335 0.00345 0.00000 -0.01658 -0.01648 0.35687 D13 -1.59874 0.00286 0.00000 -0.01089 -0.00977 -1.60851 D14 0.10192 0.00423 0.00000 -0.01097 -0.01090 0.09102 D15 -1.90651 0.00463 0.00000 -0.00572 -0.00595 -1.91246 D16 2.40458 0.00403 0.00000 -0.00003 0.00076 2.40535 D17 -2.05224 0.00441 0.00000 0.02500 0.02368 -2.02855 D18 2.22252 0.00481 0.00000 0.03025 0.02864 2.25115 D19 0.25042 0.00421 0.00000 0.03594 0.03535 0.28577 D20 1.19885 -0.00200 0.00000 -0.18450 -0.18723 1.01162 D21 -2.65931 -0.00284 0.00000 -0.30774 -0.31058 -2.96989 D22 -0.64858 -0.00254 0.00000 -0.26370 -0.25208 -0.90067 D23 -2.82500 -0.00277 0.00000 -0.21045 -0.21276 -3.03776 D24 -0.39997 -0.00361 0.00000 -0.33368 -0.33611 -0.73609 D25 1.61075 -0.00331 0.00000 -0.28965 -0.27762 1.33313 D26 -0.62716 -0.00211 0.00000 -0.22670 -0.22606 -0.85322 D27 1.79786 -0.00295 0.00000 -0.34994 -0.34941 1.44845 D28 -2.47460 -0.00265 0.00000 -0.30590 -0.29092 -2.76552 D29 -2.75432 -0.00337 0.00000 0.08434 0.07912 -2.67520 D30 0.63326 -0.00502 0.00000 0.13017 0.12847 0.76173 D31 -0.60945 -0.00334 0.00000 0.08812 0.08921 -0.52023 D32 2.77813 -0.00499 0.00000 0.13395 0.13857 2.91670 D33 1.22067 -0.00215 0.00000 0.07938 0.06914 1.28980 D34 -1.67494 -0.00380 0.00000 0.12521 0.11849 -1.55645 D35 0.17566 0.00414 0.00000 -0.11694 -0.11740 0.05826 D36 2.12525 0.00526 0.00000 -0.11348 -0.11591 2.00934 D37 -2.14529 0.00564 0.00000 -0.11219 -0.11421 -2.25950 D38 2.29534 0.00452 0.00000 -0.08175 -0.08107 2.21427 D39 -2.03826 0.00564 0.00000 -0.07829 -0.07957 -2.11783 D40 -0.02561 0.00602 0.00000 -0.07701 -0.07788 -0.10349 D41 -1.75279 0.00357 0.00000 -0.06125 -0.05549 -1.80828 D42 0.19679 0.00469 0.00000 -0.05779 -0.05399 0.14280 D43 2.20945 0.00507 0.00000 -0.05651 -0.05230 2.15715 D44 -0.87438 0.00129 0.00000 -0.18671 -0.18381 -1.05819 D45 -3.03145 0.00033 0.00000 -0.22653 -0.22558 3.02616 D46 1.14577 -0.00207 0.00000 -0.22653 -0.24034 0.90543 D47 -3.01017 0.00107 0.00000 -0.16909 -0.16535 3.10766 D48 1.11595 0.00011 0.00000 -0.20890 -0.20712 0.90882 D49 -0.99002 -0.00229 0.00000 -0.20890 -0.22188 -1.21190 D50 1.21634 0.00051 0.00000 -0.13369 -0.13263 1.08371 D51 -0.94073 -0.00045 0.00000 -0.17351 -0.17441 -1.11513 D52 -3.04670 -0.00285 0.00000 -0.17351 -0.18916 3.04733 D53 0.82949 -0.00323 0.00000 0.07289 0.06763 0.89712 D54 -1.17237 -0.00408 0.00000 0.08389 0.08179 -1.09059 D55 3.09509 -0.00303 0.00000 0.09095 0.08781 -3.10029 D56 1.09322 -0.00389 0.00000 0.10195 0.10197 1.19519 D57 -1.16261 -0.00370 0.00000 0.07562 0.07317 -1.08944 D58 3.11871 -0.00455 0.00000 0.08662 0.08733 -3.07715 D59 -0.20769 0.00157 0.00000 0.24054 0.24090 0.03321 D60 -2.62884 0.00231 0.00000 0.35773 0.35747 -2.27138 D61 1.71286 0.00366 0.00000 0.27285 0.27959 1.99245 D62 1.90408 0.00148 0.00000 0.31610 0.31565 2.21973 D63 -0.51707 0.00222 0.00000 0.43329 0.43222 -0.08486 D64 -2.45856 0.00357 0.00000 0.34841 0.35434 -2.10421 D65 -2.36137 0.00328 0.00000 0.33997 0.33283 -2.02853 D66 1.50067 0.00402 0.00000 0.45716 0.44939 1.95006 D67 -0.44082 0.00537 0.00000 0.37228 0.37152 -0.06930 D68 -2.02443 0.00018 0.00000 -0.37835 -0.36415 -2.38858 D69 -0.05166 -0.00151 0.00000 -0.41613 -0.40921 -0.46087 D70 2.08950 -0.00054 0.00000 -0.40234 -0.40061 1.68889 D71 2.86214 -0.00611 0.00000 -0.17469 -0.19008 2.67205 D72 0.78645 -0.00484 0.00000 -0.19515 -0.20185 0.58461 D73 -1.29586 -0.00484 0.00000 -0.18804 -0.19320 -1.48906 D74 -1.51877 -0.00185 0.00000 0.30409 0.30583 -1.21293 D75 2.57204 -0.00253 0.00000 0.29721 0.29588 2.86792 D76 0.55482 -0.00342 0.00000 0.29196 0.29059 0.84540 D77 1.12624 0.00509 0.00000 -0.02864 -0.02871 1.09753 D78 -2.89365 0.00500 0.00000 -0.02908 -0.02555 -2.91920 D79 -0.86915 0.00560 0.00000 -0.04845 -0.04433 -0.91348 Item Value Threshold Converged? Maximum Force 0.010427 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.789524 0.001800 NO RMS Displacement 0.151224 0.001200 NO Predicted change in Energy=-4.902647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359898 0.808400 -0.038563 2 6 0 2.328417 1.172332 -1.514811 3 6 0 2.308168 -1.380774 -1.155416 4 6 0 2.448295 -0.526604 0.107842 5 1 0 2.233727 1.551452 0.725634 6 1 0 2.407469 2.215586 -1.846561 7 1 0 1.925082 -2.365227 -0.849807 8 1 0 2.883895 -1.022458 0.963346 9 6 0 0.961234 0.502608 -1.922213 10 1 0 0.289544 1.089657 -2.548848 11 1 0 0.348395 0.352954 -0.996678 12 6 0 1.410407 -0.875698 -2.382846 13 1 0 2.073433 -0.701527 -3.262453 14 1 0 0.699247 -1.632379 -2.718203 15 6 0 3.656766 -1.134696 -1.842959 16 6 0 3.625680 0.436180 -2.076249 17 6 0 5.637406 -0.232989 -1.281754 18 1 0 3.835731 -1.748381 -2.738313 19 1 0 3.874685 0.721168 -3.109016 20 1 0 6.030867 -0.365018 -2.304009 21 1 0 6.390202 -0.139872 -0.495361 22 8 0 4.781204 -1.367690 -0.974014 23 8 0 4.708316 0.857517 -1.201849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520771 0.000000 3 C 2.458154 2.578357 0.000000 4 C 1.345914 2.352394 1.531359 0.000000 5 H 1.073332 2.274267 3.484514 2.178537 0.000000 6 H 2.291570 1.097582 3.663516 3.367635 2.662226 7 H 3.304405 3.622048 1.099681 2.138077 4.232924 8 H 2.151845 3.356624 2.224636 1.080512 2.665377 9 C 2.365990 1.575974 2.439126 2.718777 3.119359 10 H 3.266038 2.287590 3.481311 3.785565 3.836057 11 H 2.274107 2.204616 2.621396 2.530448 2.820857 12 C 3.038649 2.406379 1.602392 2.720773 4.028841 13 H 3.571472 2.574999 2.226226 3.395586 4.583279 14 H 3.986933 3.459588 2.257041 3.502632 4.934715 15 C 2.951836 2.682270 1.533620 2.373984 3.979711 16 C 2.427533 1.593745 2.425921 2.661473 3.321432 17 C 3.656785 3.602590 3.523805 3.491077 4.335767 18 H 4.000483 3.507067 2.230280 3.393864 5.045219 19 H 3.424890 2.266271 3.269356 3.733590 4.252841 20 H 4.470478 4.085881 4.026105 4.321800 5.222056 21 H 4.165482 4.388537 4.317235 4.006501 4.650559 22 O 3.387205 3.572161 2.479715 2.705606 4.230819 23 O 2.621205 2.420945 3.282197 2.956143 3.212527 6 7 8 9 10 6 H 0.000000 7 H 4.712756 0.000000 8 H 4.313641 2.451505 0.000000 9 C 2.243126 3.209912 3.787995 0.000000 10 H 2.499305 4.183055 4.850484 1.090168 0.000000 11 H 2.903702 3.145794 3.487437 1.120082 1.719135 12 C 3.292078 2.198589 3.659195 1.521074 2.268593 13 H 3.259737 2.934411 4.314768 2.117350 2.626753 14 H 4.299374 2.351732 4.324176 2.293557 2.757901 15 C 3.575633 2.345057 2.912950 3.154827 4.096853 16 C 2.168659 3.499153 3.452102 2.669721 3.432227 17 C 4.092313 4.302833 3.639445 4.776806 5.652835 18 H 4.306761 2.756363 3.890403 3.741082 4.545965 19 H 2.445364 4.293112 4.539387 3.153484 3.647301 20 H 4.471890 4.793017 4.583805 5.157492 5.927800 21 H 4.820383 5.001514 3.898843 5.649989 6.553364 22 O 4.385866 3.027861 2.733557 4.357667 5.356646 23 O 2.748437 4.272752 3.398660 3.832167 4.625348 11 12 13 14 15 11 H 0.000000 12 C 2.135162 0.000000 13 H 3.036680 1.115189 0.000000 14 H 2.651092 1.091228 1.746734 0.000000 15 C 3.724864 2.324798 2.170148 3.124206 0.000000 16 C 3.451521 2.592771 2.260736 3.640748 1.588408 17 C 5.329000 4.415088 4.104218 5.329831 2.247434 18 H 4.428364 2.601947 2.115731 3.138693 1.100135 19 H 4.127018 3.024892 2.300460 3.971816 2.257126 20 H 5.874955 4.649265 4.085724 5.495811 2.537977 21 H 6.082568 5.376096 5.158174 6.289323 3.205833 22 O 4.755094 3.686344 3.607319 4.446867 1.440039 23 O 4.393813 3.908324 3.690436 4.956969 2.342155 16 17 18 19 20 16 C 0.000000 17 C 2.264079 0.000000 18 H 2.292326 2.768395 0.000000 19 H 1.099923 2.712284 2.497521 0.000000 20 H 2.545333 1.103290 2.630767 2.544987 0.000000 21 H 3.236299 1.092606 3.760779 3.728325 1.857692 22 O 2.409170 1.454418 2.037546 3.121431 2.082281 23 O 1.454029 1.434850 3.148464 2.085861 2.111513 21 22 23 21 H 0.000000 22 O 2.079789 0.000000 23 O 2.079099 2.238027 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751660 -1.177747 1.128625 2 6 0 0.962916 -1.186296 -0.377378 3 6 0 0.673304 1.206925 0.537251 4 6 0 0.506231 0.075014 1.555054 5 1 0 0.883742 -2.064286 1.719085 6 1 0 1.028859 -2.127334 -0.938435 7 1 0 0.917062 2.122352 1.095707 8 1 0 -0.059934 0.321388 2.441769 9 6 0 2.282489 -0.328944 -0.463231 10 1 0 3.070283 -0.696997 -1.120790 11 1 0 2.784493 -0.346972 0.537894 12 6 0 1.733294 1.076183 -0.657316 13 1 0 1.179888 1.055638 -1.625287 14 1 0 2.387429 1.946482 -0.731239 15 6 0 -0.569099 1.015110 -0.341175 16 6 0 -0.346654 -0.450949 -0.910588 17 6 0 -2.485391 -0.153807 -0.229731 18 1 0 -0.726958 1.802205 -1.093411 19 1 0 -0.463789 -0.508967 -2.002715 20 1 0 -2.791455 0.177914 -1.236475 21 1 0 -3.295330 -0.488755 0.422646 22 8 0 -1.789855 0.946186 0.419559 23 8 0 -1.455994 -1.151886 -0.284286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1428076 1.1695268 1.0616331 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.3753210796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997676 0.066235 -0.001992 0.015887 Ang= 7.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.386777559793E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9990 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 -0.002269129 0.000644034 -0.002240833 2 6 -0.000238955 -0.007140962 0.000342655 3 6 -0.002104866 -0.004016667 -0.005604303 4 6 -0.001330110 0.001798140 -0.000462214 5 1 0.008149976 0.000931693 0.000307488 6 1 -0.003153516 0.002600001 0.008615486 7 1 0.011526624 -0.005930868 -0.004250297 8 1 -0.012115670 -0.002808891 0.004953329 9 6 0.001674506 -0.001702100 0.000341538 10 1 0.007584443 -0.000503145 -0.008421180 11 1 -0.004439252 0.004676691 -0.003118757 12 6 0.000203665 0.001655048 0.013868058 13 1 -0.010354592 -0.008266989 -0.009056470 14 1 -0.006527278 0.004991851 0.006787370 15 6 -0.006277143 -0.007951285 0.001553280 16 6 -0.005355884 0.010745534 0.000567650 17 6 0.004934648 -0.004868017 0.012513728 18 1 -0.000387426 -0.000038912 -0.002867941 19 1 -0.001772168 0.001367656 -0.000011443 20 1 0.003676805 0.002893915 0.001769136 21 1 -0.002605502 0.001466836 0.001731207 22 8 0.009618729 0.000729119 -0.004513877 23 8 0.011562094 0.008727319 -0.012803611 ------------------------------------------------------------------- Cartesian Forces: Max 0.013868058 RMS 0.005880917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011788420 RMS 0.003607870 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00539 0.00675 0.00911 0.01125 0.01487 Eigenvalues --- 0.01664 0.02221 0.02464 0.02715 0.03229 Eigenvalues --- 0.03351 0.03513 0.03671 0.03804 0.04178 Eigenvalues --- 0.04293 0.04570 0.04793 0.05200 0.05585 Eigenvalues --- 0.05627 0.05780 0.06798 0.07104 0.07447 Eigenvalues --- 0.07602 0.07814 0.08298 0.08813 0.09029 Eigenvalues --- 0.09073 0.09590 0.09995 0.10706 0.11168 Eigenvalues --- 0.13805 0.15267 0.18076 0.19415 0.20367 Eigenvalues --- 0.22208 0.23171 0.23754 0.24297 0.25106 Eigenvalues --- 0.25186 0.25505 0.25628 0.25752 0.26202 Eigenvalues --- 0.26774 0.26954 0.27195 0.28879 0.29824 Eigenvalues --- 0.30015 0.30372 0.32273 0.34070 0.34841 Eigenvalues --- 0.41932 0.47729 0.64230 Eigenvectors required to have negative eigenvalues: D24 D27 D10 D25 D39 1 -0.19587 -0.18646 0.17697 -0.16219 0.15943 D63 D40 D66 D28 D14 1 0.15843 0.15819 0.15370 -0.15277 0.14940 RFO step: Lambda0=2.714144461D-02 Lambda=-1.97289499D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10229035 RMS(Int)= 0.02169477 Iteration 2 RMS(Cart)= 0.01970688 RMS(Int)= 0.00312204 Iteration 3 RMS(Cart)= 0.00056733 RMS(Int)= 0.00307238 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00307238 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00307238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87384 -0.00188 0.00000 0.00305 0.00256 2.87640 R2 2.54341 0.00228 0.00000 0.01829 0.01656 2.55997 R3 2.02830 -0.00009 0.00000 -0.00525 -0.00525 2.02305 R4 2.07413 -0.00036 0.00000 -0.00472 -0.00472 2.06941 R5 2.97816 0.00230 0.00000 0.01981 0.02081 2.99897 R6 3.01174 0.00148 0.00000 0.01125 0.01103 3.02278 R7 2.89385 0.00410 0.00000 0.03062 0.02984 2.92369 R8 2.07810 0.00011 0.00000 -0.00309 -0.00309 2.07500 R9 3.02808 0.00354 0.00000 0.00314 0.00376 3.03184 R10 2.89812 0.00881 0.00000 0.02521 0.02499 2.92311 R11 2.04187 0.00033 0.00000 -0.00068 -0.00068 2.04119 R12 2.06012 -0.00010 0.00000 -0.00173 -0.00173 2.05838 R13 2.11665 -0.00077 0.00000 0.00029 0.00029 2.11694 R14 2.87441 -0.00136 0.00000 -0.01866 -0.01615 2.85826 R15 2.10740 -0.00030 0.00000 0.00059 0.00059 2.10799 R16 2.06212 -0.00129 0.00000 -0.00181 -0.00181 2.06031 R17 3.00166 0.01035 0.00000 0.03107 0.02396 3.02561 R18 2.07895 0.00229 0.00000 0.00090 0.00090 2.07985 R19 2.72128 0.01179 0.00000 0.00905 0.00531 2.72659 R20 2.07855 -0.00004 0.00000 -0.00407 -0.00407 2.07448 R21 2.74772 0.00887 0.00000 0.04388 0.04447 2.79219 R22 2.08492 -0.00067 0.00000 -0.00306 -0.00306 2.08186 R23 2.06473 -0.00042 0.00000 -0.00250 -0.00250 2.06223 R24 2.74845 0.00379 0.00000 0.00436 0.00801 2.75646 R25 2.71147 0.00362 0.00000 -0.01990 -0.01346 2.69801 A1 1.92231 0.00062 0.00000 -0.03488 -0.03722 1.88509 A2 2.12121 -0.00032 0.00000 0.01855 0.01709 2.13830 A3 2.23565 -0.00023 0.00000 0.00731 0.00623 2.24188 A4 2.11692 -0.00142 0.00000 0.07213 0.07003 2.18695 A5 1.73879 -0.00115 0.00000 -0.04707 -0.04534 1.69344 A6 1.78705 0.00109 0.00000 -0.02902 -0.02706 1.75999 A7 1.96955 0.00084 0.00000 -0.02653 -0.02375 1.94580 A8 1.84828 -0.00112 0.00000 -0.03086 -0.02757 1.82071 A9 2.00290 0.00205 0.00000 0.07301 0.06715 2.07005 A10 1.87755 0.00174 0.00000 -0.02711 -0.02927 1.84827 A11 2.10290 -0.00521 0.00000 -0.02480 -0.02396 2.07894 A12 1.77201 -0.00160 0.00000 0.03426 0.03411 1.80612 A13 1.87536 0.00095 0.00000 0.01020 0.01237 1.88773 A14 2.18287 -0.00125 0.00000 0.01429 0.01743 2.20030 A15 1.66964 0.00453 0.00000 -0.00565 -0.00989 1.65976 A16 2.04600 0.00184 0.00000 0.01723 0.01743 2.06343 A17 2.17461 -0.00065 0.00000 -0.00880 -0.00968 2.16494 A18 2.01979 -0.00056 0.00000 -0.01539 -0.01535 2.00444 A19 2.04234 -0.00077 0.00000 0.00070 0.00327 2.04561 A20 1.89423 -0.00221 0.00000 0.00602 0.00486 1.89909 A21 1.77949 0.00388 0.00000 -0.01224 -0.01487 1.76461 A22 1.78217 0.00142 0.00000 -0.00937 -0.00973 1.77244 A23 2.08958 -0.00238 0.00000 0.01871 0.01890 2.10848 A24 1.86579 -0.00030 0.00000 -0.00400 -0.00263 1.86316 A25 1.79168 0.00214 0.00000 -0.01294 -0.01325 1.77843 A26 1.89685 0.00249 0.00000 0.02248 0.02089 1.91775 A27 1.96272 -0.00060 0.00000 -0.00103 -0.00071 1.96201 A28 1.84721 -0.00189 0.00000 -0.01653 -0.01684 1.83037 A29 1.82695 -0.00050 0.00000 -0.00289 -0.00223 1.82472 A30 1.77963 0.00015 0.00000 -0.02669 -0.02830 1.75133 A31 2.00249 -0.00045 0.00000 -0.01380 -0.01426 1.98822 A32 1.97159 0.00289 0.00000 0.03151 0.03589 2.00749 A33 2.02119 -0.00012 0.00000 0.01241 0.01271 2.03390 A34 1.83788 -0.00488 0.00000 0.00138 -0.00480 1.83308 A35 1.84816 0.00204 0.00000 -0.00165 0.00130 1.84946 A36 2.00534 -0.00140 0.00000 0.01312 0.00601 2.01135 A37 1.97726 0.00010 0.00000 0.01790 0.01826 1.99552 A38 1.83420 0.00173 0.00000 -0.00438 0.00420 1.83840 A39 1.97111 0.00051 0.00000 0.05211 0.05219 2.02330 A40 1.75552 0.00033 0.00000 -0.02522 -0.03058 1.72494 A41 1.89759 -0.00116 0.00000 -0.07293 -0.07318 1.82441 A42 2.01680 -0.00048 0.00000 0.00032 0.00030 2.01710 A43 1.88875 0.00112 0.00000 -0.02650 -0.02445 1.86430 A44 1.95354 -0.00236 0.00000 0.00281 0.00305 1.95659 A45 1.89632 0.00317 0.00000 0.02384 0.02412 1.92044 A46 1.91908 0.00022 0.00000 -0.00773 -0.00599 1.91309 A47 1.77213 -0.00157 0.00000 0.00881 0.00391 1.77604 A48 1.77804 0.00784 0.00000 0.10038 0.08357 1.86161 A49 1.80124 0.00644 0.00000 0.03772 0.02830 1.82953 A50 3.75440 0.00154 0.00000 -0.01397 -0.01396 3.74044 A51 2.31776 -0.00037 0.00000 0.00615 0.00735 2.32511 D1 -2.98214 -0.00176 0.00000 0.01531 0.01673 -2.96541 D2 1.13113 -0.00101 0.00000 0.04580 0.04602 1.17714 D3 -0.93139 -0.00315 0.00000 -0.00730 -0.00299 -0.93438 D4 0.24827 -0.00242 0.00000 0.11473 0.11459 0.36286 D5 -1.92165 -0.00167 0.00000 0.14522 0.14388 -1.77777 D6 2.29901 -0.00380 0.00000 0.09212 0.09488 2.39389 D7 -0.13947 0.00111 0.00000 -0.04069 -0.04152 -0.18099 D8 2.67793 0.00333 0.00000 -0.06871 -0.07088 2.60705 D9 2.90592 0.00182 0.00000 -0.14789 -0.14651 2.75940 D10 -0.55987 0.00404 0.00000 -0.17591 -0.17587 -0.73574 D11 2.36035 0.00236 0.00000 -0.09380 -0.09330 2.26704 D12 0.35687 0.00259 0.00000 -0.08658 -0.08635 0.27052 D13 -1.60851 0.00199 0.00000 -0.07880 -0.07847 -1.68698 D14 0.09102 0.00441 0.00000 -0.13451 -0.13477 -0.04375 D15 -1.91246 0.00465 0.00000 -0.12730 -0.12781 -2.04027 D16 2.40535 0.00405 0.00000 -0.11952 -0.11994 2.28541 D17 -2.02855 0.00366 0.00000 -0.12841 -0.12981 -2.15836 D18 2.25115 0.00390 0.00000 -0.12119 -0.12285 2.12830 D19 0.28577 0.00330 0.00000 -0.11342 -0.11498 0.17080 D20 1.01162 0.00054 0.00000 0.16238 0.16199 1.17361 D21 -2.96989 0.00000 0.00000 0.27085 0.26974 -2.70015 D22 -0.90067 -0.00025 0.00000 0.18908 0.19326 -0.70741 D23 -3.03776 -0.00108 0.00000 0.21470 0.21468 -2.82308 D24 -0.73609 -0.00162 0.00000 0.32317 0.32244 -0.41365 D25 1.33313 -0.00187 0.00000 0.24140 0.24595 1.57908 D26 -0.85322 0.00052 0.00000 0.20601 0.20717 -0.64606 D27 1.44845 -0.00001 0.00000 0.31448 0.31492 1.76337 D28 -2.76552 -0.00026 0.00000 0.23271 0.23844 -2.52708 D29 -2.67520 -0.00385 0.00000 0.04748 0.04478 -2.63042 D30 0.76173 -0.00580 0.00000 0.07244 0.07112 0.83285 D31 -0.52023 -0.00495 0.00000 0.01779 0.01867 -0.50156 D32 2.91670 -0.00690 0.00000 0.04275 0.04501 2.96171 D33 1.28980 -0.00234 0.00000 0.02464 0.01984 1.30965 D34 -1.55645 -0.00430 0.00000 0.04959 0.04618 -1.51027 D35 0.05826 0.00644 0.00000 -0.02200 -0.02167 0.03659 D36 2.00934 0.00622 0.00000 -0.03793 -0.03894 1.97040 D37 -2.25950 0.00681 0.00000 -0.02815 -0.02902 -2.28852 D38 2.21427 0.00572 0.00000 -0.06943 -0.06862 2.14565 D39 -2.11783 0.00551 0.00000 -0.08535 -0.08589 -2.20373 D40 -0.10349 0.00609 0.00000 -0.07557 -0.07597 -0.17945 D41 -1.80828 0.00690 0.00000 -0.05226 -0.04913 -1.85741 D42 0.14280 0.00669 0.00000 -0.06819 -0.06641 0.07639 D43 2.15715 0.00727 0.00000 -0.05841 -0.05648 2.10067 D44 -1.05819 0.00233 0.00000 0.12292 0.12338 -0.93481 D45 3.02616 0.00264 0.00000 0.13491 0.13550 -3.12153 D46 0.90543 -0.00207 0.00000 0.12269 0.11610 1.02153 D47 3.10766 0.00227 0.00000 0.11872 0.11940 -3.05612 D48 0.90882 0.00258 0.00000 0.13072 0.13152 1.04034 D49 -1.21190 -0.00213 0.00000 0.11850 0.11212 -1.09979 D50 1.08371 -0.00216 0.00000 0.10366 0.10348 1.18719 D51 -1.11513 -0.00184 0.00000 0.11565 0.11561 -0.99953 D52 3.04733 -0.00656 0.00000 0.10343 0.09620 -3.13966 D53 0.89712 -0.00422 0.00000 0.04270 0.03928 0.93640 D54 -1.09059 -0.00714 0.00000 0.02933 0.02771 -1.06287 D55 -3.10029 -0.00349 0.00000 0.04668 0.04441 -3.05587 D56 1.19519 -0.00642 0.00000 0.03331 0.03285 1.22804 D57 -1.08944 -0.00332 0.00000 0.04271 0.04110 -1.04834 D58 -3.07715 -0.00624 0.00000 0.02933 0.02954 -3.04761 D59 0.03321 0.00052 0.00000 -0.17892 -0.17706 -0.14385 D60 -2.27138 0.00124 0.00000 -0.27084 -0.27005 -2.54143 D61 1.99245 0.00219 0.00000 -0.19348 -0.18746 1.80499 D62 2.21973 -0.00001 0.00000 -0.20870 -0.20831 2.01142 D63 -0.08486 0.00072 0.00000 -0.30062 -0.30129 -0.38615 D64 -2.10421 0.00166 0.00000 -0.22326 -0.21871 -2.32293 D65 -2.02853 -0.00085 0.00000 -0.20301 -0.20298 -2.23151 D66 1.95006 -0.00013 0.00000 -0.29493 -0.29596 1.65410 D67 -0.06930 0.00082 0.00000 -0.21757 -0.21338 -0.28268 D68 -2.38858 0.00379 0.00000 0.26061 0.26792 -2.12066 D69 -0.46087 0.00257 0.00000 0.24418 0.24781 -0.21306 D70 1.68889 0.00094 0.00000 0.25844 0.26073 1.94962 D71 2.67205 -0.00416 0.00000 0.11353 0.10596 2.77801 D72 0.58461 -0.00340 0.00000 0.11123 0.11042 0.69503 D73 -1.48906 -0.00367 0.00000 0.09389 0.09274 -1.39633 D74 -1.21293 -0.00329 0.00000 -0.18832 -0.18881 -1.40174 D75 2.86792 -0.00552 0.00000 -0.18687 -0.18853 2.67939 D76 0.84540 -0.00625 0.00000 -0.19166 -0.19333 0.65207 D77 1.09753 0.00708 0.00000 0.02976 0.02781 1.12534 D78 -2.91920 0.00471 0.00000 0.02607 0.02572 -2.89348 D79 -0.91348 0.00761 0.00000 0.05444 0.05267 -0.86080 Item Value Threshold Converged? Maximum Force 0.011788 0.000450 NO RMS Force 0.003608 0.000300 NO Maximum Displacement 0.479826 0.001800 NO RMS Displacement 0.114310 0.001200 NO Predicted change in Energy= 1.487466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366492 0.881907 -0.094642 2 6 0 2.318036 1.166911 -1.589062 3 6 0 2.328636 -1.368691 -1.164550 4 6 0 2.501400 -0.455640 0.072447 5 1 0 2.134386 1.624585 0.640638 6 1 0 2.370720 2.160802 -2.045810 7 1 0 1.948811 -2.325176 -0.781706 8 1 0 3.016177 -0.912107 0.905137 9 6 0 0.921505 0.469271 -1.874582 10 1 0 0.182304 1.043990 -2.431130 11 1 0 0.392741 0.307385 -0.900351 12 6 0 1.369406 -0.891812 -2.358913 13 1 0 1.975198 -0.685503 -3.272586 14 1 0 0.668502 -1.668925 -2.664723 15 6 0 3.643266 -1.160736 -1.952733 16 6 0 3.653771 0.435383 -2.078295 17 6 0 5.659609 -0.275604 -1.199536 18 1 0 3.693525 -1.728346 -2.894344 19 1 0 4.077877 0.841075 -3.006006 20 1 0 6.169493 -0.210823 -2.173958 21 1 0 6.313102 -0.284071 -0.325595 22 8 0 4.847456 -1.486917 -1.227928 23 8 0 4.665658 0.737582 -1.044876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522126 0.000000 3 C 2.492253 2.570914 0.000000 4 C 1.354677 2.329572 1.547149 0.000000 5 H 1.070552 2.283584 3.500876 2.187435 0.000000 6 H 2.332949 1.095086 3.638091 3.368955 2.749616 7 H 3.306341 3.603168 1.098044 2.128402 4.202155 8 H 2.154097 3.321257 2.228179 1.080153 2.698578 9 C 2.329473 1.586986 2.421212 2.672537 3.021947 10 H 3.202519 2.299030 3.468717 3.727599 3.685577 11 H 2.207926 2.218078 2.574242 2.444378 2.672637 12 C 3.044205 2.393932 1.604381 2.717199 3.989331 13 H 3.564999 2.526505 2.243988 3.393962 4.546996 14 H 3.999403 3.452531 2.257589 3.510509 4.890954 15 C 3.042210 2.703041 1.546845 2.429480 4.093935 16 C 2.406523 1.599584 2.417767 2.597610 3.333967 17 C 3.661316 3.660422 3.505915 3.409492 4.407284 18 H 4.051267 3.460960 2.232591 3.441336 5.115580 19 H 3.377358 2.282748 3.366581 3.693728 4.205837 20 H 4.469947 4.132067 4.136635 4.308269 5.250978 21 H 4.121719 4.434213 4.213812 3.836267 4.694490 22 O 3.612595 3.683909 2.522389 2.873759 4.531416 23 O 2.491975 2.447813 3.148393 2.712232 3.167818 6 7 8 9 10 6 H 0.000000 7 H 4.679739 0.000000 8 H 4.308999 2.445705 0.000000 9 C 2.234015 3.171540 3.744689 0.000000 10 H 2.486947 4.146375 4.794563 1.089250 0.000000 11 H 2.942725 3.060360 3.410185 1.120235 1.711770 12 C 3.227866 2.208579 3.655993 1.512527 2.271950 13 H 3.124559 2.982232 4.311422 2.097185 2.629384 14 H 4.236438 2.369728 4.339153 2.293515 2.766019 15 C 3.558181 2.366094 2.936405 3.173486 4.131336 16 C 2.150429 3.494098 3.335135 2.740060 3.542030 17 C 4.179599 4.259735 3.438389 4.843568 5.767063 18 H 4.194674 2.804189 3.944756 3.681512 4.497676 19 H 2.361788 4.416511 4.415642 3.373580 3.942987 20 H 4.480146 4.921688 4.462738 5.300334 6.122673 21 H 4.947618 4.839544 3.574751 5.660054 6.616926 22 O 4.484307 3.050235 2.869487 4.433726 5.442135 23 O 2.879959 4.102560 3.040529 3.844358 4.702771 11 12 13 14 15 11 H 0.000000 12 C 2.125877 0.000000 13 H 3.019519 1.115502 0.000000 14 H 2.663617 1.090271 1.744726 0.000000 15 C 3.718709 2.325455 2.179521 3.100711 0.000000 16 C 3.469619 2.656787 2.345277 3.699168 1.601085 17 C 5.307474 4.486614 4.247404 5.385096 2.327317 18 H 4.360664 2.527450 2.045296 3.034308 1.100608 19 H 4.277714 3.279854 2.612042 4.247400 2.303371 20 H 5.938138 4.851679 4.361699 5.712077 2.707970 21 H 5.977528 5.379950 5.259593 6.265050 3.247175 22 O 4.813659 3.705416 3.615627 4.422801 1.442848 23 O 4.296950 3.904728 3.771796 4.938870 2.339466 16 17 18 19 20 16 C 0.000000 17 C 2.302413 0.000000 18 H 2.312842 2.974612 0.000000 19 H 1.097770 2.648052 2.600407 0.000000 20 H 2.599152 1.101670 2.992031 2.484683 0.000000 21 H 3.265213 1.091283 3.942916 3.666986 1.855380 22 O 2.417281 1.458656 2.041271 3.028756 2.066682 23 O 1.477564 1.427727 3.232085 2.049934 2.106138 21 22 23 21 H 0.000000 22 O 2.099801 0.000000 23 O 2.067658 2.239410 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799994 -1.368268 0.891836 2 6 0 1.023023 -1.081202 -0.586244 3 6 0 0.619011 1.109740 0.696779 4 6 0 0.464518 -0.204420 1.498518 5 1 0 1.066275 -2.301722 1.343320 6 1 0 1.151638 -1.839452 -1.365814 7 1 0 0.824888 1.892405 1.438904 8 1 0 -0.182387 -0.136598 2.360866 9 6 0 2.328146 -0.194332 -0.417008 10 1 0 3.187886 -0.450558 -1.034796 11 1 0 2.738604 -0.348741 0.613821 12 6 0 1.739757 1.198718 -0.447796 13 1 0 1.254088 1.282332 -1.448535 14 1 0 2.349703 2.098454 -0.363343 15 6 0 -0.576703 1.076562 -0.283985 16 6 0 -0.352150 -0.356052 -0.962709 17 6 0 -2.509050 -0.215466 -0.169537 18 1 0 -0.620480 1.941172 -0.963597 19 1 0 -0.629483 -0.434079 -2.021999 20 1 0 -2.914476 0.030747 -1.163864 21 1 0 -3.233722 -0.591001 0.554841 22 8 0 -1.875348 0.995704 0.339547 23 8 0 -1.401128 -1.112534 -0.248164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1761704 1.1663109 1.0321159 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.6441439298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998000 -0.062135 0.004129 -0.010830 Ang= -7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.224223674490E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9994 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 -0.005207068 -0.008554814 -0.004109184 2 6 0.000396989 -0.006059463 0.002549908 3 6 0.003996826 0.003405132 -0.003979193 4 6 0.003019315 0.002004750 -0.003593278 5 1 0.011858441 0.002641253 0.001301866 6 1 -0.003633164 0.005793702 0.012052846 7 1 0.011832732 -0.007091881 -0.006199243 8 1 -0.013503715 -0.003414380 0.006605088 9 6 0.003667377 0.000008301 -0.002123196 10 1 0.007498891 -0.000037319 -0.009974989 11 1 -0.006670165 0.005125605 -0.002889051 12 6 0.002698460 -0.000417501 0.012436081 13 1 -0.007614286 -0.009139073 -0.007637331 14 1 -0.006775640 0.004445288 0.007119048 15 6 -0.000256999 0.007862935 0.005678474 16 6 0.001933973 0.001115751 0.004629331 17 6 -0.007532307 -0.005961764 0.000372266 18 1 0.002199468 0.000443645 -0.000603021 19 1 -0.006786041 -0.002688153 -0.003933754 20 1 0.002983146 0.002352572 0.001662700 21 1 -0.003265675 -0.001025300 0.002102458 22 8 0.003298762 -0.003094017 0.000324481 23 8 0.005860682 0.012284733 -0.011792307 ------------------------------------------------------------------- Cartesian Forces: Max 0.013503715 RMS 0.005939484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929514 RMS 0.002893042 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00512 0.00643 0.00933 0.01169 0.01483 Eigenvalues --- 0.01662 0.02210 0.02477 0.02708 0.03225 Eigenvalues --- 0.03338 0.03484 0.03661 0.03796 0.04142 Eigenvalues --- 0.04285 0.04548 0.04783 0.05172 0.05557 Eigenvalues --- 0.05609 0.05775 0.06758 0.07116 0.07421 Eigenvalues --- 0.07558 0.07810 0.08268 0.08831 0.08931 Eigenvalues --- 0.09038 0.09391 0.09956 0.10705 0.11122 Eigenvalues --- 0.13811 0.15136 0.18482 0.19720 0.20519 Eigenvalues --- 0.22247 0.23201 0.23942 0.24253 0.25100 Eigenvalues --- 0.25186 0.25505 0.25634 0.25743 0.26343 Eigenvalues --- 0.26775 0.27212 0.27376 0.28846 0.29826 Eigenvalues --- 0.30103 0.30368 0.32233 0.34006 0.34745 Eigenvalues --- 0.41965 0.47757 0.64077 Eigenvectors required to have negative eigenvalues: D63 D27 D24 D66 D60 1 0.24788 -0.22523 -0.22295 0.21810 0.19854 D28 D25 D21 D64 D62 1 -0.19747 -0.19520 -0.18572 0.18528 0.17652 RFO step: Lambda0=2.441471182D-02 Lambda=-2.36439853D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10294360 RMS(Int)= 0.02611756 Iteration 2 RMS(Cart)= 0.02006935 RMS(Int)= 0.00335913 Iteration 3 RMS(Cart)= 0.00061897 RMS(Int)= 0.00329696 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00329696 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00329696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87640 -0.00104 0.00000 0.00263 0.00213 2.87853 R2 2.55997 -0.00037 0.00000 -0.00043 -0.00244 2.55753 R3 2.02305 0.00016 0.00000 -0.00092 -0.00092 2.02213 R4 2.06941 0.00006 0.00000 -0.00443 -0.00443 2.06499 R5 2.99897 -0.00054 0.00000 0.00447 0.00628 3.00525 R6 3.02278 -0.00158 0.00000 -0.01170 -0.01145 3.01133 R7 2.92369 0.00025 0.00000 0.00273 0.00172 2.92541 R8 2.07500 -0.00008 0.00000 0.00017 0.00017 2.07517 R9 3.03184 0.00174 0.00000 -0.00574 -0.00558 3.02626 R10 2.92311 -0.00113 0.00000 0.00928 0.00860 2.93171 R11 2.04119 0.00010 0.00000 0.00126 0.00126 2.04246 R12 2.05838 -0.00001 0.00000 0.00304 0.00304 2.06143 R13 2.11694 -0.00010 0.00000 -0.00213 -0.00213 2.11481 R14 2.85826 -0.00055 0.00000 -0.00042 0.00253 2.86079 R15 2.10799 0.00043 0.00000 0.00253 0.00253 2.11053 R16 2.06031 -0.00081 0.00000 -0.00335 -0.00335 2.05696 R17 3.02561 0.00102 0.00000 -0.02127 -0.03025 2.99536 R18 2.07985 0.00039 0.00000 0.00732 0.00732 2.08717 R19 2.72659 0.00081 0.00000 -0.01203 -0.01155 2.71504 R20 2.07448 -0.00029 0.00000 0.00013 0.00013 2.07462 R21 2.79219 -0.00325 0.00000 0.02810 0.02524 2.81743 R22 2.08186 0.00005 0.00000 -0.00292 -0.00292 2.07893 R23 2.06223 -0.00026 0.00000 0.00287 0.00287 2.06509 R24 2.75646 -0.00119 0.00000 0.01857 0.02673 2.78319 R25 2.69801 0.00036 0.00000 -0.01546 -0.01272 2.68529 A1 1.88509 0.00117 0.00000 -0.00971 -0.01051 1.87458 A2 2.13830 -0.00071 0.00000 0.00280 0.00249 2.14078 A3 2.24188 -0.00020 0.00000 -0.00142 -0.00079 2.24109 A4 2.18695 -0.00150 0.00000 0.03320 0.03185 2.21880 A5 1.69344 0.00246 0.00000 -0.00781 -0.00757 1.68588 A6 1.75999 -0.00207 0.00000 -0.05508 -0.05283 1.70716 A7 1.94580 -0.00039 0.00000 -0.01836 -0.01650 1.92930 A8 1.82071 0.00174 0.00000 0.02633 0.02924 1.84995 A9 2.07005 -0.00066 0.00000 0.02225 0.01499 2.08504 A10 1.84827 0.00176 0.00000 -0.01675 -0.01747 1.83081 A11 2.07894 -0.00186 0.00000 -0.04256 -0.04183 2.03711 A12 1.80612 -0.00157 0.00000 0.05050 0.04896 1.85508 A13 1.88773 0.00022 0.00000 0.04496 0.04751 1.93525 A14 2.20030 -0.00194 0.00000 -0.04162 -0.03854 2.16176 A15 1.65976 0.00287 0.00000 -0.00322 -0.00561 1.65415 A16 2.06343 0.00074 0.00000 0.02885 0.02820 2.09163 A17 2.16494 0.00041 0.00000 0.00129 -0.00092 2.16401 A18 2.00444 -0.00047 0.00000 -0.00287 -0.00440 2.00004 A19 2.04561 -0.00109 0.00000 -0.03461 -0.03282 2.01278 A20 1.89909 -0.00063 0.00000 0.01154 0.01033 1.90942 A21 1.76461 0.00222 0.00000 0.03360 0.03204 1.79665 A22 1.77244 0.00083 0.00000 0.00893 0.00888 1.78132 A23 2.10848 -0.00088 0.00000 -0.01632 -0.01568 2.09280 A24 1.86316 -0.00061 0.00000 0.00046 0.00029 1.86345 A25 1.77843 0.00225 0.00000 0.02617 0.02313 1.80156 A26 1.91775 0.00010 0.00000 0.00106 0.00044 1.91819 A27 1.96201 -0.00060 0.00000 -0.00434 -0.00285 1.95916 A28 1.83037 -0.00005 0.00000 -0.01055 -0.01001 1.82035 A29 1.82472 0.00040 0.00000 0.02190 0.02182 1.84654 A30 1.75133 0.00034 0.00000 -0.01838 -0.02321 1.72813 A31 1.98822 0.00037 0.00000 -0.04902 -0.05022 1.93800 A32 2.00749 -0.00136 0.00000 0.02042 0.02791 2.03540 A33 2.03390 -0.00115 0.00000 -0.02706 -0.02818 2.00573 A34 1.83308 0.00114 0.00000 0.03759 0.03200 1.86508 A35 1.84946 0.00057 0.00000 0.03969 0.04108 1.89054 A36 2.01135 0.00108 0.00000 0.02812 0.02411 2.03546 A37 1.99552 0.00024 0.00000 0.02552 0.02583 2.02135 A38 1.83840 -0.00207 0.00000 0.00537 0.01361 1.85202 A39 2.02330 -0.00157 0.00000 0.02415 0.02080 2.04410 A40 1.72494 0.00167 0.00000 -0.06481 -0.07371 1.65123 A41 1.82441 0.00072 0.00000 -0.04853 -0.04591 1.77850 A42 2.01710 0.00031 0.00000 -0.00151 -0.00153 2.01557 A43 1.86430 0.00128 0.00000 0.01570 0.01539 1.87969 A44 1.95659 -0.00167 0.00000 0.02401 0.02595 1.98254 A45 1.92044 -0.00224 0.00000 -0.03543 -0.03323 1.88721 A46 1.91309 -0.00168 0.00000 -0.01227 -0.01252 1.90057 A47 1.77604 0.00459 0.00000 0.01001 0.00498 1.78102 A48 1.86161 -0.00286 0.00000 -0.04190 -0.05369 1.80791 A49 1.82953 -0.00082 0.00000 -0.06119 -0.07006 1.75947 A50 3.74044 0.00165 0.00000 0.02182 0.02028 3.76072 A51 2.32511 -0.00122 0.00000 -0.02593 -0.02543 2.29968 D1 -2.96541 -0.00141 0.00000 -0.01887 -0.01650 -2.98191 D2 1.17714 -0.00224 0.00000 -0.00656 -0.00587 1.17127 D3 -0.93438 -0.00175 0.00000 -0.01335 -0.00691 -0.94129 D4 0.36286 -0.00276 0.00000 0.02430 0.02445 0.38731 D5 -1.77777 -0.00359 0.00000 0.03661 0.03507 -1.74270 D6 2.39389 -0.00310 0.00000 0.02981 0.03403 2.42792 D7 -0.18099 0.00289 0.00000 0.01933 0.01947 -0.16152 D8 2.60705 0.00511 0.00000 0.11163 0.10945 2.71650 D9 2.75940 0.00428 0.00000 -0.02669 -0.02421 2.73519 D10 -0.73574 0.00651 0.00000 0.06562 0.06576 -0.66998 D11 2.26704 0.00467 0.00000 0.05253 0.05211 2.31915 D12 0.27052 0.00473 0.00000 0.05384 0.05344 0.32396 D13 -1.68698 0.00464 0.00000 0.03424 0.03435 -1.65264 D14 -0.04375 0.00508 0.00000 0.02751 0.02760 -0.01615 D15 -2.04027 0.00514 0.00000 0.02881 0.02893 -2.01134 D16 2.28541 0.00505 0.00000 0.00921 0.00984 2.29525 D17 -2.15836 0.00354 0.00000 -0.01049 -0.01052 -2.16888 D18 2.12830 0.00360 0.00000 -0.00918 -0.00919 2.11911 D19 0.17080 0.00351 0.00000 -0.02878 -0.02828 0.14252 D20 1.17361 -0.00098 0.00000 0.14663 0.14528 1.31889 D21 -2.70015 -0.00195 0.00000 0.25066 0.24894 -2.45121 D22 -0.70741 -0.00223 0.00000 0.20824 0.21483 -0.49258 D23 -2.82308 -0.00291 0.00000 0.16908 0.16800 -2.65509 D24 -0.41365 -0.00387 0.00000 0.27311 0.27166 -0.14199 D25 1.57908 -0.00416 0.00000 0.23069 0.23755 1.81663 D26 -0.64606 -0.00242 0.00000 0.18210 0.18192 -0.46414 D27 1.76337 -0.00339 0.00000 0.28613 0.28558 2.04895 D28 -2.52708 -0.00367 0.00000 0.24371 0.25147 -2.27561 D29 -2.63042 -0.00415 0.00000 -0.09076 -0.09451 -2.72493 D30 0.83285 -0.00633 0.00000 -0.17484 -0.17632 0.65654 D31 -0.50156 -0.00366 0.00000 -0.07387 -0.07400 -0.57557 D32 2.96171 -0.00583 0.00000 -0.15795 -0.15581 2.80590 D33 1.30965 -0.00190 0.00000 -0.06216 -0.06775 1.24190 D34 -1.51027 -0.00407 0.00000 -0.14624 -0.14956 -1.65982 D35 0.03659 0.00447 0.00000 0.09343 0.09277 0.12936 D36 1.97040 0.00550 0.00000 0.09417 0.09256 2.06295 D37 -2.28852 0.00570 0.00000 0.11936 0.11820 -2.17032 D38 2.14565 0.00571 0.00000 0.07839 0.07819 2.22384 D39 -2.20373 0.00673 0.00000 0.07914 0.07797 -2.12576 D40 -0.17945 0.00693 0.00000 0.10432 0.10362 -0.07584 D41 -1.85741 0.00508 0.00000 0.04785 0.05078 -1.80663 D42 0.07639 0.00610 0.00000 0.04859 0.05056 0.12696 D43 2.10067 0.00630 0.00000 0.07378 0.07621 2.17687 D44 -0.93481 -0.00062 0.00000 0.15052 0.14944 -0.78536 D45 -3.12153 0.00035 0.00000 0.22221 0.22073 -2.90080 D46 1.02153 0.00038 0.00000 0.19175 0.18418 1.20571 D47 -3.05612 -0.00016 0.00000 0.15430 0.15475 -2.90137 D48 1.04034 0.00081 0.00000 0.22599 0.22604 1.26638 D49 -1.09979 0.00084 0.00000 0.19552 0.18949 -0.91030 D50 1.18719 -0.00203 0.00000 0.11711 0.11543 1.30262 D51 -0.99953 -0.00105 0.00000 0.18880 0.18671 -0.81281 D52 -3.13966 -0.00103 0.00000 0.15834 0.15016 -2.98949 D53 0.93640 -0.00466 0.00000 -0.06375 -0.06674 0.86966 D54 -1.06287 -0.00563 0.00000 -0.07134 -0.07256 -1.13544 D55 -3.05587 -0.00473 0.00000 -0.09268 -0.09433 3.13298 D56 1.22804 -0.00570 0.00000 -0.10028 -0.10015 1.12789 D57 -1.04834 -0.00468 0.00000 -0.09054 -0.09200 -1.14033 D58 -3.04761 -0.00564 0.00000 -0.09814 -0.09782 3.13775 D59 -0.14385 0.00165 0.00000 -0.19076 -0.19036 -0.33421 D60 -2.54143 0.00184 0.00000 -0.29712 -0.29757 -2.83899 D61 1.80499 0.00058 0.00000 -0.21143 -0.20884 1.59614 D62 2.01142 0.00172 0.00000 -0.27989 -0.28042 1.73101 D63 -0.38615 0.00191 0.00000 -0.38625 -0.38763 -0.77378 D64 -2.32293 0.00065 0.00000 -0.30057 -0.29890 -2.62183 D65 -2.23151 0.00259 0.00000 -0.21921 -0.22284 -2.45435 D66 1.65410 0.00277 0.00000 -0.32557 -0.33005 1.32405 D67 -0.28268 0.00152 0.00000 -0.23988 -0.24132 -0.52400 D68 -2.12066 0.00009 0.00000 0.18458 0.18808 -1.93258 D69 -0.21306 0.00056 0.00000 0.19396 0.19291 -0.02015 D70 1.94962 0.00011 0.00000 0.20276 0.20041 2.15003 D71 2.77801 -0.00320 0.00000 0.20992 0.19824 2.97625 D72 0.69503 -0.00436 0.00000 0.20356 0.19690 0.89193 D73 -1.39633 -0.00354 0.00000 0.21842 0.21185 -1.18448 D74 -1.40174 -0.00284 0.00000 -0.09284 -0.09072 -1.49246 D75 2.67939 -0.00264 0.00000 -0.07882 -0.07782 2.60157 D76 0.65207 -0.00214 0.00000 -0.05535 -0.05285 0.59922 D77 1.12534 0.00614 0.00000 -0.08739 -0.08638 1.03896 D78 -2.89348 0.00382 0.00000 -0.08030 -0.07800 -2.97147 D79 -0.86080 0.00288 0.00000 -0.12063 -0.11817 -0.97897 Item Value Threshold Converged? Maximum Force 0.006930 0.000450 NO RMS Force 0.002893 0.000300 NO Maximum Displacement 0.476958 0.001800 NO RMS Displacement 0.114772 0.001200 NO Predicted change in Energy= 6.751640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373970 0.936748 -0.134962 2 6 0 2.320538 1.184415 -1.636998 3 6 0 2.396035 -1.360382 -1.152773 4 6 0 2.526065 -0.395203 0.050562 5 1 0 2.098497 1.680749 0.583100 6 1 0 2.343211 2.150354 -2.147427 7 1 0 2.123706 -2.327915 -0.710497 8 1 0 2.962459 -0.836022 0.935669 9 6 0 0.933595 0.449941 -1.893956 10 1 0 0.220241 1.001482 -2.507880 11 1 0 0.380909 0.350013 -0.925991 12 6 0 1.358852 -0.945049 -2.300085 13 1 0 1.899386 -0.798299 -3.266329 14 1 0 0.620097 -1.721873 -2.488791 15 6 0 3.655799 -1.134743 -2.029652 16 6 0 3.680223 0.450140 -2.026129 17 6 0 5.624168 -0.314117 -1.205287 18 1 0 3.533436 -1.596069 -3.025688 19 1 0 4.285819 0.943012 -2.797869 20 1 0 6.134643 -0.010208 -2.131206 21 1 0 6.273617 -0.474041 -0.341080 22 8 0 4.909276 -1.572063 -1.480323 23 8 0 4.563527 0.553671 -0.829511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523255 0.000000 3 C 2.512615 2.591557 0.000000 4 C 1.353384 2.320624 1.548062 0.000000 5 H 1.070063 2.285713 3.514294 2.185404 0.000000 6 H 2.350276 1.092744 3.649301 3.368153 2.781400 7 H 3.324440 3.637803 1.098131 2.115769 4.212293 8 H 2.152972 3.333594 2.226518 1.080822 2.684189 9 C 2.325020 1.590311 2.442407 2.651675 3.001281 10 H 3.205226 2.281041 3.485513 3.716609 3.680136 11 H 2.223123 2.227985 2.652851 2.471983 2.645434 12 C 3.042923 2.428815 1.601429 2.681466 3.969212 13 H 3.611243 2.600624 2.242702 3.399556 4.582949 14 H 3.960410 3.473264 2.251572 3.441088 4.816639 15 C 3.086100 2.704735 1.551397 2.480021 4.144714 16 C 2.349382 1.593526 2.385347 2.521771 3.290034 17 C 3.643356 3.653210 3.393857 3.343945 4.428112 18 H 4.014452 3.336267 2.203869 3.452563 5.081332 19 H 3.278152 2.295262 3.403417 3.605706 4.093847 20 H 4.361694 4.027252 4.093591 4.234403 5.149491 21 H 4.152115 4.478472 4.059567 3.768785 4.788408 22 O 3.812074 3.784743 2.543319 3.067295 4.768540 23 O 2.328799 2.465943 2.909660 2.413740 3.056492 6 7 8 9 10 6 H 0.000000 7 H 4.708274 0.000000 8 H 4.336749 2.374682 0.000000 9 C 2.223211 3.245524 3.711707 0.000000 10 H 2.440662 4.235405 4.770138 1.090860 0.000000 11 H 2.929806 3.202355 3.396595 1.119109 1.718313 12 C 3.251736 2.241453 3.612969 1.513864 2.264641 13 H 3.184883 2.987026 4.334551 2.091474 2.575653 14 H 4.252034 2.406337 4.242443 2.273519 2.752619 15 C 3.539579 2.347581 3.059915 3.152781 4.073723 16 C 2.166343 3.445465 3.307816 2.749806 3.536600 17 C 4.210217 4.068591 3.455542 4.802033 5.712265 18 H 4.027862 2.807677 4.073824 3.496591 4.241776 19 H 2.377914 4.441939 4.342298 3.506791 4.076327 20 H 4.363857 4.845390 4.488925 5.226750 6.012117 21 H 5.059489 4.560162 3.567195 5.637464 6.596632 22 O 4.570132 2.987197 3.188866 4.479467 5.446655 23 O 3.035803 3.777623 2.758718 3.784205 4.677776 11 12 13 14 15 11 H 0.000000 12 C 2.126428 0.000000 13 H 3.016882 1.116843 0.000000 14 H 2.606198 1.088496 1.759015 0.000000 15 C 3.761312 2.320577 2.174293 3.125862 0.000000 16 C 3.479339 2.722199 2.503613 3.781015 1.585076 17 C 5.292527 4.448547 4.284428 5.354427 2.286369 18 H 4.258450 2.383095 1.834248 2.965069 1.104483 19 H 4.370801 3.518480 2.991101 4.542539 2.303075 20 H 5.889631 4.869356 4.454996 5.785143 2.723887 21 H 5.978728 5.311728 5.272203 6.175114 3.184458 22 O 4.950532 3.697386 3.584405 4.408685 1.436738 23 O 4.188685 3.831278 3.855328 4.845818 2.261648 16 17 18 19 20 16 C 0.000000 17 C 2.244280 0.000000 18 H 2.282026 3.054246 0.000000 19 H 1.097840 2.430611 2.657991 0.000000 20 H 2.499427 1.100124 3.175111 2.184311 0.000000 21 H 3.227877 1.092801 3.996831 3.463407 1.854457 22 O 2.428535 1.472801 2.069218 2.906928 2.089155 23 O 1.490919 1.420994 3.241245 2.025621 2.116784 21 22 23 21 H 0.000000 22 O 2.089247 0.000000 23 O 2.054061 2.249855 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869232 -1.461067 0.702796 2 6 0 1.080327 -0.989617 -0.730201 3 6 0 0.509097 1.023773 0.798238 4 6 0 0.465007 -0.390727 1.425723 5 1 0 1.219534 -2.408253 1.056577 6 1 0 1.271585 -1.611879 -1.607868 7 1 0 0.567523 1.710262 1.653347 8 1 0 -0.109783 -0.460242 2.338390 9 6 0 2.326893 -0.048512 -0.431061 10 1 0 3.172734 -0.164585 -1.110071 11 1 0 2.777363 -0.330073 0.553929 12 6 0 1.688269 1.311579 -0.246414 13 1 0 1.258057 1.552633 -1.248487 14 1 0 2.286407 2.176331 0.035114 15 6 0 -0.618866 1.062948 -0.266185 16 6 0 -0.356296 -0.338809 -0.957992 17 6 0 -2.462991 -0.286224 -0.186071 18 1 0 -0.506839 1.938081 -0.930622 19 1 0 -0.802422 -0.499587 -1.948130 20 1 0 -2.838348 -0.198205 -1.216426 21 1 0 -3.194282 -0.621005 0.553760 22 8 0 -1.968767 1.038838 0.225143 23 8 0 -1.294428 -1.086780 -0.072957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1975578 1.1885792 1.0292527 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.7173208610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.037707 0.002374 -0.017819 Ang= -4.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.125062690627E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9997 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 -0.014924581 -0.004413508 -0.003363452 2 6 0.000949601 -0.012959865 0.003686556 3 6 -0.001528090 0.005452795 -0.002311335 4 6 0.000971148 -0.006225899 0.004816499 5 1 0.012281911 0.003180621 0.001683458 6 1 -0.002251684 0.006457519 0.012181069 7 1 0.008524531 -0.006290314 -0.008926971 8 1 -0.011081698 -0.001979581 0.004787886 9 6 0.003841025 0.002048441 -0.002473848 10 1 0.006287674 -0.001579995 -0.008879285 11 1 -0.004832108 0.005293744 -0.002734175 12 6 0.002299184 0.001525616 0.012453136 13 1 -0.006438002 -0.009783451 -0.005353443 14 1 -0.005767585 0.003360522 0.005526644 15 6 -0.010956061 0.000359950 -0.001121177 16 6 0.000077077 0.005619643 0.001928502 17 6 0.008169468 -0.013293454 0.013759790 18 1 0.008895602 -0.002889324 -0.000147299 19 1 -0.011142678 -0.000737493 -0.010283939 20 1 0.001985393 0.000445775 0.001689382 21 1 -0.000957534 -0.000884634 0.001166990 22 8 -0.000064147 0.010321700 -0.003635845 23 8 0.015661555 0.016971192 -0.014449144 ------------------------------------------------------------------- Cartesian Forces: Max 0.016971192 RMS 0.007247795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010365431 RMS 0.003687696 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00428 0.00617 0.01013 0.01269 0.01486 Eigenvalues --- 0.01665 0.02220 0.02518 0.02723 0.03231 Eigenvalues --- 0.03325 0.03473 0.03659 0.03798 0.04100 Eigenvalues --- 0.04288 0.04560 0.04774 0.05136 0.05516 Eigenvalues --- 0.05605 0.05774 0.06700 0.07106 0.07385 Eigenvalues --- 0.07566 0.07847 0.08256 0.08804 0.09004 Eigenvalues --- 0.09059 0.09425 0.09872 0.10745 0.11154 Eigenvalues --- 0.13692 0.15133 0.18352 0.19457 0.20462 Eigenvalues --- 0.22182 0.23260 0.23927 0.24249 0.25026 Eigenvalues --- 0.25115 0.25280 0.25630 0.25744 0.25963 Eigenvalues --- 0.26763 0.27188 0.27562 0.29039 0.29799 Eigenvalues --- 0.30080 0.30435 0.32260 0.34021 0.34495 Eigenvalues --- 0.41982 0.47823 0.64081 Eigenvectors required to have negative eigenvalues: D70 D69 D76 D74 D75 1 -0.23061 -0.21976 0.21596 0.21255 0.20717 D68 D63 D66 D60 D30 1 -0.19916 0.19713 0.19055 0.16324 0.16056 RFO step: Lambda0=8.459440957D-03 Lambda=-3.50572240D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10483566 RMS(Int)= 0.04617591 Iteration 2 RMS(Cart)= 0.04434407 RMS(Int)= 0.00538767 Iteration 3 RMS(Cart)= 0.00219295 RMS(Int)= 0.00499224 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00499223 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00499223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87853 0.00167 0.00000 -0.00392 -0.00430 2.87424 R2 2.55753 0.00402 0.00000 -0.00228 -0.00473 2.55280 R3 2.02213 0.00018 0.00000 0.00231 0.00231 2.02443 R4 2.06499 -0.00003 0.00000 0.00562 0.00562 2.07061 R5 3.00525 -0.00085 0.00000 -0.02562 -0.02342 2.98183 R6 3.01133 0.00323 0.00000 -0.00582 -0.00634 3.00498 R7 2.92541 0.00209 0.00000 -0.00153 -0.00307 2.92234 R8 2.07517 -0.00017 0.00000 -0.00117 -0.00117 2.07400 R9 3.02626 -0.00065 0.00000 0.00087 0.00219 3.02845 R10 2.93171 0.00630 0.00000 -0.01553 -0.01640 2.91532 R11 2.04246 0.00025 0.00000 0.00129 0.00129 2.04375 R12 2.06143 0.00009 0.00000 -0.00073 -0.00073 2.06070 R13 2.11481 -0.00045 0.00000 0.00044 0.00044 2.11525 R14 2.86079 -0.00057 0.00000 -0.00406 0.00015 2.86094 R15 2.11053 0.00023 0.00000 -0.00462 -0.00462 2.10591 R16 2.05696 0.00056 0.00000 0.00161 0.00161 2.05857 R17 2.99536 0.00398 0.00000 0.05119 0.03800 3.03335 R18 2.08717 0.00035 0.00000 -0.00872 -0.00872 2.07845 R19 2.71504 0.00431 0.00000 0.02659 0.02358 2.73862 R20 2.07462 0.00075 0.00000 0.00079 0.00079 2.07541 R21 2.81743 0.00827 0.00000 -0.02860 -0.02972 2.78771 R22 2.07893 -0.00038 0.00000 0.00150 0.00150 2.08043 R23 2.06509 0.00048 0.00000 -0.00213 -0.00213 2.06297 R24 2.78319 -0.00011 0.00000 -0.03105 -0.02164 2.76155 R25 2.68529 0.00560 0.00000 0.00551 0.01246 2.69775 A1 1.87458 0.00095 0.00000 0.02391 0.02311 1.89769 A2 2.14078 0.00005 0.00000 -0.01346 -0.01334 2.12745 A3 2.24109 -0.00028 0.00000 -0.00619 -0.00503 2.23606 A4 2.21880 -0.00179 0.00000 -0.06456 -0.06701 2.15178 A5 1.68588 -0.00165 0.00000 0.03160 0.03343 1.71931 A6 1.70716 0.00371 0.00000 0.04090 0.04240 1.74956 A7 1.92930 0.00081 0.00000 0.03440 0.03737 1.96667 A8 1.84995 -0.00179 0.00000 -0.02120 -0.01651 1.83345 A9 2.08504 0.00108 0.00000 -0.02822 -0.03787 2.04717 A10 1.83081 0.00029 0.00000 0.02512 0.02377 1.85457 A11 2.03711 -0.00153 0.00000 0.01306 0.01484 2.05194 A12 1.85508 0.00138 0.00000 -0.06356 -0.06546 1.78962 A13 1.93525 0.00014 0.00000 -0.03635 -0.03378 1.90146 A14 2.16176 -0.00160 0.00000 0.02608 0.03128 2.19304 A15 1.65415 0.00109 0.00000 0.03619 0.03104 1.68518 A16 2.09163 -0.00164 0.00000 -0.01265 -0.01333 2.07830 A17 2.16401 0.00043 0.00000 0.00144 -0.00036 2.16366 A18 2.00004 0.00147 0.00000 -0.00370 -0.00416 1.99588 A19 2.01278 -0.00100 0.00000 0.01325 0.01529 2.02808 A20 1.90942 -0.00085 0.00000 -0.01115 -0.01183 1.89760 A21 1.79665 0.00237 0.00000 -0.00773 -0.01031 1.78634 A22 1.78132 0.00098 0.00000 0.00499 0.00467 1.78599 A23 2.09280 -0.00151 0.00000 0.00024 0.00079 2.09359 A24 1.86345 -0.00011 0.00000 -0.00182 -0.00096 1.86249 A25 1.80156 0.00128 0.00000 0.01568 0.01456 1.81612 A26 1.91819 0.00039 0.00000 0.01522 0.01425 1.93243 A27 1.95916 -0.00029 0.00000 -0.00766 -0.00702 1.95214 A28 1.82035 -0.00011 0.00000 0.00440 0.00343 1.82378 A29 1.84654 -0.00054 0.00000 -0.01678 -0.01643 1.83011 A30 1.72813 0.00231 0.00000 0.03447 0.02783 1.75596 A31 1.93800 -0.00062 0.00000 0.05372 0.05402 1.99202 A32 2.03540 0.00000 0.00000 -0.05757 -0.04436 1.99103 A33 2.00573 0.00032 0.00000 -0.00971 -0.00826 1.99747 A34 1.86508 -0.00245 0.00000 -0.02323 -0.03481 1.83027 A35 1.89054 0.00048 0.00000 -0.00084 -0.00011 1.89043 A36 2.03546 -0.00318 0.00000 0.00198 -0.00466 2.03080 A37 2.02135 0.00012 0.00000 -0.02230 -0.02153 1.99983 A38 1.85202 0.00445 0.00000 -0.02691 -0.01699 1.83502 A39 2.04410 0.00126 0.00000 -0.05103 -0.05316 1.99094 A40 1.65123 -0.00040 0.00000 0.07648 0.06475 1.71598 A41 1.77850 -0.00117 0.00000 0.06466 0.06937 1.84786 A42 2.01557 -0.00048 0.00000 -0.00599 -0.00627 2.00930 A43 1.87969 -0.00150 0.00000 0.02362 0.02338 1.90307 A44 1.98254 -0.00114 0.00000 -0.02350 -0.02041 1.96213 A45 1.88721 0.00461 0.00000 0.01341 0.01732 1.90453 A46 1.90057 0.00361 0.00000 0.01766 0.01843 1.91900 A47 1.78102 -0.00550 0.00000 -0.02565 -0.03415 1.74688 A48 1.80791 0.01037 0.00000 0.01556 -0.01230 1.79562 A49 1.75947 0.00924 0.00000 0.02533 0.01622 1.77569 A50 3.76072 0.00099 0.00000 0.00801 0.00754 3.76826 A51 2.29968 -0.00004 0.00000 -0.00259 -0.00117 2.29851 D1 -2.98191 -0.00160 0.00000 0.01910 0.02220 -2.95970 D2 1.17127 -0.00006 0.00000 -0.01999 -0.01862 1.15265 D3 -0.94129 -0.00160 0.00000 -0.00701 0.00162 -0.93967 D4 0.38731 -0.00457 0.00000 0.00154 0.00146 0.38878 D5 -1.74270 -0.00302 0.00000 -0.03755 -0.03936 -1.78206 D6 2.42792 -0.00456 0.00000 -0.02457 -0.01912 2.40880 D7 -0.16152 0.00062 0.00000 0.00972 0.00950 -0.15201 D8 2.71650 0.00205 0.00000 -0.06106 -0.06435 2.65215 D9 2.73519 0.00388 0.00000 0.02773 0.03086 2.76605 D10 -0.66998 0.00531 0.00000 -0.04305 -0.04300 -0.71298 D11 2.31915 0.00224 0.00000 0.02733 0.02777 2.34692 D12 0.32396 0.00219 0.00000 0.02066 0.02084 0.34480 D13 -1.65264 0.00151 0.00000 0.03093 0.03138 -1.62125 D14 -0.01615 0.00498 0.00000 0.06621 0.06611 0.04996 D15 -2.01134 0.00493 0.00000 0.05955 0.05918 -1.95216 D16 2.29525 0.00424 0.00000 0.06981 0.06972 2.36497 D17 -2.16888 0.00588 0.00000 0.08754 0.08671 -2.08217 D18 2.11911 0.00582 0.00000 0.08088 0.07978 2.19889 D19 0.14252 0.00514 0.00000 0.09114 0.09032 0.23284 D20 1.31889 -0.00263 0.00000 -0.18494 -0.18616 1.13272 D21 -2.45121 -0.00490 0.00000 -0.31180 -0.31418 -2.76539 D22 -0.49258 -0.00342 0.00000 -0.26137 -0.25155 -0.74414 D23 -2.65509 -0.00355 0.00000 -0.24652 -0.24800 -2.90309 D24 -0.14199 -0.00582 0.00000 -0.37338 -0.37602 -0.51802 D25 1.81663 -0.00435 0.00000 -0.32295 -0.31340 1.50323 D26 -0.46414 -0.00323 0.00000 -0.23962 -0.23948 -0.70362 D27 2.04895 -0.00550 0.00000 -0.36648 -0.36750 1.68145 D28 -2.27561 -0.00403 0.00000 -0.31605 -0.30487 -2.58048 D29 -2.72493 -0.00377 0.00000 0.05993 0.05593 -2.66900 D30 0.65654 -0.00497 0.00000 0.12343 0.12220 0.77874 D31 -0.57557 -0.00435 0.00000 0.04086 0.04042 -0.53515 D32 2.80590 -0.00555 0.00000 0.10436 0.10670 2.91260 D33 1.24190 -0.00289 0.00000 0.05216 0.04437 1.28626 D34 -1.65982 -0.00409 0.00000 0.11566 0.11065 -1.54918 D35 0.12936 0.00637 0.00000 -0.04300 -0.04314 0.08623 D36 2.06295 0.00701 0.00000 -0.02463 -0.02630 2.03665 D37 -2.17032 0.00641 0.00000 -0.04040 -0.04197 -2.21228 D38 2.22384 0.00576 0.00000 -0.02898 -0.02797 2.19587 D39 -2.12576 0.00640 0.00000 -0.01062 -0.01113 -2.13689 D40 -0.07584 0.00580 0.00000 -0.02639 -0.02680 -0.10264 D41 -1.80663 0.00459 0.00000 0.00604 0.01058 -1.79605 D42 0.12696 0.00523 0.00000 0.02441 0.02742 0.15437 D43 2.17687 0.00463 0.00000 0.00863 0.01175 2.18862 D44 -0.78536 -0.00028 0.00000 -0.16826 -0.16621 -0.95157 D45 -2.90080 -0.00164 0.00000 -0.19839 -0.19831 -3.09910 D46 1.20571 -0.00177 0.00000 -0.19737 -0.20789 0.99782 D47 -2.90137 -0.00083 0.00000 -0.16227 -0.15909 -3.06046 D48 1.26638 -0.00219 0.00000 -0.19240 -0.19119 1.07520 D49 -0.91030 -0.00231 0.00000 -0.19138 -0.20077 -1.11107 D50 1.30262 -0.00115 0.00000 -0.15701 -0.15660 1.14602 D51 -0.81281 -0.00251 0.00000 -0.18715 -0.18869 -1.00151 D52 -2.98949 -0.00263 0.00000 -0.18612 -0.19828 3.09541 D53 0.86966 -0.00290 0.00000 0.01447 0.01185 0.88151 D54 -1.13544 -0.00379 0.00000 -0.01003 -0.01106 -1.14649 D55 3.13298 -0.00323 0.00000 0.02582 0.02404 -3.12616 D56 1.12789 -0.00412 0.00000 0.00132 0.00113 1.12902 D57 -1.14033 -0.00295 0.00000 0.03105 0.02986 -1.11048 D58 3.13775 -0.00384 0.00000 0.00655 0.00695 -3.13848 D59 -0.33421 0.00198 0.00000 0.23186 0.23325 -0.10096 D60 -2.83899 0.00472 0.00000 0.34960 0.34919 -2.48981 D61 1.59614 0.00601 0.00000 0.24469 0.24948 1.84562 D62 1.73101 0.00280 0.00000 0.31242 0.31177 2.04278 D63 -0.77378 0.00554 0.00000 0.43015 0.42771 -0.34607 D64 -2.62183 0.00683 0.00000 0.32524 0.32800 -2.29383 D65 -2.45435 0.00185 0.00000 0.28874 0.28288 -2.17146 D66 1.32405 0.00460 0.00000 0.40647 0.39882 1.72287 D67 -0.52400 0.00588 0.00000 0.30156 0.29911 -0.22489 D68 -1.93258 -0.00113 0.00000 -0.33420 -0.32477 -2.25735 D69 -0.02015 0.00012 0.00000 -0.33560 -0.33301 -0.35316 D70 2.15003 -0.00071 0.00000 -0.36196 -0.36328 1.78675 D71 2.97625 -0.00774 0.00000 -0.12402 -0.13983 2.83642 D72 0.89193 -0.00532 0.00000 -0.14811 -0.15495 0.73698 D73 -1.18448 -0.00627 0.00000 -0.13022 -0.13881 -1.32329 D74 -1.49246 -0.00242 0.00000 0.26019 0.26355 -1.22890 D75 2.60157 -0.00377 0.00000 0.24430 0.24463 2.84619 D76 0.59922 -0.00706 0.00000 0.23110 0.23335 0.83258 D77 1.03896 0.00465 0.00000 -0.02985 -0.02872 1.01025 D78 -2.97147 0.00617 0.00000 -0.04203 -0.03823 -3.00971 D79 -0.97897 0.01016 0.00000 -0.03217 -0.02810 -1.00707 Item Value Threshold Converged? Maximum Force 0.010365 0.000450 NO RMS Force 0.003688 0.000300 NO Maximum Displacement 0.714539 0.001800 NO RMS Displacement 0.137933 0.001200 NO Predicted change in Energy=-1.853735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361893 0.852725 -0.074462 2 6 0 2.328209 1.172660 -1.561031 3 6 0 2.331426 -1.397529 -1.161812 4 6 0 2.470144 -0.485040 0.078990 5 1 0 2.119558 1.586030 0.667958 6 1 0 2.410579 2.190135 -1.959225 7 1 0 1.963861 -2.363718 -0.793158 8 1 0 2.935897 -0.959718 0.931871 9 6 0 0.950404 0.490187 -1.915572 10 1 0 0.272378 1.071099 -2.541636 11 1 0 0.358367 0.365419 -0.973846 12 6 0 1.377663 -0.896304 -2.348148 13 1 0 1.963593 -0.729201 -3.281232 14 1 0 0.634644 -1.646719 -2.615514 15 6 0 3.666478 -1.165360 -1.899183 16 6 0 3.652459 0.433625 -2.039391 17 6 0 5.650559 -0.252123 -1.259307 18 1 0 3.752924 -1.705223 -2.853536 19 1 0 4.065206 0.803823 -2.987424 20 1 0 6.038430 -0.211514 -2.288833 21 1 0 6.410797 -0.227232 -0.476254 22 8 0 4.840848 -1.458454 -1.102205 23 8 0 4.661753 0.746971 -1.010152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520980 0.000000 3 C 2.499380 2.601011 0.000000 4 C 1.350882 2.336190 1.546438 0.000000 5 H 1.071284 2.276576 3.506361 2.181542 0.000000 6 H 2.311573 1.095718 3.676066 3.363693 2.711407 7 H 3.319708 3.637079 1.097511 2.132228 4.214215 8 H 2.151078 3.336297 2.222740 1.081503 2.686427 9 C 2.348068 1.577915 2.457407 2.690532 3.040135 10 H 3.240479 2.279987 3.498245 3.757583 3.738812 11 H 2.249549 2.208326 2.652598 2.508256 2.699482 12 C 3.032731 2.409087 1.602587 2.693261 3.976089 13 H 3.597848 2.590195 2.252533 3.406949 4.580471 14 H 3.960752 3.453838 2.248203 3.461057 4.841159 15 C 3.017320 2.715078 1.542719 2.409817 4.068577 16 C 2.387918 1.590169 2.422478 2.594100 3.317764 17 C 3.666043 3.627541 3.512563 3.458371 4.422796 18 H 4.025086 3.461588 2.230978 3.425505 5.089317 19 H 3.374762 2.277674 3.344369 3.688942 4.214168 20 H 4.421874 4.026335 4.051998 4.291162 5.227937 21 H 4.209676 4.450164 4.298936 3.987920 4.797069 22 O 3.541613 3.666965 2.510868 2.821878 4.450593 23 O 2.485167 2.435180 3.170537 2.739933 3.159561 6 7 8 9 10 6 H 0.000000 7 H 4.721953 0.000000 8 H 4.307664 2.427302 0.000000 9 C 2.241392 3.229812 3.761960 0.000000 10 H 2.482608 4.209069 4.825329 1.090474 0.000000 11 H 2.917556 3.171505 3.468631 1.119340 1.721437 12 C 3.277846 2.216963 3.631892 1.513945 2.264899 13 H 3.235741 2.976937 4.329982 2.092483 2.578428 14 H 4.278563 2.366831 4.283886 2.270681 2.742851 15 C 3.583327 2.357595 2.931024 3.180906 4.115144 16 C 2.152677 3.497083 3.359057 2.705482 3.476143 17 C 4.117278 4.274092 3.559682 4.803454 5.685078 18 H 4.216099 2.807048 3.943681 3.681538 4.463120 19 H 2.390992 4.389051 4.443680 3.308962 3.828277 20 H 4.363240 4.844702 4.534143 5.149730 5.912390 21 H 4.903530 4.943707 3.820246 5.692295 6.605426 22 O 4.466866 3.031841 2.831085 4.426548 5.416781 23 O 2.837471 4.123359 3.108508 3.828816 4.660162 11 12 13 14 15 11 H 0.000000 12 C 2.125938 0.000000 13 H 3.016450 1.114398 0.000000 14 H 2.611532 1.089351 1.746746 0.000000 15 C 3.760735 2.347900 2.236093 3.152277 0.000000 16 C 3.462814 2.653062 2.397207 3.710385 1.605182 17 C 5.335741 4.456252 4.231962 5.379925 2.275966 18 H 4.398159 2.559615 2.082606 3.127898 1.099871 19 H 4.241150 3.243762 2.617874 4.232284 2.284937 20 H 5.858767 4.711179 4.225773 5.600664 2.586080 21 H 6.101699 5.411477 5.281808 6.321022 3.230495 22 O 4.841035 3.723175 3.682195 4.474114 1.449214 23 O 4.320420 3.908430 3.823212 4.952226 2.331943 16 17 18 19 20 16 C 0.000000 17 C 2.251929 0.000000 18 H 2.290763 2.872992 0.000000 19 H 1.098260 2.571917 2.531947 0.000000 20 H 2.484207 1.100916 2.788117 2.326489 0.000000 21 H 3.238604 1.091675 3.860080 3.587596 1.850499 22 O 2.422922 1.461351 2.076447 3.045254 2.096938 23 O 1.475192 1.427587 3.199576 2.066084 2.109255 21 22 23 21 H 0.000000 22 O 2.091044 0.000000 23 O 2.072022 2.214599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785038 -1.301527 0.975073 2 6 0 1.005894 -1.127671 -0.519710 3 6 0 0.621815 1.169628 0.637943 4 6 0 0.485314 -0.098741 1.512059 5 1 0 1.049163 -2.205980 1.484829 6 1 0 1.098880 -1.968808 -1.215727 7 1 0 0.819821 1.999097 1.328816 8 1 0 -0.120438 0.033364 2.398209 9 6 0 2.308615 -0.239222 -0.461465 10 1 0 3.115730 -0.523283 -1.137489 11 1 0 2.784038 -0.364086 0.544171 12 6 0 1.744961 1.165203 -0.505213 13 1 0 1.280350 1.247972 -1.514752 14 1 0 2.404049 2.029225 -0.429365 15 6 0 -0.592093 1.057055 -0.307433 16 6 0 -0.351848 -0.405378 -0.924021 17 6 0 -2.489923 -0.197836 -0.248190 18 1 0 -0.656047 1.861319 -1.054952 19 1 0 -0.617171 -0.492849 -1.986155 20 1 0 -2.766607 0.053877 -1.283614 21 1 0 -3.312845 -0.542999 0.380630 22 8 0 -1.867135 0.967750 0.375584 23 8 0 -1.406060 -1.124740 -0.184191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1699014 1.1693092 1.0404999 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.9384950639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997870 0.062114 -0.003230 0.019690 Ang= 7.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.295881045604E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9992 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 -0.011045553 -0.006856474 -0.003529546 2 6 0.003132250 -0.008807793 0.001822499 3 6 0.000677422 0.010717577 -0.003064191 4 6 0.002677056 -0.002644886 0.000427732 5 1 0.012260602 0.002536363 0.001878070 6 1 -0.004348556 0.004507639 0.009963161 7 1 0.011070140 -0.006518739 -0.006548124 8 1 -0.012896410 -0.002548940 0.005838219 9 6 0.002972227 0.001827422 0.001888079 10 1 0.006737693 -0.001249715 -0.008587553 11 1 -0.005187593 0.005240055 -0.002663208 12 6 0.003126785 -0.002306664 0.009822932 13 1 -0.004732802 -0.009832612 -0.005257617 14 1 -0.006301592 0.003063625 0.005711118 15 6 -0.008724307 0.004132352 0.004072798 16 6 -0.000479315 0.003920962 0.002647155 17 6 0.002085643 -0.008107377 0.014132792 18 1 0.003431353 -0.001499834 0.000932394 19 1 -0.006301389 -0.000602965 -0.003155525 20 1 0.003512387 0.000776361 0.001338447 21 1 -0.002681926 -0.000474597 0.002531322 22 8 0.002876310 -0.000650612 -0.011799825 23 8 0.008139575 0.015378852 -0.018401129 ------------------------------------------------------------------- Cartesian Forces: Max 0.018401129 RMS 0.006536123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009317340 RMS 0.003005439 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00569 0.00612 0.01017 0.01267 0.01484 Eigenvalues --- 0.01664 0.02218 0.02511 0.02713 0.03233 Eigenvalues --- 0.03339 0.03508 0.03667 0.03804 0.04151 Eigenvalues --- 0.04289 0.04573 0.04793 0.05170 0.05555 Eigenvalues --- 0.05622 0.05779 0.06763 0.07096 0.07450 Eigenvalues --- 0.07571 0.07826 0.08286 0.08801 0.08965 Eigenvalues --- 0.09018 0.09365 0.09937 0.10716 0.11158 Eigenvalues --- 0.13762 0.15180 0.18280 0.19211 0.20365 Eigenvalues --- 0.22179 0.23141 0.23689 0.24277 0.25103 Eigenvalues --- 0.25169 0.25377 0.25633 0.25749 0.25971 Eigenvalues --- 0.26777 0.27063 0.27179 0.28884 0.29735 Eigenvalues --- 0.30008 0.30402 0.32262 0.34064 0.34844 Eigenvalues --- 0.41936 0.47853 0.64214 Eigenvectors required to have negative eigenvalues: D40 D39 D30 D10 D37 1 0.22286 0.21563 -0.21175 0.19800 0.19483 D32 D36 D38 D14 D15 1 -0.18860 0.18760 0.18482 0.17403 0.17304 RFO step: Lambda0=3.558898723D-02 Lambda=-9.19096135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09536280 RMS(Int)= 0.01238542 Iteration 2 RMS(Cart)= 0.01226869 RMS(Int)= 0.00183696 Iteration 3 RMS(Cart)= 0.00014398 RMS(Int)= 0.00183167 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00183167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87424 0.00110 0.00000 0.00293 0.00498 2.87922 R2 2.55280 0.00085 0.00000 0.01300 0.01453 2.56732 R3 2.02443 0.00026 0.00000 -0.00118 -0.00118 2.02326 R4 2.07061 0.00024 0.00000 -0.00488 -0.00488 2.06572 R5 2.98183 -0.00075 0.00000 0.02644 0.02612 3.00794 R6 3.00498 0.00010 0.00000 0.03997 0.03938 3.04436 R7 2.92234 0.00047 0.00000 0.02195 0.02131 2.94365 R8 2.07400 -0.00017 0.00000 -0.00184 -0.00184 2.07216 R9 3.02845 -0.00252 0.00000 0.01546 0.01415 3.04260 R10 2.91532 0.00085 0.00000 -0.02450 -0.02441 2.89090 R11 2.04375 0.00017 0.00000 -0.00106 -0.00106 2.04269 R12 2.06070 0.00008 0.00000 -0.00842 -0.00842 2.05228 R13 2.11525 -0.00008 0.00000 0.00471 0.00471 2.11995 R14 2.86094 0.00130 0.00000 -0.00376 -0.00332 2.85763 R15 2.10591 0.00044 0.00000 0.00409 0.00409 2.11000 R16 2.05857 0.00079 0.00000 0.00011 0.00011 2.05869 R17 3.03335 0.00293 0.00000 0.03506 0.03264 3.06599 R18 2.07845 0.00020 0.00000 -0.00750 -0.00750 2.07095 R19 2.73862 0.00171 0.00000 0.00089 0.00096 2.73958 R20 2.07541 0.00015 0.00000 -0.00112 -0.00112 2.07429 R21 2.78771 0.00207 0.00000 -0.01678 -0.01750 2.77021 R22 2.08043 0.00001 0.00000 0.00039 0.00039 2.08082 R23 2.06297 -0.00006 0.00000 0.00004 0.00004 2.06301 R24 2.76155 0.00016 0.00000 -0.01508 -0.01369 2.74786 R25 2.69775 0.00481 0.00000 0.01245 0.01345 2.71120 A1 1.89769 0.00113 0.00000 -0.02085 -0.02151 1.87618 A2 2.12745 -0.00016 0.00000 0.00816 0.00771 2.13516 A3 2.23606 -0.00046 0.00000 0.00292 0.00257 2.23863 A4 2.15178 -0.00106 0.00000 0.05633 0.05663 2.20841 A5 1.71931 -0.00040 0.00000 -0.01994 -0.02257 1.69673 A6 1.74956 0.00185 0.00000 -0.00204 0.00019 1.74975 A7 1.96667 0.00016 0.00000 0.00360 0.00606 1.97273 A8 1.83345 -0.00016 0.00000 -0.03803 -0.03808 1.79536 A9 2.04717 -0.00031 0.00000 0.00574 0.00261 2.04978 A10 1.85457 -0.00009 0.00000 -0.02932 -0.02707 1.82750 A11 2.05194 0.00022 0.00000 0.05292 0.04800 2.09994 A12 1.78962 0.00157 0.00000 -0.03808 -0.03735 1.75226 A13 1.90146 0.00031 0.00000 -0.03018 -0.02720 1.87427 A14 2.19304 -0.00217 0.00000 0.08433 0.08399 2.27703 A15 1.68518 0.00016 0.00000 -0.02475 -0.02407 1.66112 A16 2.07830 -0.00108 0.00000 -0.01525 -0.02002 2.05828 A17 2.16366 0.00047 0.00000 0.00470 0.00538 2.16904 A18 1.99588 0.00117 0.00000 -0.01416 -0.01389 1.98199 A19 2.02808 -0.00123 0.00000 0.03416 0.03923 2.06731 A20 1.89760 -0.00006 0.00000 0.01180 0.00808 1.90567 A21 1.78634 0.00185 0.00000 -0.06895 -0.07381 1.71253 A22 1.78599 0.00075 0.00000 -0.02224 -0.02267 1.76332 A23 2.09359 -0.00103 0.00000 0.06078 0.06315 2.15673 A24 1.86249 -0.00027 0.00000 -0.01846 -0.01823 1.84426 A25 1.81612 0.00052 0.00000 -0.05375 -0.06193 1.75420 A26 1.93243 -0.00090 0.00000 0.00629 0.00412 1.93656 A27 1.95214 -0.00005 0.00000 0.00617 0.01026 1.96240 A28 1.82378 0.00144 0.00000 -0.00133 0.00136 1.82515 A29 1.83011 0.00001 0.00000 -0.02393 -0.02394 1.80616 A30 1.75596 0.00152 0.00000 -0.03614 -0.03748 1.71848 A31 1.99202 -0.00017 0.00000 0.04773 0.04825 2.04027 A32 1.99103 -0.00031 0.00000 0.00342 0.00364 1.99468 A33 1.99747 -0.00002 0.00000 0.01077 0.01091 2.00838 A34 1.83027 -0.00099 0.00000 -0.01840 -0.01891 1.81137 A35 1.89043 -0.00003 0.00000 -0.01289 -0.01313 1.87730 A36 2.03080 -0.00218 0.00000 0.00319 0.00102 2.03182 A37 1.99983 0.00062 0.00000 -0.01969 -0.01912 1.98071 A38 1.83502 0.00124 0.00000 0.00365 0.00587 1.84090 A39 1.99094 0.00041 0.00000 -0.00170 -0.00132 1.98962 A40 1.71598 0.00090 0.00000 0.03198 0.03047 1.74645 A41 1.84786 -0.00066 0.00000 -0.00928 -0.00930 1.83856 A42 2.00930 -0.00002 0.00000 0.00021 0.00009 2.00940 A43 1.90307 -0.00171 0.00000 0.00696 0.00704 1.91012 A44 1.96213 -0.00164 0.00000 -0.01221 -0.01195 1.95018 A45 1.90453 0.00231 0.00000 -0.00202 -0.00152 1.90301 A46 1.91900 0.00163 0.00000 -0.00989 -0.00982 1.90918 A47 1.74688 -0.00056 0.00000 0.02011 0.01899 1.76587 A48 1.79562 0.00602 0.00000 0.01899 0.01664 1.81226 A49 1.77569 0.00529 0.00000 0.02929 0.02613 1.80182 A50 3.76826 0.00047 0.00000 -0.04758 -0.05167 3.71660 A51 2.29851 -0.00095 0.00000 0.04808 0.04813 2.34664 D1 -2.95970 -0.00190 0.00000 0.06118 0.06006 -2.89965 D2 1.15265 -0.00108 0.00000 0.03869 0.03578 1.18843 D3 -0.93967 -0.00115 0.00000 0.03908 0.03948 -0.90020 D4 0.38878 -0.00426 0.00000 0.10640 0.10657 0.49534 D5 -1.78206 -0.00345 0.00000 0.08392 0.08229 -1.69977 D6 2.40880 -0.00352 0.00000 0.08430 0.08599 2.49479 D7 -0.15201 0.00126 0.00000 -0.06903 -0.06717 -0.21919 D8 2.65215 0.00347 0.00000 -0.16108 -0.16008 2.49207 D9 2.76605 0.00388 0.00000 -0.11738 -0.11680 2.64925 D10 -0.71298 0.00609 0.00000 -0.20943 -0.20971 -0.92269 D11 2.34692 0.00340 0.00000 -0.17463 -0.17473 2.17220 D12 0.34480 0.00322 0.00000 -0.17520 -0.17568 0.16912 D13 -1.62125 0.00270 0.00000 -0.12734 -0.12575 -1.74700 D14 0.04996 0.00488 0.00000 -0.23191 -0.23213 -0.18216 D15 -1.95216 0.00471 0.00000 -0.23248 -0.23308 -2.18524 D16 2.36497 0.00419 0.00000 -0.18462 -0.18315 2.18182 D17 -2.08217 0.00522 0.00000 -0.18684 -0.18678 -2.26895 D18 2.19889 0.00505 0.00000 -0.18741 -0.18774 2.01116 D19 0.23284 0.00453 0.00000 -0.13955 -0.13780 0.09504 D20 1.13272 -0.00161 0.00000 -0.01239 -0.01318 1.11955 D21 -2.76539 -0.00279 0.00000 -0.03513 -0.03660 -2.80199 D22 -0.74414 -0.00248 0.00000 -0.05437 -0.05402 -0.79816 D23 -2.90309 -0.00198 0.00000 0.03313 0.03352 -2.86957 D24 -0.51802 -0.00316 0.00000 0.01040 0.01009 -0.50793 D25 1.50323 -0.00285 0.00000 -0.00884 -0.00732 1.49591 D26 -0.70362 -0.00212 0.00000 0.01029 0.01231 -0.69132 D27 1.68145 -0.00330 0.00000 -0.01245 -0.01112 1.67033 D28 -2.58048 -0.00300 0.00000 -0.03169 -0.02854 -2.60902 D29 -2.66900 -0.00426 0.00000 0.18782 0.18870 -2.48030 D30 0.77874 -0.00619 0.00000 0.26772 0.26811 1.04685 D31 -0.53515 -0.00378 0.00000 0.16034 0.16246 -0.37269 D32 2.91260 -0.00570 0.00000 0.24025 0.24186 -3.12872 D33 1.28626 -0.00258 0.00000 0.12754 0.12703 1.41329 D34 -1.54918 -0.00450 0.00000 0.20745 0.20643 -1.34274 D35 0.08623 0.00503 0.00000 -0.20856 -0.20938 -0.12316 D36 2.03665 0.00658 0.00000 -0.23471 -0.23669 1.79996 D37 -2.21228 0.00598 0.00000 -0.25664 -0.25751 -2.46979 D38 2.19587 0.00532 0.00000 -0.23455 -0.23463 1.96124 D39 -2.13689 0.00687 0.00000 -0.26069 -0.26194 -2.39883 D40 -0.10264 0.00627 0.00000 -0.28263 -0.28276 -0.38540 D41 -1.79605 0.00305 0.00000 -0.16501 -0.16391 -1.95996 D42 0.15437 0.00459 0.00000 -0.19116 -0.19122 -0.03684 D43 2.18862 0.00400 0.00000 -0.21309 -0.21204 1.97659 D44 -0.95157 -0.00009 0.00000 -0.07183 -0.07128 -1.02286 D45 -3.09910 -0.00098 0.00000 -0.08573 -0.08394 3.10014 D46 0.99782 -0.00052 0.00000 -0.11194 -0.11209 0.88572 D47 -3.06046 0.00001 0.00000 -0.05158 -0.05195 -3.11241 D48 1.07520 -0.00087 0.00000 -0.06547 -0.06461 1.01059 D49 -1.11107 -0.00042 0.00000 -0.09169 -0.09276 -1.20383 D50 1.14602 0.00061 0.00000 -0.03388 -0.03719 1.10883 D51 -1.00151 -0.00028 0.00000 -0.04777 -0.04985 -1.05136 D52 3.09541 0.00018 0.00000 -0.07399 -0.07800 3.01741 D53 0.88151 -0.00294 0.00000 0.16450 0.15803 1.03954 D54 -1.14649 -0.00275 0.00000 0.18017 0.17730 -0.96920 D55 -3.12616 -0.00371 0.00000 0.19430 0.19051 -2.93565 D56 1.12902 -0.00351 0.00000 0.20996 0.20978 1.33880 D57 -1.11048 -0.00357 0.00000 0.18778 0.18422 -0.92626 D58 -3.13848 -0.00337 0.00000 0.20344 0.20348 -2.93500 D59 -0.10096 0.00057 0.00000 0.05368 0.05333 -0.04763 D60 -2.48981 0.00164 0.00000 0.08397 0.08443 -2.40538 D61 1.84562 0.00178 0.00000 0.07795 0.07899 1.92462 D62 2.04278 0.00136 0.00000 0.09325 0.09247 2.13525 D63 -0.34607 0.00244 0.00000 0.12354 0.12357 -0.22250 D64 -2.29383 0.00257 0.00000 0.11752 0.11813 -2.17569 D65 -2.17146 0.00065 0.00000 0.07116 0.06980 -2.10167 D66 1.72287 0.00173 0.00000 0.10145 0.10089 1.82377 D67 -0.22489 0.00187 0.00000 0.09543 0.09546 -0.12942 D68 -2.25735 0.00089 0.00000 -0.00855 -0.00686 -2.26421 D69 -0.35316 0.00198 0.00000 -0.06006 -0.05967 -0.41283 D70 1.78675 0.00138 0.00000 -0.06452 -0.06394 1.72281 D71 2.83642 -0.00699 0.00000 -0.08539 -0.08760 2.74881 D72 0.73698 -0.00539 0.00000 -0.10280 -0.10342 0.63355 D73 -1.32329 -0.00599 0.00000 -0.11080 -0.11119 -1.43447 D74 -1.22890 -0.00479 0.00000 -0.00070 -0.00040 -1.22931 D75 2.84619 -0.00516 0.00000 -0.00436 -0.00433 2.84186 D76 0.83258 -0.00756 0.00000 -0.00199 -0.00171 0.83087 D77 1.01025 0.00640 0.00000 0.08890 0.08884 1.09909 D78 -3.00971 0.00640 0.00000 0.07096 0.07150 -2.93820 D79 -1.00707 0.00932 0.00000 0.07479 0.07527 -0.93180 Item Value Threshold Converged? Maximum Force 0.009317 0.000450 NO RMS Force 0.003005 0.000300 NO Maximum Displacement 0.445906 0.001800 NO RMS Displacement 0.102294 0.001200 NO Predicted change in Energy= 3.237758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364259 0.881309 -0.075520 2 6 0 2.303850 1.169570 -1.570399 3 6 0 2.294556 -1.365448 -1.171856 4 6 0 2.517588 -0.460055 0.075940 5 1 0 2.068945 1.602054 0.659077 6 1 0 2.396894 2.148096 -2.048698 7 1 0 1.794304 -2.259611 -0.781194 8 1 0 3.127321 -0.920610 0.840501 9 6 0 0.902580 0.469260 -1.852585 10 1 0 0.116569 1.054684 -2.320460 11 1 0 0.419716 0.203701 -0.875434 12 6 0 1.424416 -0.832794 -2.417441 13 1 0 2.084825 -0.527040 -3.264251 14 1 0 0.799214 -1.612249 -2.851478 15 6 0 3.646232 -1.209684 -1.871137 16 6 0 3.630778 0.401134 -2.064478 17 6 0 5.635542 -0.280555 -1.235801 18 1 0 3.798149 -1.786326 -2.790594 19 1 0 3.990676 0.736434 -3.045766 20 1 0 6.066847 -0.328486 -2.247802 21 1 0 6.362805 -0.208330 -0.424829 22 8 0 4.791600 -1.443691 -1.013774 23 8 0 4.680406 0.783178 -1.115120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523616 0.000000 3 C 2.500946 2.566172 0.000000 4 C 1.358568 2.326326 1.557715 0.000000 5 H 1.070661 2.283153 3.494178 2.189434 0.000000 6 H 2.345047 1.093133 3.622750 3.366171 2.781683 7 H 3.269281 3.555525 1.096538 2.120429 4.130648 8 H 2.160619 3.295360 2.222827 1.080943 2.741698 9 C 2.337574 1.591735 2.401489 2.681621 2.992002 10 H 3.181497 2.315165 3.452530 3.715113 3.604029 11 H 2.209131 2.228416 2.462746 2.397238 2.651428 12 C 3.050581 2.345281 1.610077 2.747892 3.976036 13 H 3.497075 2.407403 2.263853 3.368775 4.463831 14 H 4.046373 3.412273 2.262319 3.584709 4.926251 15 C 3.039728 2.748323 1.529799 2.372106 4.098253 16 C 2.406365 1.611007 2.388112 2.561685 3.361440 17 C 3.660256 3.648971 3.513299 3.387406 4.455938 18 H 4.067425 3.529748 2.249054 3.408203 5.135318 19 H 3.389481 2.282475 3.287289 3.653303 4.262418 20 H 4.459997 4.106481 4.057478 4.244328 5.306613 21 H 4.159051 4.436897 4.295069 3.885849 4.784304 22 O 3.489690 3.650735 2.503266 2.706686 4.414503 23 O 2.540657 2.450428 3.211245 2.764423 3.261604 6 7 8 9 10 6 H 0.000000 7 H 4.625750 0.000000 8 H 4.277611 2.489929 0.000000 9 C 2.256086 3.064276 3.759512 0.000000 10 H 2.543479 4.021030 4.791460 1.086021 0.000000 11 H 3.011055 2.822459 3.397003 1.121831 1.704163 12 C 3.157117 2.202256 3.677198 1.512191 2.298357 13 H 2.954879 3.041673 4.253314 2.093590 2.695668 14 H 4.163800 2.386495 4.419180 2.311093 2.803662 15 C 3.587068 2.391644 2.775935 3.216648 4.217555 16 C 2.138830 3.478364 3.231003 2.737262 3.583618 17 C 4.128921 4.344932 3.318414 4.831519 5.780866 18 H 4.241887 2.876992 3.792667 3.788384 4.674013 19 H 2.350973 4.350704 4.312105 3.321355 3.954246 20 H 4.431890 4.912718 4.304537 5.240444 6.109357 21 H 4.890618 5.020552 3.546373 5.684336 6.648616 22 O 4.439214 3.115060 2.545933 4.414462 5.459416 23 O 2.819396 4.207096 3.023148 3.861913 4.728125 11 12 13 14 15 11 H 0.000000 12 C 2.112233 0.000000 13 H 3.002168 1.116562 0.000000 14 H 2.710432 1.089411 1.732298 0.000000 15 C 3.660530 2.318827 2.201081 3.037867 0.000000 16 C 3.429828 2.552488 2.165856 3.562420 1.622453 17 C 5.250638 4.408494 4.096700 5.270094 2.285670 18 H 4.363697 2.585165 2.178447 3.004600 1.095900 19 H 4.212588 3.072940 2.297035 3.967303 2.299080 20 H 5.835812 4.672822 4.114497 5.455312 2.603414 21 H 5.974372 5.361730 5.144415 6.230021 3.236400 22 O 4.674014 3.698839 3.637517 4.398263 1.449724 23 O 4.306590 3.861202 3.615588 4.880232 2.369088 16 17 18 19 20 16 C 0.000000 17 C 2.273870 0.000000 18 H 2.310896 2.839144 0.000000 19 H 1.097669 2.648740 2.542931 0.000000 20 H 2.549585 1.101121 2.750802 2.466026 0.000000 21 H 3.244052 1.091698 3.829409 3.659083 1.850746 22 O 2.419684 1.454104 2.064324 3.086004 2.095892 23 O 1.465932 1.434704 3.191856 2.050684 2.107364 21 22 23 21 H 0.000000 22 O 2.083665 0.000000 23 O 2.071245 2.231946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782660 -1.328973 0.957923 2 6 0 1.036561 -1.100258 -0.526877 3 6 0 0.640739 1.148233 0.644811 4 6 0 0.423534 -0.135868 1.499436 5 1 0 1.101682 -2.217316 1.463281 6 1 0 1.134511 -1.870357 -1.296483 7 1 0 0.964702 1.909868 1.364085 8 1 0 -0.321066 -0.018419 2.274171 9 6 0 2.344141 -0.206129 -0.370704 10 1 0 3.249822 -0.520515 -0.880943 11 1 0 2.681253 -0.229622 0.699019 12 6 0 1.701263 1.148505 -0.566649 13 1 0 1.181820 1.073061 -1.552144 14 1 0 2.249119 2.087318 -0.639448 15 6 0 -0.595779 1.093923 -0.254275 16 6 0 -0.329371 -0.352392 -0.939514 17 6 0 -2.485458 -0.191783 -0.235256 18 1 0 -0.734029 1.922725 -0.957817 19 1 0 -0.535004 -0.380360 -2.017388 20 1 0 -2.813287 0.142690 -1.231811 21 1 0 -3.273959 -0.601694 0.398812 22 8 0 -1.844571 0.913172 0.459552 23 8 0 -1.404842 -1.131788 -0.319140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1870451 1.1710357 1.0491341 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.6594437711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012430 0.003259 -0.003142 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.422413672260E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0001 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 -0.008895434 -0.011120231 -0.005168447 2 6 0.001410353 -0.008878914 0.006028109 3 6 0.004277599 0.004818244 -0.002074820 4 6 0.001161053 0.007210821 -0.005314507 5 1 0.014701409 0.003766031 0.002026795 6 1 -0.005758231 0.006822860 0.013011420 7 1 0.013543607 -0.010439249 -0.006413615 8 1 -0.015209973 -0.003975589 0.009781589 9 6 0.007650998 -0.001247946 -0.000441292 10 1 0.008039716 0.000751758 -0.012268146 11 1 -0.008481302 0.006932923 -0.002403667 12 6 -0.002804322 -0.003292855 0.011588805 13 1 -0.008691565 -0.011153753 -0.010612038 14 1 -0.008852000 0.003653151 0.008054917 15 6 -0.000262405 0.011003892 0.004939743 16 6 0.003656720 0.006265219 0.001188555 17 6 -0.001380986 -0.003060737 0.010525235 18 1 0.000883687 -0.001506808 -0.000110747 19 1 -0.005499249 -0.001512911 -0.003177081 20 1 0.002420345 0.000726973 0.001307152 21 1 -0.002401344 -0.000070304 0.002465444 22 8 0.003628608 -0.003088439 -0.008767281 23 8 0.006862716 0.007395863 -0.014166122 ------------------------------------------------------------------- Cartesian Forces: Max 0.015209973 RMS 0.007068123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008480152 RMS 0.003521364 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00579 0.00698 0.01091 0.01260 0.01481 Eigenvalues --- 0.01668 0.02195 0.02495 0.02695 0.03219 Eigenvalues --- 0.03337 0.03491 0.03653 0.03797 0.04132 Eigenvalues --- 0.04267 0.04508 0.04779 0.05169 0.05536 Eigenvalues --- 0.05570 0.05766 0.06744 0.07071 0.07428 Eigenvalues --- 0.07460 0.07723 0.08242 0.08603 0.08818 Eigenvalues --- 0.09031 0.09165 0.09903 0.10621 0.10969 Eigenvalues --- 0.13623 0.14866 0.18303 0.19265 0.20323 Eigenvalues --- 0.22148 0.23062 0.23736 0.24220 0.25095 Eigenvalues --- 0.25185 0.25474 0.25566 0.25729 0.26156 Eigenvalues --- 0.26762 0.26994 0.27188 0.28518 0.29690 Eigenvalues --- 0.29901 0.30201 0.32110 0.33880 0.34842 Eigenvalues --- 0.41894 0.47851 0.63872 Eigenvectors required to have negative eigenvalues: D24 D27 D10 D25 D63 1 -0.21892 -0.20606 0.19311 -0.18593 0.17834 D21 D28 D66 D60 D23 1 -0.17366 -0.17307 0.16157 0.16086 -0.15439 RFO step: Lambda0=3.396781572D-02 Lambda=-2.34854346D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10264219 RMS(Int)= 0.02694619 Iteration 2 RMS(Cart)= 0.02473993 RMS(Int)= 0.00319277 Iteration 3 RMS(Cart)= 0.00077586 RMS(Int)= 0.00309484 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00309484 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00309484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87922 -0.00232 0.00000 -0.00627 -0.00614 2.87307 R2 2.56732 -0.00351 0.00000 0.00698 0.00601 2.57333 R3 2.02326 -0.00013 0.00000 -0.00501 -0.00501 2.01824 R4 2.06572 -0.00008 0.00000 -0.00315 -0.00315 2.06257 R5 3.00794 0.00148 0.00000 0.00802 0.00955 3.01749 R6 3.04436 0.00194 0.00000 0.01401 0.01400 3.05836 R7 2.94365 0.00237 0.00000 0.02453 0.02374 2.96739 R8 2.07216 0.00005 0.00000 -0.00318 -0.00318 2.06897 R9 3.04260 0.00414 0.00000 0.00698 0.00758 3.05018 R10 2.89090 0.00440 0.00000 0.03382 0.03286 2.92376 R11 2.04269 0.00003 0.00000 -0.00055 -0.00055 2.04214 R12 2.05228 -0.00013 0.00000 -0.00031 -0.00031 2.05197 R13 2.11995 -0.00008 0.00000 0.00350 0.00350 2.12345 R14 2.85763 0.00009 0.00000 -0.01614 -0.01416 2.84346 R15 2.11000 -0.00015 0.00000 0.00281 0.00281 2.11280 R16 2.05869 -0.00074 0.00000 -0.00342 -0.00342 2.05527 R17 3.06599 0.00265 0.00000 -0.00183 -0.01022 3.05577 R18 2.07095 0.00101 0.00000 0.00206 0.00206 2.07302 R19 2.73958 0.00157 0.00000 -0.00763 -0.00983 2.72975 R20 2.07429 0.00058 0.00000 0.00000 0.00000 2.07430 R21 2.77021 0.00116 0.00000 0.04145 0.04046 2.81067 R22 2.08082 -0.00028 0.00000 -0.00039 -0.00039 2.08042 R23 2.06301 0.00023 0.00000 -0.00278 -0.00278 2.06023 R24 2.74786 -0.00038 0.00000 0.00671 0.01189 2.75974 R25 2.71120 0.00109 0.00000 -0.01817 -0.01244 2.69876 A1 1.87618 0.00148 0.00000 -0.03710 -0.03948 1.83670 A2 2.13516 -0.00042 0.00000 0.01584 0.01544 2.15060 A3 2.23863 -0.00040 0.00000 0.00374 0.00467 2.24331 A4 2.20841 -0.00231 0.00000 0.06424 0.06295 2.27136 A5 1.69673 0.00181 0.00000 -0.02311 -0.02205 1.67468 A6 1.74975 -0.00033 0.00000 -0.02835 -0.02724 1.72252 A7 1.97273 -0.00019 0.00000 -0.03433 -0.03233 1.94040 A8 1.79536 0.00094 0.00000 -0.02120 -0.01735 1.77801 A9 2.04978 -0.00012 0.00000 0.05823 0.05220 2.10198 A10 1.82750 0.00203 0.00000 -0.02362 -0.02465 1.80285 A11 2.09994 -0.00147 0.00000 -0.01995 -0.01948 2.08046 A12 1.75226 -0.00148 0.00000 0.04281 0.04126 1.79352 A13 1.87427 -0.00088 0.00000 0.00605 0.00800 1.88226 A14 2.27703 -0.00199 0.00000 -0.00335 0.00047 2.27750 A15 1.66112 0.00326 0.00000 -0.00353 -0.00729 1.65382 A16 2.05828 0.00162 0.00000 0.01965 0.01925 2.07753 A17 2.16904 -0.00075 0.00000 -0.01270 -0.01343 2.15561 A18 1.98199 0.00041 0.00000 -0.01405 -0.01385 1.96814 A19 2.06731 -0.00145 0.00000 -0.01125 -0.00957 2.05773 A20 1.90567 -0.00192 0.00000 -0.00238 -0.00330 1.90237 A21 1.71253 0.00522 0.00000 0.02235 0.02029 1.73282 A22 1.76332 0.00101 0.00000 -0.01235 -0.01269 1.75063 A23 2.15673 -0.00268 0.00000 0.00974 0.01003 2.16676 A24 1.84426 -0.00059 0.00000 -0.00829 -0.00743 1.83683 A25 1.75420 0.00034 0.00000 0.00090 0.00059 1.75479 A26 1.93656 0.00064 0.00000 0.00912 0.00805 1.94461 A27 1.96240 -0.00015 0.00000 -0.00713 -0.00685 1.95554 A28 1.82515 -0.00024 0.00000 -0.01335 -0.01412 1.81102 A29 1.80616 -0.00011 0.00000 0.00056 0.00105 1.80721 A30 1.71848 0.00126 0.00000 -0.01674 -0.02159 1.69689 A31 2.04027 -0.00076 0.00000 -0.03245 -0.03178 2.00849 A32 1.99468 -0.00046 0.00000 0.00147 0.00703 2.00171 A33 2.00838 0.00063 0.00000 0.03085 0.03239 2.04076 A34 1.81137 -0.00100 0.00000 0.02328 0.01777 1.82914 A35 1.87730 0.00036 0.00000 0.00113 0.00193 1.87923 A36 2.03182 -0.00118 0.00000 0.00228 -0.00511 2.02671 A37 1.98071 0.00055 0.00000 0.00744 0.00957 1.99028 A38 1.84090 0.00021 0.00000 0.02320 0.03082 1.87172 A39 1.98962 -0.00010 0.00000 0.06167 0.06184 2.05145 A40 1.74645 0.00022 0.00000 -0.05257 -0.05817 1.68828 A41 1.83856 0.00051 0.00000 -0.06519 -0.06434 1.77422 A42 2.00940 0.00035 0.00000 0.00880 0.00864 2.01804 A43 1.91012 -0.00095 0.00000 -0.03797 -0.03642 1.87370 A44 1.95018 -0.00135 0.00000 0.00777 0.00893 1.95911 A45 1.90301 0.00106 0.00000 0.01671 0.01723 1.92024 A46 1.90918 0.00071 0.00000 0.01268 0.01301 1.92218 A47 1.76587 0.00021 0.00000 -0.01050 -0.01515 1.75072 A48 1.81226 0.00389 0.00000 0.05739 0.04375 1.85600 A49 1.80182 0.00372 0.00000 0.01509 0.00709 1.80891 A50 3.71660 0.00019 0.00000 -0.00623 -0.00626 3.71034 A51 2.34664 -0.00030 0.00000 0.00938 0.01072 2.35736 D1 -2.89965 -0.00205 0.00000 0.02403 0.02613 -2.87351 D2 1.18843 -0.00200 0.00000 0.05178 0.05241 1.24084 D3 -0.90020 -0.00231 0.00000 0.00438 0.01028 -0.88992 D4 0.49534 -0.00449 0.00000 0.08972 0.08989 0.58523 D5 -1.69977 -0.00445 0.00000 0.11747 0.11617 -1.58360 D6 2.49479 -0.00475 0.00000 0.07007 0.07403 2.56882 D7 -0.21919 0.00150 0.00000 -0.05543 -0.05532 -0.27451 D8 2.49207 0.00517 0.00000 -0.07791 -0.07989 2.41217 D9 2.64925 0.00416 0.00000 -0.12451 -0.12219 2.52706 D10 -0.92269 0.00783 0.00000 -0.14700 -0.14676 -1.06944 D11 2.17220 0.00416 0.00000 -0.05459 -0.05418 2.11802 D12 0.16912 0.00523 0.00000 -0.02959 -0.02942 0.13970 D13 -1.74700 0.00421 0.00000 -0.02927 -0.02891 -1.77591 D14 -0.18216 0.00583 0.00000 -0.09694 -0.09698 -0.27914 D15 -2.18524 0.00689 0.00000 -0.07194 -0.07222 -2.25746 D16 2.18182 0.00587 0.00000 -0.07162 -0.07170 2.11012 D17 -2.26895 0.00479 0.00000 -0.08468 -0.08563 -2.35458 D18 2.01116 0.00586 0.00000 -0.05968 -0.06087 1.95028 D19 0.09504 0.00484 0.00000 -0.05936 -0.06035 0.03468 D20 1.11955 -0.00048 0.00000 0.18670 0.18536 1.30491 D21 -2.80199 -0.00134 0.00000 0.29533 0.29323 -2.50876 D22 -0.79816 -0.00032 0.00000 0.23482 0.23921 -0.55894 D23 -2.86957 -0.00279 0.00000 0.23593 0.23544 -2.63413 D24 -0.50793 -0.00365 0.00000 0.34455 0.34331 -0.16462 D25 1.49591 -0.00263 0.00000 0.28404 0.28929 1.78520 D26 -0.69132 -0.00237 0.00000 0.21189 0.21232 -0.47900 D27 1.67033 -0.00323 0.00000 0.32052 0.32019 1.99052 D28 -2.60902 -0.00221 0.00000 0.26000 0.26617 -2.34285 D29 -2.48030 -0.00460 0.00000 0.02033 0.01738 -2.46292 D30 1.04685 -0.00757 0.00000 0.04124 0.04041 1.08726 D31 -0.37269 -0.00503 0.00000 -0.00442 -0.00411 -0.37680 D32 -3.12872 -0.00800 0.00000 0.01648 0.01892 -3.10980 D33 1.41329 -0.00253 0.00000 0.01238 0.00662 1.41991 D34 -1.34274 -0.00549 0.00000 0.03328 0.02965 -1.31309 D35 -0.12316 0.00721 0.00000 0.05283 0.05265 -0.07050 D36 1.79996 0.00732 0.00000 0.04135 0.03977 1.83973 D37 -2.46979 0.00751 0.00000 0.04345 0.04193 -2.42786 D38 1.96124 0.00818 0.00000 0.01236 0.01335 1.97459 D39 -2.39883 0.00829 0.00000 0.00089 0.00047 -2.39836 D40 -0.38540 0.00848 0.00000 0.00299 0.00263 -0.38277 D41 -1.95996 0.00728 0.00000 0.00935 0.01351 -1.94645 D42 -0.03684 0.00739 0.00000 -0.00213 0.00063 -0.03621 D43 1.97659 0.00757 0.00000 -0.00003 0.00279 1.97938 D44 -1.02286 0.00182 0.00000 0.15298 0.15386 -0.86900 D45 3.10014 0.00054 0.00000 0.14357 0.14486 -3.03818 D46 0.88572 0.00119 0.00000 0.17114 0.16481 1.05053 D47 -3.11241 0.00179 0.00000 0.14394 0.14505 -2.96736 D48 1.01059 0.00051 0.00000 0.13453 0.13606 1.14664 D49 -1.20383 0.00117 0.00000 0.16210 0.15600 -1.04783 D50 1.10883 0.00085 0.00000 0.14076 0.14078 1.24961 D51 -1.05136 -0.00043 0.00000 0.13135 0.13178 -0.91958 D52 3.01741 0.00023 0.00000 0.15892 0.15172 -3.11405 D53 1.03954 -0.00656 0.00000 -0.03813 -0.04095 0.99860 D54 -0.96920 -0.00731 0.00000 -0.04399 -0.04529 -1.01449 D55 -2.93565 -0.00543 0.00000 -0.02365 -0.02525 -2.96090 D56 1.33880 -0.00617 0.00000 -0.02951 -0.02959 1.30920 D57 -0.92626 -0.00624 0.00000 -0.04145 -0.04269 -0.96895 D58 -2.93500 -0.00699 0.00000 -0.04731 -0.04703 -2.98203 D59 -0.04763 0.00082 0.00000 -0.21423 -0.21143 -0.25905 D60 -2.40538 0.00140 0.00000 -0.29956 -0.29908 -2.70446 D61 1.92462 0.00073 0.00000 -0.21809 -0.21192 1.71269 D62 2.13525 0.00107 0.00000 -0.24928 -0.24880 1.88645 D63 -0.22250 0.00165 0.00000 -0.33461 -0.33646 -0.55896 D64 -2.17569 0.00097 0.00000 -0.25314 -0.24930 -2.42499 D65 -2.10167 0.00117 0.00000 -0.21677 -0.21633 -2.31799 D66 1.82377 0.00175 0.00000 -0.30210 -0.30398 1.51979 D67 -0.12942 0.00108 0.00000 -0.22063 -0.21683 -0.34625 D68 -2.26421 0.00128 0.00000 0.22376 0.23265 -2.03156 D69 -0.41283 0.00203 0.00000 0.21743 0.21989 -0.19294 D70 1.72281 0.00240 0.00000 0.26605 0.26862 1.99143 D71 2.74881 -0.00491 0.00000 0.14123 0.13138 2.88019 D72 0.63355 -0.00379 0.00000 0.15267 0.15128 0.78484 D73 -1.43447 -0.00394 0.00000 0.12950 0.12524 -1.30924 D74 -1.22931 -0.00364 0.00000 -0.13235 -0.13160 -1.36091 D75 2.84186 -0.00417 0.00000 -0.12882 -0.12906 2.71280 D76 0.83087 -0.00547 0.00000 -0.14446 -0.14294 0.68793 D77 1.09909 0.00479 0.00000 -0.06179 -0.06302 1.03607 D78 -2.93820 0.00478 0.00000 -0.03412 -0.03362 -2.97183 D79 -0.93180 0.00634 0.00000 -0.01549 -0.01661 -0.94841 Item Value Threshold Converged? Maximum Force 0.008480 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.498152 0.001800 NO RMS Displacement 0.120813 0.001200 NO Predicted change in Energy= 1.736101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347418 0.957188 -0.124016 2 6 0 2.288907 1.169388 -1.628363 3 6 0 2.339566 -1.343981 -1.172941 4 6 0 2.573232 -0.375547 0.040855 5 1 0 1.958162 1.658299 0.581366 6 1 0 2.349932 2.089667 -2.212026 7 1 0 1.892040 -2.228010 -0.707197 8 1 0 3.260795 -0.778297 0.770829 9 6 0 0.883894 0.441856 -1.843689 10 1 0 0.076344 1.017228 -2.286286 11 1 0 0.436360 0.206296 -0.840250 12 6 0 1.372858 -0.876975 -2.378204 13 1 0 1.960227 -0.594518 -3.286635 14 1 0 0.736299 -1.686501 -2.727973 15 6 0 3.645157 -1.190536 -1.988829 16 6 0 3.667884 0.425713 -2.034112 17 6 0 5.647339 -0.339534 -1.168128 18 1 0 3.655595 -1.714705 -2.952431 19 1 0 4.205721 0.902679 -2.863640 20 1 0 6.132268 -0.176552 -2.142956 21 1 0 6.319819 -0.410172 -0.312925 22 8 0 4.847819 -1.556736 -1.277385 23 8 0 4.620435 0.618288 -0.908166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520365 0.000000 3 C 2.528969 2.554799 0.000000 4 C 1.361748 2.292151 1.570275 0.000000 5 H 1.068008 2.287210 3.498106 2.192486 0.000000 6 H 2.375353 1.091467 3.587442 3.347032 2.853525 7 H 3.270008 3.542367 1.094853 2.110739 4.094894 8 H 2.155670 3.239470 2.224163 1.080653 2.769430 9 C 2.316192 1.596788 2.399604 2.659609 2.917992 10 H 3.136366 2.313320 3.454999 3.686443 3.489361 11 H 2.174620 2.231726 2.477143 2.383509 2.538737 12 C 3.065173 2.364109 1.614088 2.746667 3.940717 13 H 3.543990 2.443207 2.274488 3.390562 4.476228 14 H 4.045416 3.431594 2.259627 3.572021 4.861313 15 C 3.126399 2.745649 1.547187 2.435744 4.191385 16 C 2.382134 1.618413 2.374418 2.479066 3.359039 17 C 3.696097 3.710488 3.456920 3.303494 4.545557 18 H 4.104908 3.455284 2.244093 3.453204 5.171669 19 H 3.310860 2.295913 3.374682 3.568610 4.182170 20 H 4.436955 4.104605 4.085144 4.180355 5.311475 21 H 4.205393 4.524780 4.177803 3.763413 4.909418 22 O 3.728549 3.755391 2.519426 2.882136 4.705477 23 O 2.428240 2.501683 3.020425 2.465642 3.223047 6 7 8 9 10 6 H 0.000000 7 H 4.595270 0.000000 8 H 4.237017 2.481878 0.000000 9 C 2.236118 3.071833 3.738200 0.000000 10 H 2.514924 4.040030 4.765563 1.085855 0.000000 11 H 3.015065 2.839464 3.397416 1.123683 1.696538 12 C 3.127819 2.210681 3.672935 1.504695 2.297259 13 H 2.917448 3.053922 4.264770 2.077175 2.673469 14 H 4.138775 2.390085 4.409029 2.309469 2.817939 15 C 3.533717 2.406730 2.816627 3.210973 4.207033 16 C 2.130116 3.457827 3.079457 2.790542 3.648649 17 C 4.226539 4.228601 3.106068 4.874152 5.841837 18 H 4.089768 2.900807 3.859456 3.682715 4.551729 19 H 2.297279 4.450233 4.114357 3.505310 4.171116 20 H 4.409828 4.924369 4.134924 5.293149 6.174129 21 H 5.061204 4.802625 3.266140 5.711259 6.701687 22 O 4.517659 3.084210 2.705512 4.475240 5.514539 23 O 3.003364 3.947903 2.572566 3.855914 4.765200 11 12 13 14 15 11 H 0.000000 12 C 2.101382 0.000000 13 H 2.991366 1.118047 0.000000 14 H 2.690008 1.087602 1.732781 0.000000 15 C 3.683308 2.326645 2.208739 3.042002 0.000000 16 C 3.451985 2.661304 2.350697 3.679277 1.617043 17 C 5.249737 4.474854 4.260033 5.325951 2.325185 18 H 4.302910 2.498483 2.059316 2.928048 1.096993 19 H 4.334413 3.380522 2.731807 4.331184 2.336894 20 H 5.855509 4.816422 4.346104 5.633709 2.690286 21 H 5.939125 5.381051 5.280434 6.215881 3.251375 22 O 4.770780 3.707996 3.647072 4.361840 1.444524 23 O 4.204859 3.865693 3.768915 4.869319 2.321818 16 17 18 19 20 16 C 0.000000 17 C 2.292111 0.000000 18 H 2.329131 3.006972 0.000000 19 H 1.097671 2.548748 2.676046 0.000000 20 H 2.539244 1.100913 3.025735 2.322866 0.000000 21 H 3.270160 1.090225 3.970755 3.563584 1.854391 22 O 2.427959 1.460394 2.062070 2.996200 2.074591 23 O 1.487344 1.428122 3.248506 2.019095 2.107632 21 22 23 21 H 0.000000 22 O 2.100375 0.000000 23 O 2.073631 2.217826 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860943 -1.473319 0.728844 2 6 0 1.103416 -0.984919 -0.690375 3 6 0 0.559394 1.037215 0.773186 4 6 0 0.385200 -0.390379 1.403579 5 1 0 1.298478 -2.363883 1.123939 6 1 0 1.265509 -1.549060 -1.610577 7 1 0 0.793703 1.667207 1.637427 8 1 0 -0.431425 -0.438916 2.109679 9 6 0 2.369738 -0.077799 -0.339242 10 1 0 3.306603 -0.296316 -0.842845 11 1 0 2.667506 -0.262821 0.728356 12 6 0 1.707307 1.273232 -0.336711 13 1 0 1.271742 1.357853 -1.362943 14 1 0 2.219813 2.222492 -0.198431 15 6 0 -0.611438 1.110553 -0.235556 16 6 0 -0.339967 -0.306559 -0.965572 17 6 0 -2.499512 -0.246054 -0.199754 18 1 0 -0.621181 2.003658 -0.872471 19 1 0 -0.699948 -0.423888 -1.995878 20 1 0 -2.849678 -0.013755 -1.217314 21 1 0 -3.254183 -0.643362 0.479370 22 8 0 -1.923976 0.977160 0.352747 23 8 0 -1.348203 -1.091040 -0.203835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2271912 1.1742717 1.0216273 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4941860667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998575 -0.051761 0.004862 -0.012042 Ang= -6.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.227305190941E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0006 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 -0.011898206 -0.012200357 -0.005953091 2 6 0.003592620 -0.008149499 0.002711885 3 6 0.004845269 0.011115690 -0.005511251 4 6 0.002761028 -0.000670472 -0.004518931 5 1 0.016276031 0.006414234 0.003315969 6 1 -0.005733793 0.010221373 0.014853088 7 1 0.013438124 -0.011136522 -0.007803758 8 1 -0.015535907 -0.005582374 0.012379262 9 6 0.005602475 -0.000936027 0.002340842 10 1 0.007556537 0.000468783 -0.013540748 11 1 -0.009120146 0.006644986 -0.002266094 12 6 0.005488105 -0.002268483 0.009947673 13 1 -0.004946289 -0.010861543 -0.006785454 14 1 -0.009215613 0.003736955 0.008004442 15 6 -0.004278382 0.013548600 0.010098948 16 6 0.004389259 -0.001848253 0.000811101 17 6 -0.008195861 -0.005776259 0.001944346 18 1 0.003945476 -0.000611234 0.000584562 19 1 -0.010019449 -0.003954327 -0.008275403 20 1 0.003782151 0.001442818 0.001800673 21 1 -0.003352020 -0.001187029 0.002281234 22 8 0.002759376 -0.005195944 -0.004821934 23 8 0.007859215 0.016784885 -0.011597361 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784885 RMS 0.007789738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009192016 RMS 0.003509600 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00561 0.00656 0.01123 0.01254 0.01479 Eigenvalues --- 0.01670 0.02188 0.02495 0.02695 0.03222 Eigenvalues --- 0.03322 0.03458 0.03647 0.03789 0.04088 Eigenvalues --- 0.04273 0.04508 0.04776 0.05132 0.05494 Eigenvalues --- 0.05567 0.05762 0.06698 0.07071 0.07339 Eigenvalues --- 0.07480 0.07756 0.08206 0.08430 0.08809 Eigenvalues --- 0.08946 0.09008 0.09859 0.10620 0.10970 Eigenvalues --- 0.13577 0.14792 0.18428 0.19421 0.20407 Eigenvalues --- 0.22146 0.23130 0.23808 0.24204 0.25089 Eigenvalues --- 0.25162 0.25397 0.25562 0.25723 0.26052 Eigenvalues --- 0.26755 0.27184 0.27320 0.28636 0.29699 Eigenvalues --- 0.29950 0.30250 0.32081 0.33882 0.34694 Eigenvalues --- 0.41919 0.47840 0.63729 Eigenvectors required to have negative eigenvalues: D63 D24 D27 D66 D25 1 -0.23884 0.23660 0.23038 -0.22194 0.20621 D28 D21 D60 D64 D62 1 0.19999 0.18672 -0.18618 -0.17665 -0.17377 RFO step: Lambda0=2.812484017D-02 Lambda=-3.13923070D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10064184 RMS(Int)= 0.02683941 Iteration 2 RMS(Cart)= 0.02191628 RMS(Int)= 0.00359589 Iteration 3 RMS(Cart)= 0.00104804 RMS(Int)= 0.00351673 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00351673 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00351673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87307 0.00120 0.00000 0.01156 0.01157 2.88464 R2 2.57333 0.00249 0.00000 0.01132 0.01030 2.58363 R3 2.01824 0.00047 0.00000 -0.00013 -0.00013 2.01812 R4 2.06257 0.00035 0.00000 -0.00509 -0.00509 2.05748 R5 3.01749 -0.00146 0.00000 0.00802 0.00960 3.02709 R6 3.05836 -0.00057 0.00000 0.00639 0.00610 3.06446 R7 2.96739 0.00051 0.00000 0.00590 0.00521 2.97260 R8 2.06897 0.00018 0.00000 0.00132 0.00132 2.07030 R9 3.05018 -0.00093 0.00000 -0.00801 -0.00789 3.04229 R10 2.92376 -0.00270 0.00000 0.00748 0.00697 2.93073 R11 2.04214 0.00056 0.00000 -0.00065 -0.00065 2.04148 R12 2.05197 0.00015 0.00000 0.00399 0.00399 2.05595 R13 2.12345 0.00022 0.00000 -0.00160 -0.00160 2.12186 R14 2.84346 0.00129 0.00000 0.00203 0.00453 2.84799 R15 2.11280 0.00017 0.00000 0.00599 0.00599 2.11879 R16 2.05527 0.00004 0.00000 -0.00054 -0.00054 2.05473 R17 3.05577 -0.00080 0.00000 -0.05333 -0.06088 2.99489 R18 2.07302 -0.00018 0.00000 0.01314 0.01314 2.08615 R19 2.72975 -0.00070 0.00000 -0.02096 -0.02245 2.70730 R20 2.07430 -0.00037 0.00000 -0.00290 -0.00290 2.07139 R21 2.81067 -0.00243 0.00000 0.02450 0.02391 2.83458 R22 2.08042 0.00029 0.00000 -0.00060 -0.00060 2.07983 R23 2.06023 -0.00020 0.00000 0.00469 0.00469 2.06491 R24 2.75974 -0.00054 0.00000 0.01798 0.02299 2.78274 R25 2.69876 0.00058 0.00000 -0.00694 -0.00354 2.69521 A1 1.83670 0.00156 0.00000 -0.00399 -0.00450 1.83220 A2 2.15060 -0.00082 0.00000 -0.00044 -0.00047 2.15012 A3 2.24331 0.00015 0.00000 0.00834 0.00926 2.25257 A4 2.27136 -0.00208 0.00000 0.04855 0.04757 2.31892 A5 1.67468 0.00202 0.00000 -0.02227 -0.02195 1.65273 A6 1.72252 -0.00028 0.00000 -0.03618 -0.03480 1.68772 A7 1.94040 -0.00029 0.00000 -0.02523 -0.02363 1.91677 A8 1.77801 0.00192 0.00000 0.02399 0.02612 1.80412 A9 2.10198 -0.00201 0.00000 0.01633 0.01038 2.11236 A10 1.80285 0.00094 0.00000 -0.01897 -0.01859 1.78426 A11 2.08046 0.00021 0.00000 -0.02670 -0.02634 2.05412 A12 1.79352 0.00043 0.00000 0.06113 0.05940 1.85292 A13 1.88226 0.00060 0.00000 0.05341 0.05457 1.93683 A14 2.27750 -0.00276 0.00000 -0.05087 -0.04826 2.22924 A15 1.65382 0.00040 0.00000 -0.02652 -0.02753 1.62629 A16 2.07753 -0.00078 0.00000 0.01341 0.01215 2.08968 A17 2.15561 0.00089 0.00000 0.01180 0.00961 2.16521 A18 1.96814 0.00092 0.00000 0.01281 0.01119 1.97933 A19 2.05773 -0.00224 0.00000 -0.03588 -0.03501 2.02272 A20 1.90237 0.00140 0.00000 0.03984 0.03915 1.94152 A21 1.73282 0.00207 0.00000 0.01315 0.01263 1.74545 A22 1.75063 0.00045 0.00000 -0.00746 -0.00704 1.74359 A23 2.16676 -0.00107 0.00000 0.00061 0.00050 2.16726 A24 1.83683 -0.00019 0.00000 0.00041 -0.00019 1.83664 A25 1.75479 0.00178 0.00000 0.00315 0.00171 1.75650 A26 1.94461 -0.00117 0.00000 -0.01750 -0.01791 1.92670 A27 1.95554 -0.00001 0.00000 0.01277 0.01351 1.96906 A28 1.81102 0.00129 0.00000 0.00153 0.00161 1.81263 A29 1.80721 0.00080 0.00000 0.01742 0.01753 1.82475 A30 1.69689 0.00172 0.00000 -0.00103 -0.00480 1.69209 A31 2.00849 -0.00031 0.00000 -0.06849 -0.06953 1.93896 A32 2.00171 -0.00096 0.00000 0.05489 0.06151 2.06321 A33 2.04076 -0.00157 0.00000 -0.02162 -0.02050 2.02027 A34 1.82914 0.00187 0.00000 0.05604 0.04541 1.87455 A35 1.87923 -0.00050 0.00000 -0.00626 -0.00365 1.87558 A36 2.02671 0.00049 0.00000 0.00183 -0.00009 2.02663 A37 1.99028 0.00013 0.00000 0.01712 0.01743 2.00771 A38 1.87172 -0.00222 0.00000 0.00836 0.01387 1.88559 A39 2.05145 -0.00138 0.00000 0.03874 0.03667 2.08813 A40 1.68828 0.00198 0.00000 -0.04713 -0.05580 1.63248 A41 1.77422 0.00129 0.00000 -0.04594 -0.04214 1.73208 A42 2.01804 0.00006 0.00000 -0.00522 -0.00554 2.01250 A43 1.87370 0.00018 0.00000 -0.00990 -0.01061 1.86309 A44 1.95911 -0.00120 0.00000 0.01203 0.01604 1.97515 A45 1.92024 -0.00166 0.00000 -0.02512 -0.02057 1.89967 A46 1.92218 -0.00142 0.00000 -0.02322 -0.02330 1.89889 A47 1.75072 0.00468 0.00000 0.05951 0.05011 1.80084 A48 1.85600 -0.00239 0.00000 -0.00383 -0.02630 1.82970 A49 1.80891 -0.00071 0.00000 -0.00475 -0.00908 1.79984 A50 3.71034 0.00177 0.00000 0.01592 0.01522 3.72556 A51 2.35736 -0.00216 0.00000 -0.01600 -0.01548 2.34188 D1 -2.87351 -0.00240 0.00000 -0.05412 -0.05292 -2.92643 D2 1.24084 -0.00273 0.00000 -0.02639 -0.02583 1.21501 D3 -0.88992 -0.00109 0.00000 -0.02990 -0.02495 -0.91487 D4 0.58523 -0.00507 0.00000 -0.06709 -0.06741 0.51782 D5 -1.58360 -0.00540 0.00000 -0.03936 -0.04032 -1.62392 D6 2.56882 -0.00375 0.00000 -0.04287 -0.03943 2.52939 D7 -0.27451 0.00362 0.00000 0.05356 0.05382 -0.22069 D8 2.41217 0.00655 0.00000 0.15672 0.15542 2.56759 D9 2.52706 0.00627 0.00000 0.06509 0.06681 2.59386 D10 -1.06944 0.00919 0.00000 0.16825 0.16841 -0.90103 D11 2.11802 0.00565 0.00000 0.00844 0.00817 2.12619 D12 0.13970 0.00541 0.00000 0.01077 0.01100 0.15069 D13 -1.77591 0.00432 0.00000 -0.00711 -0.00691 -1.78282 D14 -0.27914 0.00695 0.00000 -0.02088 -0.02135 -0.30048 D15 -2.25746 0.00672 0.00000 -0.01855 -0.01852 -2.27598 D16 2.11012 0.00562 0.00000 -0.03643 -0.03643 2.07369 D17 -2.35458 0.00608 0.00000 -0.04443 -0.04454 -2.39912 D18 1.95028 0.00585 0.00000 -0.04211 -0.04172 1.90857 D19 0.03468 0.00475 0.00000 -0.05998 -0.05963 -0.02494 D20 1.30491 -0.00270 0.00000 0.12368 0.12159 1.42650 D21 -2.50876 -0.00426 0.00000 0.21649 0.21441 -2.29436 D22 -0.55894 -0.00398 0.00000 0.17477 0.18067 -0.37827 D23 -2.63413 -0.00431 0.00000 0.17132 0.16939 -2.46474 D24 -0.16462 -0.00588 0.00000 0.26413 0.26221 0.09760 D25 1.78520 -0.00559 0.00000 0.22241 0.22848 2.01368 D26 -0.47900 -0.00437 0.00000 0.16859 0.16709 -0.31190 D27 1.99052 -0.00593 0.00000 0.26140 0.25991 2.25043 D28 -2.34285 -0.00564 0.00000 0.21968 0.22618 -2.11667 D29 -2.46292 -0.00601 0.00000 -0.13356 -0.13566 -2.59858 D30 1.08726 -0.00869 0.00000 -0.22593 -0.22657 0.86069 D31 -0.37680 -0.00438 0.00000 -0.09520 -0.09548 -0.47228 D32 -3.10980 -0.00706 0.00000 -0.18757 -0.18640 2.98699 D33 1.41991 -0.00355 0.00000 -0.09845 -0.10229 1.31761 D34 -1.31309 -0.00623 0.00000 -0.19082 -0.19321 -1.50630 D35 -0.07050 0.00465 0.00000 0.06749 0.06709 -0.00341 D36 1.83973 0.00657 0.00000 0.06485 0.06375 1.90348 D37 -2.42786 0.00681 0.00000 0.08349 0.08257 -2.34529 D38 1.97459 0.00650 0.00000 0.06758 0.06785 2.04245 D39 -2.39836 0.00842 0.00000 0.06494 0.06451 -2.33385 D40 -0.38277 0.00866 0.00000 0.08358 0.08333 -0.29943 D41 -1.94645 0.00385 0.00000 0.01890 0.02100 -1.92544 D42 -0.03621 0.00576 0.00000 0.01626 0.01766 -0.01855 D43 1.97938 0.00601 0.00000 0.03490 0.03648 2.01587 D44 -0.86900 -0.00181 0.00000 0.12003 0.12204 -0.74696 D45 -3.03818 -0.00091 0.00000 0.17903 0.17806 -2.86012 D46 1.05053 0.00096 0.00000 0.20001 0.19284 1.24337 D47 -2.96736 -0.00162 0.00000 0.11900 0.12242 -2.84493 D48 1.14664 -0.00072 0.00000 0.17801 0.17845 1.32509 D49 -1.04783 0.00115 0.00000 0.19898 0.19322 -0.85460 D50 1.24961 -0.00136 0.00000 0.09797 0.09864 1.34825 D51 -0.91958 -0.00046 0.00000 0.15697 0.15466 -0.76492 D52 -3.11405 0.00141 0.00000 0.17794 0.16944 -2.94461 D53 0.99860 -0.00319 0.00000 -0.01187 -0.01350 0.98510 D54 -1.01449 -0.00298 0.00000 0.00539 0.00469 -1.00980 D55 -2.96090 -0.00519 0.00000 -0.05032 -0.05114 -3.01205 D56 1.30920 -0.00498 0.00000 -0.03306 -0.03296 1.27625 D57 -0.96895 -0.00539 0.00000 -0.05967 -0.06050 -1.02945 D58 -2.98203 -0.00518 0.00000 -0.04241 -0.04231 -3.02434 D59 -0.25905 0.00226 0.00000 -0.15724 -0.15638 -0.41544 D60 -2.70446 0.00325 0.00000 -0.24422 -0.24527 -2.94972 D61 1.71269 0.00099 0.00000 -0.17436 -0.17211 1.54059 D62 1.88645 0.00231 0.00000 -0.25188 -0.25157 1.63488 D63 -0.55896 0.00331 0.00000 -0.33887 -0.34045 -0.89941 D64 -2.42499 0.00104 0.00000 -0.26900 -0.26729 -2.69228 D65 -2.31799 0.00213 0.00000 -0.23164 -0.23548 -2.55348 D66 1.51979 0.00312 0.00000 -0.31862 -0.32436 1.19542 D67 -0.34625 0.00086 0.00000 -0.24876 -0.25120 -0.59745 D68 -2.03156 -0.00096 0.00000 0.26479 0.26651 -1.76506 D69 -0.19294 0.00170 0.00000 0.31632 0.31604 0.12310 D70 1.99143 0.00065 0.00000 0.31956 0.31622 2.30765 D71 2.88019 -0.00412 0.00000 0.07964 0.06904 2.94924 D72 0.78484 -0.00480 0.00000 0.09511 0.08844 0.87328 D73 -1.30924 -0.00429 0.00000 0.08050 0.07413 -1.23511 D74 -1.36091 -0.00430 0.00000 -0.28755 -0.28289 -1.64380 D75 2.71280 -0.00340 0.00000 -0.25765 -0.25606 2.45674 D76 0.68793 -0.00347 0.00000 -0.25128 -0.24605 0.44188 D77 1.03607 0.00657 0.00000 0.09436 0.09646 1.13252 D78 -2.97183 0.00444 0.00000 0.07752 0.08235 -2.88947 D79 -0.94841 0.00434 0.00000 0.06981 0.07436 -0.87405 Item Value Threshold Converged? Maximum Force 0.009192 0.000450 NO RMS Force 0.003510 0.000300 NO Maximum Displacement 0.635160 0.001800 NO RMS Displacement 0.114880 0.001200 NO Predicted change in Energy= 3.060190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366294 1.023227 -0.174224 2 6 0 2.279114 1.184224 -1.689692 3 6 0 2.410890 -1.321012 -1.163793 4 6 0 2.594639 -0.309672 0.026942 5 1 0 2.002631 1.755002 0.513345 6 1 0 2.281910 2.054906 -2.343395 7 1 0 2.090800 -2.232397 -0.646917 8 1 0 3.185644 -0.706342 0.839610 9 6 0 0.883942 0.408683 -1.823874 10 1 0 0.069027 0.971306 -2.274469 11 1 0 0.437761 0.196655 -0.815542 12 6 0 1.372891 -0.924488 -2.328760 13 1 0 1.922936 -0.669152 -3.271829 14 1 0 0.718500 -1.746624 -2.608258 15 6 0 3.646430 -1.135298 -2.082577 16 6 0 3.681413 0.448547 -2.039062 17 6 0 5.613600 -0.397348 -1.140873 18 1 0 3.473685 -1.584133 -3.076257 19 1 0 4.332476 0.995612 -2.730689 20 1 0 6.231054 -0.039429 -1.978703 21 1 0 6.161636 -0.641042 -0.227487 22 8 0 4.916002 -1.604999 -1.613497 23 8 0 4.544794 0.488315 -0.813100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526487 0.000000 3 C 2.544935 2.563229 0.000000 4 C 1.367197 2.297414 1.573030 0.000000 5 H 1.067941 2.292511 3.527228 2.202258 0.000000 6 H 2.403495 1.088772 3.578397 3.362667 2.885985 7 H 3.301276 3.577169 1.095554 2.098764 4.153713 8 H 2.165780 3.285332 2.234208 1.080307 2.750306 9 C 2.301386 1.601866 2.399817 2.620694 2.920040 10 H 3.113063 2.296036 3.460151 3.649124 3.482084 11 H 2.194026 2.264953 2.513529 2.370289 2.577442 12 C 3.069604 2.382502 1.609913 2.723967 3.956489 13 H 3.557509 2.462727 2.259832 3.385602 4.495600 14 H 4.038790 3.445163 2.265349 3.539634 4.863619 15 C 3.152743 2.721046 1.550875 2.497597 4.218379 16 C 2.353171 1.621642 2.347694 2.454454 3.322638 17 C 3.673885 3.731135 3.333322 3.238148 4.517538 18 H 4.055420 3.318638 2.203698 3.467970 5.118503 19 H 3.225236 2.309880 3.393288 3.511178 4.065540 20 H 4.395651 4.147130 4.110984 4.161629 5.225883 21 H 4.144545 4.532507 3.925192 3.591380 4.856665 22 O 3.934474 3.839108 2.560951 3.123722 4.929584 23 O 2.332414 2.527056 2.819610 2.268382 3.134733 6 7 8 9 10 6 H 0.000000 7 H 4.614708 0.000000 8 H 4.309611 2.395264 0.000000 9 C 2.221321 3.133215 3.692595 0.000000 10 H 2.464912 4.123130 4.714370 1.087964 0.000000 11 H 3.031224 2.943003 3.332535 1.122839 1.692488 12 C 3.115016 2.248246 3.656805 1.507092 2.301531 13 H 2.900232 3.059751 4.301133 2.082741 2.668859 14 H 4.118985 2.442548 4.365407 2.299560 2.814315 15 C 3.479561 2.384267 2.989231 3.175239 4.156009 16 C 2.152120 3.414027 3.141068 2.806019 3.657598 17 C 4.308105 4.002688 3.148453 4.846219 5.822417 18 H 3.898720 2.869548 4.023369 3.499506 4.331838 19 H 2.340283 4.448287 4.118119 3.613750 4.287858 20 H 4.484973 4.870776 4.202640 5.368089 6.251371 21 H 5.176629 4.390904 3.162197 5.612881 6.626438 22 O 4.567943 3.051175 3.133601 4.511838 5.528779 23 O 3.149073 3.667694 2.450703 3.798663 4.733008 11 12 13 14 15 11 H 0.000000 12 C 2.102679 0.000000 13 H 2.998118 1.121217 0.000000 14 H 2.658755 1.087315 1.746980 0.000000 15 C 3.697977 2.296524 2.145238 3.036912 0.000000 16 C 3.475879 2.701560 2.420993 3.731168 1.584829 17 C 5.219960 4.435376 4.270346 5.285430 2.302419 18 H 4.183165 2.325342 1.811149 2.799369 1.103945 19 H 4.413041 3.550701 2.978281 4.538245 2.330555 20 H 5.913622 4.950517 4.541873 5.805093 2.809270 21 H 5.814662 5.237153 5.218754 6.043022 3.164160 22 O 4.892579 3.678088 3.547439 4.316090 1.432644 23 O 4.117377 3.788694 3.776138 4.781012 2.248277 16 17 18 19 20 16 C 0.000000 17 C 2.292515 0.000000 18 H 2.291443 3.119841 0.000000 19 H 1.096135 2.471665 2.740807 0.000000 20 H 2.596619 1.100598 3.345716 2.289408 0.000000 21 H 3.258913 1.092705 4.028647 3.505779 1.852975 22 O 2.433591 1.472562 2.054357 2.889947 2.076956 23 O 1.499997 1.426246 3.250261 1.994888 2.116747 21 22 23 21 H 0.000000 22 O 2.098056 0.000000 23 O 2.057321 2.271650 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936641 -1.540436 0.541779 2 6 0 1.159677 -0.875132 -0.813872 3 6 0 0.460121 0.939715 0.855587 4 6 0 0.415623 -0.557380 1.336367 5 1 0 1.400314 -2.459763 0.825227 6 1 0 1.387669 -1.268235 -1.803273 7 1 0 0.542005 1.485130 1.802190 8 1 0 -0.300658 -0.733559 2.125648 9 6 0 2.362812 0.053493 -0.307813 10 1 0 3.307976 -0.065063 -0.833433 11 1 0 2.683343 -0.226331 0.731285 12 6 0 1.636079 1.365290 -0.158231 13 1 0 1.219117 1.559384 -1.180776 14 1 0 2.117298 2.299086 0.122318 15 6 0 -0.641403 1.078360 -0.227295 16 6 0 -0.340139 -0.281982 -0.982539 17 6 0 -2.465240 -0.323064 -0.123537 18 1 0 -0.500952 1.998126 -0.821431 19 1 0 -0.810431 -0.478991 -1.952860 20 1 0 -2.933181 -0.279957 -1.118770 21 1 0 -3.113862 -0.673951 0.682796 22 8 0 -2.011055 1.041873 0.191264 23 8 0 -1.256904 -1.080505 -0.103963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2305885 1.1907097 1.0166179 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.9963459979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.032950 0.001059 -0.017625 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.272635537584E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0007 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 -0.014208312 -0.013566097 -0.007211167 2 6 0.004856851 -0.015007375 0.009972539 3 6 -0.000290349 0.008619759 0.000164751 4 6 0.001677256 0.000842025 -0.001070669 5 1 0.014758881 0.004674301 0.002378920 6 1 -0.003335470 0.011512686 0.015303967 7 1 0.009829895 -0.009515366 -0.010990519 8 1 -0.014111319 -0.003151618 0.008419445 9 6 0.004197280 0.000005341 -0.003100685 10 1 0.006579574 -0.001411084 -0.013537811 11 1 -0.005954889 0.007398659 -0.001738059 12 6 0.000668902 0.000717679 0.012053777 13 1 -0.007478955 -0.010718687 -0.006522731 14 1 -0.007605394 0.003347312 0.007763138 15 6 -0.007845148 0.002030481 -0.000583949 16 6 0.004229045 0.004059099 0.002325182 17 6 0.002351852 -0.008151963 0.004868910 18 1 0.010065777 -0.003482902 -0.001126249 19 1 -0.012030308 -0.001866015 -0.013805064 20 1 0.000986620 0.000353074 0.001883241 21 1 -0.001816634 -0.000693139 0.000991231 22 8 -0.001351245 0.010814462 0.002508228 23 8 0.015826089 0.013189367 -0.008946424 ------------------------------------------------------------------- Cartesian Forces: Max 0.015826089 RMS 0.007809550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007736022 RMS 0.003746601 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00542 0.00641 0.01126 0.01251 0.01484 Eigenvalues --- 0.01676 0.02210 0.02517 0.02713 0.03229 Eigenvalues --- 0.03310 0.03438 0.03647 0.03789 0.04051 Eigenvalues --- 0.04279 0.04506 0.04764 0.05118 0.05445 Eigenvalues --- 0.05570 0.05770 0.06642 0.07081 0.07309 Eigenvalues --- 0.07520 0.07792 0.08190 0.08632 0.08824 Eigenvalues --- 0.09018 0.09174 0.09809 0.10664 0.11046 Eigenvalues --- 0.13576 0.14886 0.18256 0.19871 0.20619 Eigenvalues --- 0.22171 0.23240 0.24066 0.24282 0.25058 Eigenvalues --- 0.25121 0.25316 0.25578 0.25721 0.26094 Eigenvalues --- 0.26742 0.27211 0.27726 0.28904 0.29745 Eigenvalues --- 0.30085 0.30426 0.32121 0.33863 0.34365 Eigenvalues --- 0.41988 0.47887 0.63709 Eigenvectors required to have negative eigenvalues: D24 D63 D66 D27 D25 1 -0.25534 0.24667 0.24390 -0.24375 -0.22330 D28 D21 D60 D70 D68 1 -0.21172 -0.21014 0.21009 -0.19377 -0.18093 RFO step: Lambda0=2.769035307D-02 Lambda=-3.22622464D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11339231 RMS(Int)= 0.02121124 Iteration 2 RMS(Cart)= 0.01905462 RMS(Int)= 0.00340150 Iteration 3 RMS(Cart)= 0.00065134 RMS(Int)= 0.00336765 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00336765 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00336765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88464 -0.00249 0.00000 -0.00695 -0.00482 2.87982 R2 2.58363 -0.00223 0.00000 0.00297 0.00482 2.58845 R3 2.01812 -0.00029 0.00000 -0.00278 -0.00278 2.01534 R4 2.05748 0.00001 0.00000 0.00286 0.00286 2.06034 R5 3.02709 0.00049 0.00000 0.00068 0.00201 3.02910 R6 3.06446 0.00135 0.00000 -0.01854 -0.01931 3.04515 R7 2.97260 0.00055 0.00000 0.00520 0.00476 2.97736 R8 2.07030 -0.00014 0.00000 -0.00121 -0.00121 2.06909 R9 3.04229 0.00142 0.00000 -0.00810 -0.00844 3.03385 R10 2.93073 0.00674 0.00000 0.04916 0.04729 2.97802 R11 2.04148 -0.00023 0.00000 -0.00429 -0.00429 2.03719 R12 2.05595 -0.00005 0.00000 0.00274 0.00274 2.05870 R13 2.12186 -0.00059 0.00000 -0.00261 -0.00261 2.11924 R14 2.84799 -0.00135 0.00000 -0.00990 -0.00771 2.84028 R15 2.11879 -0.00062 0.00000 0.00243 0.00243 2.12122 R16 2.05473 0.00005 0.00000 0.00149 0.00149 2.05622 R17 2.99489 0.00269 0.00000 -0.04688 -0.05637 2.93852 R18 2.08615 0.00085 0.00000 0.00779 0.00779 2.09394 R19 2.70730 0.00084 0.00000 -0.02713 -0.02958 2.67773 R20 2.07139 0.00063 0.00000 -0.00057 -0.00057 2.07083 R21 2.83458 0.00555 0.00000 0.05457 0.05350 2.88808 R22 2.07983 -0.00077 0.00000 -0.00309 -0.00309 2.07674 R23 2.06491 0.00007 0.00000 -0.00183 -0.00183 2.06308 R24 2.78274 -0.00117 0.00000 0.01252 0.01741 2.80015 R25 2.69521 0.00042 0.00000 -0.00123 0.00356 2.69877 A1 1.83220 0.00177 0.00000 -0.01083 -0.01128 1.82092 A2 2.15012 0.00024 0.00000 0.01952 0.01967 2.16980 A3 2.25257 -0.00101 0.00000 -0.00427 -0.00388 2.24869 A4 2.31892 -0.00240 0.00000 0.02888 0.02829 2.34721 A5 1.65273 -0.00047 0.00000 -0.02161 -0.02187 1.63085 A6 1.68772 0.00200 0.00000 -0.00676 -0.00587 1.68184 A7 1.91677 0.00056 0.00000 -0.03888 -0.03697 1.87981 A8 1.80412 -0.00103 0.00000 -0.00021 0.00159 1.80572 A9 2.11236 0.00178 0.00000 0.05968 0.05485 2.16721 A10 1.78426 0.00187 0.00000 0.00183 0.00396 1.78821 A11 2.05412 -0.00194 0.00000 -0.04013 -0.04326 2.01086 A12 1.85292 -0.00091 0.00000 0.05488 0.05321 1.90614 A13 1.93683 -0.00107 0.00000 0.02267 0.02454 1.96137 A14 2.22924 -0.00210 0.00000 -0.06653 -0.06458 2.16466 A15 1.62629 0.00359 0.00000 0.01865 0.01846 1.64476 A16 2.08968 0.00007 0.00000 0.00302 -0.00098 2.08869 A17 2.16521 -0.00057 0.00000 0.00002 -0.00019 2.16503 A18 1.97933 0.00120 0.00000 0.02323 0.02357 2.00290 A19 2.02272 -0.00039 0.00000 -0.02116 -0.01923 2.00350 A20 1.94152 -0.00252 0.00000 -0.01591 -0.01708 1.92445 A21 1.74545 0.00347 0.00000 0.03763 0.03570 1.78115 A22 1.74359 0.00163 0.00000 0.01816 0.01781 1.76141 A23 2.16726 -0.00297 0.00000 -0.02553 -0.02448 2.14278 A24 1.83664 0.00027 0.00000 0.00494 0.00530 1.84193 A25 1.75650 0.00077 0.00000 0.02022 0.01581 1.77231 A26 1.92670 0.00074 0.00000 -0.02408 -0.02459 1.90211 A27 1.96906 -0.00030 0.00000 0.00124 0.00340 1.97246 A28 1.81263 -0.00051 0.00000 0.00126 0.00258 1.81521 A29 1.82475 -0.00008 0.00000 0.01784 0.01764 1.84239 A30 1.69209 0.00181 0.00000 0.00768 0.00373 1.69582 A31 1.93896 -0.00046 0.00000 -0.04555 -0.04596 1.89300 A32 2.06321 0.00072 0.00000 0.04692 0.05349 2.11670 A33 2.02027 0.00084 0.00000 0.03606 0.03927 2.05953 A34 1.87455 -0.00309 0.00000 -0.01649 -0.02390 1.85065 A35 1.87558 0.00025 0.00000 -0.01992 -0.01719 1.85839 A36 2.02663 -0.00208 0.00000 -0.04426 -0.04799 1.97864 A37 2.00771 0.00007 0.00000 0.02269 0.02540 2.03311 A38 1.88559 0.00172 0.00000 0.03364 0.03709 1.92269 A39 2.08813 0.00061 0.00000 0.07152 0.06999 2.15812 A40 1.63248 0.00085 0.00000 -0.04807 -0.05319 1.57929 A41 1.73208 -0.00012 0.00000 -0.06510 -0.06282 1.66926 A42 2.01250 0.00016 0.00000 0.00987 0.00989 2.02238 A43 1.86309 -0.00034 0.00000 -0.04575 -0.04312 1.81997 A44 1.97515 -0.00022 0.00000 0.01614 0.01992 1.99506 A45 1.89967 0.00227 0.00000 0.02966 0.03090 1.93057 A46 1.89889 0.00078 0.00000 -0.00438 -0.00516 1.89372 A47 1.80084 -0.00291 0.00000 -0.00725 -0.01515 1.78568 A48 1.82970 0.00711 0.00000 0.03595 0.01587 1.84557 A49 1.79984 0.00417 0.00000 0.01824 0.01208 1.81192 A50 3.72556 0.00046 0.00000 0.02147 0.01921 3.74477 A51 2.34188 -0.00023 0.00000 -0.01009 -0.00977 2.33211 D1 -2.92643 -0.00205 0.00000 -0.05756 -0.05745 -2.98388 D2 1.21501 -0.00070 0.00000 0.00689 0.00587 1.22088 D3 -0.91487 -0.00277 0.00000 -0.04880 -0.04507 -0.95993 D4 0.51782 -0.00491 0.00000 -0.06917 -0.06981 0.44801 D5 -1.62392 -0.00356 0.00000 -0.00472 -0.00648 -1.63040 D6 2.52939 -0.00563 0.00000 -0.06041 -0.05742 2.47196 D7 -0.22069 0.00122 0.00000 0.04433 0.04491 -0.17578 D8 2.56759 0.00393 0.00000 0.14060 0.13943 2.70702 D9 2.59386 0.00465 0.00000 0.06245 0.06356 2.65743 D10 -0.90103 0.00737 0.00000 0.15872 0.15808 -0.74296 D11 2.12619 0.00410 0.00000 0.03518 0.03633 2.16252 D12 0.15069 0.00401 0.00000 0.03637 0.03716 0.18786 D13 -1.78282 0.00288 0.00000 0.01801 0.02006 -1.76276 D14 -0.30048 0.00696 0.00000 0.03569 0.03489 -0.26559 D15 -2.27598 0.00687 0.00000 0.03688 0.03573 -2.24026 D16 2.07369 0.00574 0.00000 0.01851 0.01862 2.09231 D17 -2.39912 0.00652 0.00000 0.02540 0.02516 -2.37396 D18 1.90857 0.00643 0.00000 0.02659 0.02600 1.93456 D19 -0.02494 0.00529 0.00000 0.00822 0.00889 -0.01605 D20 1.42650 -0.00311 0.00000 0.13255 0.12986 1.55636 D21 -2.29436 -0.00512 0.00000 0.23770 0.23515 -2.05921 D22 -0.37827 -0.00418 0.00000 0.19075 0.19453 -0.18374 D23 -2.46474 -0.00527 0.00000 0.16139 0.15930 -2.30544 D24 0.09760 -0.00728 0.00000 0.26654 0.26458 0.36218 D25 2.01368 -0.00634 0.00000 0.21959 0.22396 2.23765 D26 -0.31190 -0.00420 0.00000 0.14929 0.14822 -0.16368 D27 2.25043 -0.00621 0.00000 0.25444 0.25350 2.50393 D28 -2.11667 -0.00527 0.00000 0.20749 0.21289 -1.90378 D29 -2.59858 -0.00453 0.00000 -0.16514 -0.16620 -2.76478 D30 0.86069 -0.00666 0.00000 -0.24767 -0.24819 0.61250 D31 -0.47228 -0.00561 0.00000 -0.15829 -0.15722 -0.62950 D32 2.98699 -0.00774 0.00000 -0.24082 -0.23921 2.74778 D33 1.31761 -0.00265 0.00000 -0.11941 -0.12303 1.19458 D34 -1.50630 -0.00477 0.00000 -0.20195 -0.20502 -1.71133 D35 -0.00341 0.00698 0.00000 0.17189 0.17045 0.16703 D36 1.90348 0.00701 0.00000 0.17467 0.17221 2.07569 D37 -2.34529 0.00721 0.00000 0.18199 0.18022 -2.16507 D38 2.04245 0.00726 0.00000 0.16404 0.16406 2.20651 D39 -2.33385 0.00729 0.00000 0.16682 0.16582 -2.16802 D40 -0.29943 0.00749 0.00000 0.17413 0.17383 -0.12560 D41 -1.92544 0.00644 0.00000 0.10769 0.11057 -1.81488 D42 -0.01855 0.00647 0.00000 0.11046 0.11233 0.09378 D43 2.01587 0.00667 0.00000 0.11778 0.12033 2.13620 D44 -0.74696 -0.00023 0.00000 0.13825 0.14132 -0.60563 D45 -2.86012 -0.00196 0.00000 0.11035 0.11226 -2.74786 D46 1.24337 -0.00250 0.00000 0.14096 0.13557 1.37894 D47 -2.84493 -0.00040 0.00000 0.12942 0.13225 -2.71268 D48 1.32509 -0.00213 0.00000 0.10152 0.10319 1.42828 D49 -0.85460 -0.00267 0.00000 0.13213 0.12650 -0.72811 D50 1.34825 -0.00119 0.00000 0.11501 0.11550 1.46375 D51 -0.76492 -0.00293 0.00000 0.08712 0.08644 -0.67848 D52 -2.94461 -0.00346 0.00000 0.11773 0.10975 -2.83486 D53 0.98510 -0.00487 0.00000 -0.09998 -0.10289 0.88220 D54 -1.00980 -0.00578 0.00000 -0.08162 -0.08282 -1.09262 D55 -3.01205 -0.00423 0.00000 -0.11235 -0.11397 -3.12602 D56 1.27625 -0.00514 0.00000 -0.09398 -0.09390 1.18235 D57 -1.02945 -0.00357 0.00000 -0.09881 -0.10022 -1.12967 D58 -3.02434 -0.00448 0.00000 -0.08044 -0.08015 -3.10449 D59 -0.41544 0.00332 0.00000 -0.16008 -0.15683 -0.57226 D60 -2.94972 0.00568 0.00000 -0.25088 -0.25119 3.08228 D61 1.54059 0.00520 0.00000 -0.15995 -0.15318 1.38741 D62 1.63488 0.00420 0.00000 -0.19500 -0.19373 1.44115 D63 -0.89941 0.00656 0.00000 -0.28579 -0.28809 -1.18750 D64 -2.69228 0.00608 0.00000 -0.19487 -0.19008 -2.88237 D65 -2.55348 0.00278 0.00000 -0.20960 -0.20902 -2.76249 D66 1.19542 0.00514 0.00000 -0.30040 -0.30338 0.89205 D67 -0.59745 0.00466 0.00000 -0.20947 -0.20537 -0.80282 D68 -1.76506 -0.00118 0.00000 0.26708 0.27395 -1.49111 D69 0.12310 -0.00064 0.00000 0.28936 0.28908 0.41218 D70 2.30765 -0.00133 0.00000 0.31096 0.31190 2.61955 D71 2.94924 -0.00500 0.00000 0.01289 0.00169 2.95092 D72 0.87328 -0.00352 0.00000 0.07184 0.06717 0.94044 D73 -1.23511 -0.00432 0.00000 0.02026 0.01316 -1.22195 D74 -1.64380 -0.00110 0.00000 -0.23588 -0.23295 -1.87675 D75 2.45674 -0.00247 0.00000 -0.23718 -0.23593 2.22081 D76 0.44188 -0.00289 0.00000 -0.24116 -0.23539 0.20648 D77 1.13252 0.00376 0.00000 0.06068 0.05943 1.19196 D78 -2.88947 0.00446 0.00000 0.08315 0.08469 -2.80478 D79 -0.87405 0.00595 0.00000 0.11149 0.11023 -0.76382 Item Value Threshold Converged? Maximum Force 0.007736 0.000450 NO RMS Force 0.003747 0.000300 NO Maximum Displacement 0.614321 0.001800 NO RMS Displacement 0.123653 0.001200 NO Predicted change in Energy= 2.064302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357335 1.067522 -0.225954 2 6 0 2.282392 1.174155 -1.744306 3 6 0 2.485535 -1.294387 -1.174784 4 6 0 2.594799 -0.260809 0.009334 5 1 0 1.998201 1.812324 0.447586 6 1 0 2.237333 2.003483 -2.450638 7 1 0 2.325774 -2.240917 -0.648101 8 1 0 3.075047 -0.640135 0.896823 9 6 0 0.888625 0.386818 -1.827372 10 1 0 0.087654 0.927720 -2.330064 11 1 0 0.450756 0.263086 -0.802372 12 6 0 1.329225 -0.987974 -2.245537 13 1 0 1.797575 -0.828376 -3.253103 14 1 0 0.637167 -1.817829 -2.373478 15 6 0 3.659367 -1.040160 -2.195054 16 6 0 3.718413 0.506095 -2.041332 17 6 0 5.616870 -0.465196 -1.108538 18 1 0 3.364356 -1.454205 -3.179607 19 1 0 4.456690 1.138821 -2.546759 20 1 0 6.334454 0.015876 -1.787778 21 1 0 6.038777 -0.901765 -0.201185 22 8 0 4.971591 -1.509371 -1.938582 23 8 0 4.510136 0.359766 -0.742301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523936 0.000000 3 C 2.548594 2.541520 0.000000 4 C 1.369749 2.287350 1.575550 0.000000 5 H 1.066472 2.300525 3.538535 2.201335 0.000000 6 H 2.416536 1.090285 3.544765 3.362479 2.914349 7 H 3.335412 3.586957 1.094914 2.103669 4.211484 8 H 2.166063 3.300834 2.251027 1.078036 2.715872 9 C 2.277061 1.602931 2.408826 2.589197 2.904937 10 H 3.098109 2.284890 3.467314 3.629210 3.485407 11 H 2.148120 2.252149 2.589351 2.351649 2.521333 12 C 3.059541 2.415483 1.605445 2.686055 3.942348 13 H 3.615438 2.553752 2.238273 3.406052 4.550675 14 H 3.986990 3.471972 2.264359 3.454624 4.794666 15 C 3.164643 2.646210 1.575901 2.569051 4.228438 16 C 2.337377 1.611423 2.347899 2.460870 3.295463 17 C 3.708469 3.769670 3.239939 3.228673 4.550097 18 H 4.012140 3.184182 2.194808 3.490810 5.068838 19 H 3.130258 2.317920 3.418812 3.458210 3.932414 20 H 4.400310 4.214582 4.111779 4.158267 5.198766 21 H 4.175131 4.560821 3.705074 3.509434 4.910543 22 O 4.050655 3.804056 2.609613 3.316990 5.056530 23 O 2.324239 2.574896 2.649958 2.149090 3.136172 6 7 8 9 10 6 H 0.000000 7 H 4.612146 0.000000 8 H 4.346950 2.347489 0.000000 9 C 2.195696 3.218861 3.640921 0.000000 10 H 2.406850 4.228291 4.668563 1.089417 0.000000 11 H 2.989585 3.132016 3.254224 1.121456 1.705117 12 C 3.132976 2.261588 3.611552 1.503011 2.284409 13 H 2.976031 3.010033 4.346176 2.082209 2.619104 14 H 4.143538 2.450984 4.245596 2.285154 2.800336 15 C 3.369164 2.369251 3.171932 3.138227 4.080185 16 C 2.145530 3.380327 3.218776 2.840371 3.666544 17 C 4.395097 3.767824 3.242367 4.857875 5.831344 18 H 3.709068 2.847119 4.166976 3.368553 4.139090 19 H 2.383784 4.423611 4.114837 3.716735 4.379498 20 H 4.601778 4.739355 4.273309 5.458591 6.336248 21 H 5.286916 3.972335 3.171398 5.552386 6.579894 22 O 4.480905 3.033289 3.520223 4.503166 5.472249 23 O 3.284183 3.397626 2.397084 3.780669 4.733066 11 12 13 14 15 11 H 0.000000 12 C 2.102280 0.000000 13 H 3.001882 1.122502 0.000000 14 H 2.614064 1.088105 1.760483 0.000000 15 C 3.732720 2.331273 2.151880 3.125747 0.000000 16 C 3.503093 2.825272 2.634164 3.873631 1.554999 17 C 5.226171 4.466538 4.395232 5.312921 2.311476 18 H 4.133933 2.287273 1.688747 2.866989 1.108065 19 H 4.456154 3.794078 3.382259 4.833276 2.346781 20 H 5.970765 5.125385 4.841818 6.013700 2.904682 21 H 5.739711 5.134850 5.225646 5.893676 3.107452 22 O 4.987035 3.692276 3.502298 4.367094 1.416993 23 O 4.060976 3.767535 3.882498 4.733133 2.189542 16 17 18 19 20 16 C 0.000000 17 C 2.327584 0.000000 18 H 2.294298 3.215786 0.000000 19 H 1.095834 2.446910 2.884003 0.000000 20 H 2.673625 1.098965 3.594413 2.315827 0.000000 21 H 3.279070 1.091736 4.040880 3.488368 1.856548 22 O 2.375524 1.481776 2.031351 2.765488 2.050979 23 O 1.528306 1.428128 3.247116 1.966177 2.130591 21 22 23 21 H 0.000000 22 O 2.127585 0.000000 23 O 2.054509 2.266649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001982 -1.574570 0.367267 2 6 0 1.157663 -0.763303 -0.913353 3 6 0 0.400756 0.843029 0.904919 4 6 0 0.472485 -0.688511 1.267681 5 1 0 1.487764 -2.505855 0.551898 6 1 0 1.409488 -1.006445 -1.945916 7 1 0 0.330253 1.315996 1.889890 8 1 0 -0.113074 -0.977173 2.125561 9 6 0 2.349159 0.128508 -0.318040 10 1 0 3.267582 0.113548 -0.903792 11 1 0 2.709219 -0.302446 0.652680 12 6 0 1.637013 1.401049 0.046002 13 1 0 1.254336 1.788522 -0.935545 14 1 0 2.136638 2.244581 0.518021 15 6 0 -0.648923 1.053467 -0.251522 16 6 0 -0.376476 -0.278935 -1.005509 17 6 0 -2.475658 -0.340677 -0.001881 18 1 0 -0.412655 2.003093 -0.771326 19 1 0 -0.939238 -0.603244 -1.888105 20 1 0 -3.044396 -0.439505 -0.937025 21 1 0 -3.017535 -0.586232 0.913521 22 8 0 -2.040762 1.075760 0.013346 23 8 0 -1.231287 -1.041408 0.006248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2463717 1.1863952 1.0107184 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.0129174032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 -0.027486 -0.003900 -0.006840 Ang= -3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.297981575696E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0008 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 -0.009820999 -0.013985036 -0.005390797 2 6 0.006224582 -0.005757904 0.009506744 3 6 -0.002254310 0.006170885 0.000967189 4 6 0.003155994 -0.000951892 0.000244016 5 1 0.012914903 0.004832960 0.001686183 6 1 -0.002164338 0.013563412 0.015641012 7 1 0.007589107 -0.007962878 -0.011765201 8 1 -0.011751108 -0.003015712 0.005575061 9 6 0.002481374 0.000664698 -0.004282977 10 1 0.005797652 -0.002473642 -0.011815397 11 1 -0.007895924 0.006380104 -0.002462145 12 6 0.008695669 -0.001974234 0.009312680 13 1 -0.007563012 -0.010697120 -0.004520787 14 1 -0.005770215 0.004029835 0.007018457 15 6 -0.014893779 -0.000741264 -0.004323412 16 6 -0.001463941 0.001986323 0.007014995 17 6 -0.003230051 -0.006644176 -0.003028228 18 1 0.011447046 -0.001825628 -0.003266145 19 1 -0.013241266 -0.000170281 -0.019251133 20 1 0.000965199 0.001724913 0.003103489 21 1 -0.002157856 -0.001479616 -0.000231596 22 8 0.004121033 -0.000139377 0.013192645 23 8 0.018814239 0.018465632 -0.002924653 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251133 RMS 0.007929916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008217945 RMS 0.003686247 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00562 0.00604 0.01120 0.01242 0.01485 Eigenvalues --- 0.01679 0.02226 0.02525 0.02722 0.03236 Eigenvalues --- 0.03278 0.03416 0.03648 0.03786 0.04009 Eigenvalues --- 0.04282 0.04524 0.04757 0.05069 0.05401 Eigenvalues --- 0.05586 0.05769 0.06595 0.07083 0.07302 Eigenvalues --- 0.07555 0.07846 0.08184 0.08756 0.08808 Eigenvalues --- 0.08987 0.09399 0.09753 0.10724 0.11108 Eigenvalues --- 0.13457 0.15038 0.17969 0.20110 0.20966 Eigenvalues --- 0.22185 0.23347 0.24109 0.24495 0.24965 Eigenvalues --- 0.25108 0.25279 0.25598 0.25751 0.26098 Eigenvalues --- 0.26724 0.27233 0.27938 0.29359 0.29791 Eigenvalues --- 0.30131 0.30729 0.32208 0.33936 0.33977 Eigenvalues --- 0.42053 0.47858 0.63805 Eigenvectors required to have negative eigenvalues: D63 D66 D70 D24 D68 1 0.21463 0.20899 -0.20871 -0.20137 -0.19909 D27 D69 D74 D60 D75 1 -0.19628 -0.19608 0.18604 0.18497 0.17959 RFO step: Lambda0=1.162149712D-02 Lambda=-3.97246829D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.11666120 RMS(Int)= 0.02600750 Iteration 2 RMS(Cart)= 0.02705065 RMS(Int)= 0.00308793 Iteration 3 RMS(Cart)= 0.00078921 RMS(Int)= 0.00300876 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00300876 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00300876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87982 -0.00131 0.00000 -0.00412 -0.00110 2.87872 R2 2.58845 0.00122 0.00000 0.00292 0.00492 2.59337 R3 2.01534 0.00009 0.00000 0.00251 0.00251 2.01785 R4 2.06034 0.00027 0.00000 -0.00022 -0.00022 2.06012 R5 3.02910 0.00274 0.00000 0.00369 0.00437 3.03347 R6 3.04515 -0.00178 0.00000 -0.04015 -0.04122 3.00393 R7 2.97736 0.00126 0.00000 -0.00783 -0.00899 2.96837 R8 2.06909 0.00012 0.00000 0.00152 0.00152 2.07061 R9 3.03385 -0.00118 0.00000 -0.04867 -0.05046 2.98339 R10 2.97802 0.00137 0.00000 0.02764 0.02731 3.00533 R11 2.03719 0.00042 0.00000 0.00067 0.00067 2.03786 R12 2.05870 -0.00004 0.00000 0.00413 0.00413 2.06283 R13 2.11924 0.00013 0.00000 -0.00073 -0.00073 2.11852 R14 2.84028 0.00356 0.00000 0.01739 0.01930 2.85958 R15 2.12122 -0.00062 0.00000 -0.00881 -0.00881 2.11242 R16 2.05622 -0.00023 0.00000 0.00748 0.00748 2.06370 R17 2.93852 0.00787 0.00000 -0.03008 -0.03465 2.90387 R18 2.09394 0.00054 0.00000 0.00160 0.00160 2.09554 R19 2.67773 0.00591 0.00000 -0.00369 -0.00419 2.67354 R20 2.07083 -0.00014 0.00000 0.00022 0.00022 2.07104 R21 2.88808 0.00527 0.00000 0.06280 0.06278 2.95086 R22 2.07674 -0.00053 0.00000 -0.00505 -0.00505 2.07169 R23 2.06308 -0.00043 0.00000 0.00471 0.00471 2.06779 R24 2.80015 -0.00041 0.00000 -0.01212 -0.01097 2.78918 R25 2.69877 0.00003 0.00000 -0.00130 -0.00017 2.69860 A1 1.82092 0.00195 0.00000 0.02787 0.02634 1.84727 A2 2.16980 -0.00064 0.00000 -0.00548 -0.00504 2.16475 A3 2.24869 -0.00072 0.00000 -0.01817 -0.01758 2.23112 A4 2.34721 -0.00198 0.00000 0.00891 0.00952 2.35674 A5 1.63085 0.00097 0.00000 0.00662 0.00391 1.63476 A6 1.68184 -0.00023 0.00000 -0.02568 -0.02399 1.65785 A7 1.87981 0.00141 0.00000 -0.00699 -0.00428 1.87552 A8 1.80572 0.00075 0.00000 0.02950 0.02956 1.83528 A9 2.16721 -0.00185 0.00000 -0.02031 -0.02412 2.14309 A10 1.78821 0.00233 0.00000 0.04469 0.04857 1.83678 A11 2.01086 -0.00098 0.00000 -0.05773 -0.06229 1.94857 A12 1.90614 -0.00147 0.00000 0.04268 0.04163 1.94776 A13 1.96137 -0.00068 0.00000 0.03275 0.03576 1.99713 A14 2.16466 -0.00177 0.00000 -0.10025 -0.10088 2.06379 A15 1.64476 0.00216 0.00000 0.02473 0.02651 1.67127 A16 2.08869 0.00119 0.00000 0.01570 0.00891 2.09760 A17 2.16503 -0.00033 0.00000 -0.00234 -0.00018 2.16485 A18 2.00290 -0.00050 0.00000 0.00322 0.00510 2.00800 A19 2.00350 -0.00098 0.00000 -0.04132 -0.03721 1.96629 A20 1.92445 -0.00045 0.00000 0.00326 0.00061 1.92506 A21 1.78115 0.00348 0.00000 0.08769 0.08506 1.86621 A22 1.76141 0.00072 0.00000 0.00910 0.00823 1.76964 A23 2.14278 -0.00204 0.00000 -0.04279 -0.04129 2.10149 A24 1.84193 -0.00094 0.00000 -0.01723 -0.01816 1.82377 A25 1.77231 0.00091 0.00000 0.03234 0.02290 1.79521 A26 1.90211 0.00069 0.00000 0.00975 0.00739 1.90949 A27 1.97246 -0.00019 0.00000 0.00208 0.00672 1.97918 A28 1.81521 0.00092 0.00000 0.03450 0.03836 1.85358 A29 1.84239 -0.00046 0.00000 0.01083 0.01052 1.85291 A30 1.69582 0.00113 0.00000 0.01761 0.01560 1.71141 A31 1.89300 0.00071 0.00000 -0.02095 -0.02091 1.87209 A32 2.11670 -0.00188 0.00000 -0.00040 0.00218 2.11888 A33 2.05953 -0.00026 0.00000 0.00361 0.00564 2.06517 A34 1.85065 -0.00069 0.00000 -0.00250 -0.00654 1.84410 A35 1.85839 0.00080 0.00000 0.00424 0.00563 1.86402 A36 1.97864 0.00099 0.00000 -0.00638 -0.00888 1.96976 A37 2.03311 -0.00131 0.00000 -0.00997 -0.00883 2.02428 A38 1.92269 -0.00001 0.00000 0.02357 0.02750 1.95019 A39 2.15812 -0.00071 0.00000 0.04448 0.04423 2.20235 A40 1.57929 0.00147 0.00000 -0.00633 -0.01039 1.56890 A41 1.66926 0.00059 0.00000 -0.06316 -0.06175 1.60752 A42 2.02238 0.00016 0.00000 0.00009 -0.00019 2.02219 A43 1.81997 0.00094 0.00000 -0.00298 -0.00095 1.81901 A44 1.99506 -0.00188 0.00000 0.00069 0.00396 1.99903 A45 1.93057 -0.00087 0.00000 -0.00870 -0.00540 1.92517 A46 1.89372 -0.00084 0.00000 -0.03017 -0.02896 1.86476 A47 1.78568 0.00294 0.00000 0.04869 0.03745 1.82314 A48 1.84557 0.00151 0.00000 -0.00500 -0.02139 1.82418 A49 1.81192 0.00238 0.00000 0.04485 0.03428 1.84620 A50 3.74477 0.00071 0.00000 0.03442 0.02962 3.77439 A51 2.33211 -0.00142 0.00000 -0.07676 -0.07835 2.25376 D1 -2.98388 -0.00168 0.00000 -0.08209 -0.08342 -3.06730 D2 1.22088 -0.00374 0.00000 -0.08453 -0.08735 1.13353 D3 -0.95993 -0.00200 0.00000 -0.06116 -0.06008 -1.02002 D4 0.44801 -0.00350 0.00000 -0.09319 -0.09335 0.35466 D5 -1.63040 -0.00556 0.00000 -0.09564 -0.09728 -1.72769 D6 2.47196 -0.00382 0.00000 -0.07227 -0.07001 2.40195 D7 -0.17578 0.00230 0.00000 0.11337 0.11535 -0.06043 D8 2.70702 0.00396 0.00000 0.19332 0.19469 2.90171 D9 2.65743 0.00428 0.00000 0.12868 0.12914 2.78656 D10 -0.74296 0.00594 0.00000 0.20863 0.20848 -0.53448 D11 2.16252 0.00548 0.00000 0.13105 0.13096 2.29348 D12 0.18786 0.00546 0.00000 0.14224 0.14218 0.33003 D13 -1.76276 0.00501 0.00000 0.11816 0.11974 -1.64302 D14 -0.26559 0.00656 0.00000 0.12037 0.11983 -0.14576 D15 -2.24026 0.00654 0.00000 0.13156 0.13105 -2.10921 D16 2.09231 0.00610 0.00000 0.10747 0.10862 2.20092 D17 -2.37396 0.00553 0.00000 0.10061 0.10046 -2.27350 D18 1.93456 0.00551 0.00000 0.11180 0.11168 2.04624 D19 -0.01605 0.00507 0.00000 0.08772 0.08924 0.07319 D20 1.55636 -0.00403 0.00000 0.04891 0.04653 1.60289 D21 -2.05921 -0.00622 0.00000 0.11619 0.11328 -1.94593 D22 -0.18374 -0.00620 0.00000 0.04740 0.04920 -0.13454 D23 -2.30544 -0.00603 0.00000 0.05933 0.05833 -2.24711 D24 0.36218 -0.00822 0.00000 0.12661 0.12508 0.48725 D25 2.23765 -0.00820 0.00000 0.05782 0.06100 2.29864 D26 -0.16368 -0.00466 0.00000 0.06320 0.06284 -0.10085 D27 2.50393 -0.00684 0.00000 0.13048 0.12958 2.63351 D28 -1.90378 -0.00682 0.00000 0.06169 0.06550 -1.83828 D29 -2.76478 -0.00378 0.00000 -0.25112 -0.25072 -3.01550 D30 0.61250 -0.00529 0.00000 -0.32291 -0.32241 0.29009 D31 -0.62950 -0.00354 0.00000 -0.21170 -0.20963 -0.83913 D32 2.74778 -0.00505 0.00000 -0.28349 -0.28131 2.46646 D33 1.19458 -0.00227 0.00000 -0.18509 -0.18624 1.00835 D34 -1.71133 -0.00378 0.00000 -0.25688 -0.25792 -1.96925 D35 0.16703 0.00362 0.00000 0.20958 0.20566 0.37270 D36 2.07569 0.00527 0.00000 0.26527 0.26177 2.33746 D37 -2.16507 0.00503 0.00000 0.28634 0.28401 -1.88106 D38 2.20651 0.00548 0.00000 0.25175 0.25003 2.45654 D39 -2.16802 0.00713 0.00000 0.30745 0.30614 -1.86188 D40 -0.12560 0.00689 0.00000 0.32851 0.32839 0.20279 D41 -1.81488 0.00440 0.00000 0.16386 0.16336 -1.65152 D42 0.09378 0.00606 0.00000 0.21955 0.21947 0.31324 D43 2.13620 0.00582 0.00000 0.24062 0.24171 2.37791 D44 -0.60563 -0.00157 0.00000 0.11404 0.11632 -0.48931 D45 -2.74786 -0.00207 0.00000 0.10922 0.11040 -2.63745 D46 1.37894 -0.00238 0.00000 0.12344 0.12040 1.49935 D47 -2.71268 -0.00206 0.00000 0.08767 0.08971 -2.62297 D48 1.42828 -0.00256 0.00000 0.08286 0.08379 1.51207 D49 -0.72811 -0.00287 0.00000 0.09707 0.09379 -0.63432 D50 1.46375 -0.00210 0.00000 0.07339 0.07180 1.53555 D51 -0.67848 -0.00261 0.00000 0.06858 0.06588 -0.61259 D52 -2.83486 -0.00291 0.00000 0.08279 0.07588 -2.75898 D53 0.88220 -0.00340 0.00000 -0.13908 -0.14520 0.73700 D54 -1.09262 -0.00478 0.00000 -0.17257 -0.17597 -1.26859 D55 -3.12602 -0.00294 0.00000 -0.14435 -0.14767 3.00949 D56 1.18235 -0.00432 0.00000 -0.17784 -0.17844 1.00390 D57 -1.12967 -0.00398 0.00000 -0.17214 -0.17447 -1.30414 D58 -3.10449 -0.00536 0.00000 -0.20562 -0.20524 2.97345 D59 -0.57226 0.00355 0.00000 -0.09972 -0.09940 -0.67166 D60 3.08228 0.00606 0.00000 -0.15411 -0.15549 2.92678 D61 1.38741 0.00442 0.00000 -0.07783 -0.07553 1.31188 D62 1.44115 0.00503 0.00000 -0.11199 -0.11211 1.32904 D63 -1.18750 0.00753 0.00000 -0.16638 -0.16820 -1.35570 D64 -2.88237 0.00589 0.00000 -0.09011 -0.08824 -2.97061 D65 -2.76249 0.00537 0.00000 -0.10617 -0.10634 -2.86883 D66 0.89205 0.00787 0.00000 -0.16056 -0.16244 0.72961 D67 -0.80282 0.00624 0.00000 -0.08428 -0.08248 -0.88530 D68 -1.49111 -0.00287 0.00000 0.21550 0.21679 -1.27432 D69 0.41218 -0.00291 0.00000 0.23594 0.23299 0.64516 D70 2.61955 -0.00316 0.00000 0.24123 0.23914 2.85869 D71 2.95092 -0.00418 0.00000 -0.10107 -0.10773 2.84320 D72 0.94044 -0.00584 0.00000 -0.09587 -0.09868 0.84177 D73 -1.22195 -0.00536 0.00000 -0.13507 -0.13904 -1.36099 D74 -1.87675 -0.00044 0.00000 -0.28920 -0.28642 -2.16318 D75 2.22081 -0.00073 0.00000 -0.28239 -0.28249 1.93832 D76 0.20648 -0.00093 0.00000 -0.26942 -0.26630 -0.05981 D77 1.19196 0.00584 0.00000 0.25371 0.25285 1.44481 D78 -2.80478 0.00375 0.00000 0.22759 0.23067 -2.57411 D79 -0.76382 0.00384 0.00000 0.22889 0.23003 -0.53379 Item Value Threshold Converged? Maximum Force 0.008218 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.628055 0.001800 NO RMS Displacement 0.134948 0.001200 NO Predicted change in Energy=-1.881604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390122 1.089182 -0.259017 2 6 0 2.284438 1.219688 -1.773085 3 6 0 2.575365 -1.279265 -1.194178 4 6 0 2.586331 -0.246223 -0.010923 5 1 0 2.079710 1.844473 0.429005 6 1 0 2.188437 2.051937 -2.470658 7 1 0 2.620058 -2.264503 -0.716780 8 1 0 2.910044 -0.642616 0.938292 9 6 0 0.929183 0.363361 -1.855541 10 1 0 0.159096 0.851566 -2.455725 11 1 0 0.433669 0.321818 -0.850783 12 6 0 1.329123 -1.068050 -2.140065 13 1 0 1.663805 -1.092327 -3.206353 14 1 0 0.572260 -1.849058 -2.041126 15 6 0 3.670431 -0.924220 -2.291446 16 6 0 3.716569 0.595108 -2.065941 17 6 0 5.578258 -0.535438 -1.093101 18 1 0 3.295141 -1.300530 -3.264706 19 1 0 4.469477 1.285577 -2.462787 20 1 0 6.455657 -0.065649 -1.552802 21 1 0 5.773003 -1.143440 -0.204425 22 8 0 5.007824 -1.369211 -2.169164 23 8 0 4.530067 0.372358 -0.751795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523352 0.000000 3 C 2.553111 2.581576 0.000000 4 C 1.372354 2.311979 1.570792 0.000000 5 H 1.067800 2.298145 3.555016 2.195726 0.000000 6 H 2.420523 1.090167 3.588318 3.389713 2.909108 7 H 3.392583 3.656229 1.095720 2.138417 4.299824 8 H 2.168638 3.348302 2.250502 1.078391 2.671037 9 C 2.282552 1.605244 2.417754 2.553497 2.955767 10 H 3.139978 2.262430 3.459812 3.615753 3.605037 11 H 2.183287 2.254363 2.695969 2.379493 2.581819 12 C 3.052492 2.506201 1.578744 2.605612 3.955540 13 H 3.738088 2.790136 2.216921 3.431868 4.691866 14 H 3.887645 3.524287 2.248203 3.278305 4.692134 15 C 3.134285 2.604998 1.590353 2.614524 4.194867 16 C 2.295331 1.589612 2.361269 2.491662 3.234962 17 C 3.674138 3.793692 3.095297 3.194743 4.496734 18 H 3.945116 3.098056 2.192171 3.493004 5.001182 19 H 3.036262 2.292254 3.431537 3.450259 3.792863 20 H 4.419964 4.370319 4.081439 4.169135 5.169626 21 H 4.053574 4.496126 3.350066 3.316221 4.792626 22 O 4.067520 3.778374 2.622126 3.432599 5.064790 23 O 2.309984 2.608419 2.597002 2.170171 3.092840 6 7 8 9 10 6 H 0.000000 7 H 4.679107 0.000000 8 H 4.404802 2.335353 0.000000 9 C 2.194397 3.325884 3.569496 0.000000 10 H 2.357825 4.334761 4.617320 1.091604 0.000000 11 H 2.948985 3.389294 3.203647 1.121070 1.712268 12 C 3.253004 2.263571 3.486629 1.513223 2.270139 13 H 3.271527 2.913141 4.351257 2.117402 2.570275 14 H 4.244324 2.473856 3.974628 2.248696 2.763325 15 C 3.329555 2.319314 3.329970 3.059791 3.938258 16 C 2.149730 3.346633 3.347815 2.804906 3.587941 17 C 4.481413 3.447062 3.355207 4.796150 5.757416 18 H 3.618610 2.806583 4.271574 3.217458 3.888540 19 H 2.406349 4.367146 4.209169 3.708492 4.332182 20 H 4.851371 4.499524 4.371478 5.551361 6.426759 21 H 5.309930 3.385314 3.123005 5.334718 6.369015 22 O 4.443433 2.934688 3.819019 4.442463 5.340798 23 O 3.355399 3.256132 2.551675 3.766258 4.715761 11 12 13 14 15 11 H 0.000000 12 C 2.096620 0.000000 13 H 3.010274 1.117843 0.000000 14 H 2.479682 1.092064 1.766880 0.000000 15 C 3.755629 2.350602 2.211756 3.242939 0.000000 16 C 3.511229 2.910582 2.891681 3.982618 1.536664 17 C 5.221149 4.408510 4.483180 5.261594 2.286260 18 H 4.080080 2.276860 1.645603 3.035146 1.108913 19 H 4.451419 3.937707 3.752215 5.019167 2.356063 20 H 6.075138 5.256523 5.172055 6.167120 3.006696 21 H 5.574338 4.847726 5.089174 5.560494 2.970609 22 O 5.051791 3.691122 3.512106 4.463281 1.414775 23 O 4.097905 3.774666 4.047915 4.718188 2.188746 16 17 18 19 20 16 C 0.000000 17 C 2.385464 0.000000 18 H 2.282122 3.242508 0.000000 19 H 1.095949 2.534074 2.951286 0.000000 20 H 2.864003 1.096292 3.800580 2.568812 0.000000 21 H 3.273639 1.094229 3.940786 3.563636 1.856279 22 O 2.352986 1.475969 2.034260 2.724690 2.043379 23 O 1.561530 1.428037 3.261643 1.940395 2.131047 21 22 23 21 H 0.000000 22 O 2.120535 0.000000 23 O 2.035227 2.295702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002377 -1.569448 0.331167 2 6 0 1.157597 -0.768811 -0.955491 3 6 0 0.338162 0.829504 0.898815 4 6 0 0.525649 -0.685998 1.266902 5 1 0 1.453577 -2.522369 0.500153 6 1 0 1.437786 -1.005461 -1.982114 7 1 0 0.079499 1.324938 1.841280 8 1 0 0.110500 -0.979642 2.217877 9 6 0 2.303529 0.178024 -0.349561 10 1 0 3.168680 0.266192 -1.009364 11 1 0 2.762917 -0.297882 0.555576 12 6 0 1.616063 1.416980 0.181686 13 1 0 1.301034 2.007141 -0.713880 14 1 0 2.189989 2.101234 0.810184 15 6 0 -0.639835 1.014003 -0.341630 16 6 0 -0.368957 -0.332099 -1.031535 17 6 0 -2.442285 -0.304539 0.147867 18 1 0 -0.336435 1.943667 -0.864470 19 1 0 -0.953250 -0.769246 -1.849219 20 1 0 -3.193676 -0.549677 -0.611852 21 1 0 -2.774907 -0.373871 1.188008 22 8 0 -2.042709 1.080106 -0.170854 23 8 0 -1.232231 -1.056446 0.049417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2070986 1.1927256 1.0220470 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.8074663421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004105 -0.002034 -0.003497 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.129286911693E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0003 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 -0.016350630 -0.016176204 -0.000856654 2 6 0.005156687 -0.018496951 0.011785963 3 6 -0.001597169 0.005882952 0.002833472 4 6 0.007723760 0.001427039 0.000921287 5 1 0.010916678 0.003687903 0.000909093 6 1 -0.001670870 0.013075638 0.015955624 7 1 0.003679180 -0.004417505 -0.009069387 8 1 -0.007739760 -0.000812455 0.001950263 9 6 0.000457031 0.004682156 -0.007057874 10 1 0.004881752 -0.003838744 -0.009967813 11 1 -0.005257205 0.007755726 -0.002589257 12 6 0.004588065 0.000466898 0.004395762 13 1 -0.006001835 -0.008291925 -0.001603851 14 1 -0.002827702 0.003267210 0.004727197 15 6 -0.018185561 -0.000172731 -0.006809867 16 6 0.008560077 0.002415281 0.011622036 17 6 0.001516290 -0.002563867 -0.004551643 18 1 0.011887063 -0.000704375 -0.005154318 19 1 -0.011067420 -0.000391928 -0.022503848 20 1 -0.000150827 0.002231876 0.002046908 21 1 -0.000078665 -0.000904367 -0.000248829 22 8 -0.000439846 -0.002035335 0.018028908 23 8 0.012000907 0.013913706 -0.004763173 ------------------------------------------------------------------- Cartesian Forces: Max 0.022503848 RMS 0.008074053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008959708 RMS 0.003272336 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00459 0.00678 0.01137 0.01263 0.01498 Eigenvalues --- 0.01682 0.02253 0.02541 0.02730 0.03240 Eigenvalues --- 0.03269 0.03437 0.03658 0.03793 0.04008 Eigenvalues --- 0.04293 0.04558 0.04755 0.05059 0.05410 Eigenvalues --- 0.05597 0.05770 0.06582 0.07086 0.07345 Eigenvalues --- 0.07627 0.07942 0.08225 0.08816 0.08878 Eigenvalues --- 0.09004 0.09569 0.09766 0.10814 0.11261 Eigenvalues --- 0.13422 0.15354 0.17915 0.20265 0.21781 Eigenvalues --- 0.22275 0.23465 0.24186 0.24801 0.25059 Eigenvalues --- 0.25125 0.25299 0.25632 0.25790 0.26410 Eigenvalues --- 0.26724 0.27273 0.28184 0.29617 0.29868 Eigenvalues --- 0.30207 0.31240 0.32430 0.33867 0.34094 Eigenvalues --- 0.42140 0.47899 0.64024 Eigenvectors required to have negative eigenvalues: D63 D66 D60 D24 D27 1 -0.23733 -0.22760 -0.21942 0.21315 0.21080 D68 D21 D25 D70 D28 1 0.19761 0.19062 0.18392 0.18327 0.18158 RFO step: Lambda0=2.110484275D-02 Lambda=-3.09702391D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12360288 RMS(Int)= 0.02029135 Iteration 2 RMS(Cart)= 0.02081843 RMS(Int)= 0.00253449 Iteration 3 RMS(Cart)= 0.00043611 RMS(Int)= 0.00250191 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00250191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87872 0.00017 0.00000 0.01305 0.01643 2.89515 R2 2.59337 -0.00420 0.00000 -0.00148 0.00150 2.59487 R3 2.01785 0.00002 0.00000 0.00025 0.00025 2.01810 R4 2.06012 -0.00008 0.00000 0.01020 0.01020 2.07032 R5 3.03347 -0.00141 0.00000 -0.02526 -0.02359 3.00988 R6 3.00393 0.00052 0.00000 -0.05525 -0.05704 2.94689 R7 2.96837 -0.00016 0.00000 -0.01671 -0.01771 2.95066 R8 2.07061 0.00017 0.00000 0.00460 0.00460 2.07521 R9 2.98339 0.00188 0.00000 -0.02142 -0.02277 2.96063 R10 3.00533 0.00132 0.00000 0.02545 0.02364 3.02897 R11 2.03786 -0.00031 0.00000 -0.00143 -0.00143 2.03643 R12 2.06283 0.00032 0.00000 0.00837 0.00837 2.07120 R13 2.11852 -0.00028 0.00000 -0.00692 -0.00692 2.11160 R14 2.85958 0.00199 0.00000 0.02655 0.02771 2.88728 R15 2.11242 -0.00009 0.00000 -0.00597 -0.00597 2.10645 R16 2.06370 0.00005 0.00000 0.00657 0.00657 2.07027 R17 2.90387 0.00377 0.00000 -0.03301 -0.03832 2.86556 R18 2.09554 0.00074 0.00000 -0.00382 -0.00382 2.09173 R19 2.67354 0.00376 0.00000 0.01139 0.01084 2.68438 R20 2.07104 0.00030 0.00000 0.00085 0.00085 2.07189 R21 2.95086 0.00085 0.00000 0.04323 0.04245 2.99332 R22 2.07169 -0.00002 0.00000 -0.00442 -0.00442 2.06727 R23 2.06779 0.00029 0.00000 0.00331 0.00331 2.07110 R24 2.78918 -0.00020 0.00000 -0.00167 0.00050 2.78967 R25 2.69860 0.00063 0.00000 0.01139 0.01316 2.71176 A1 1.84727 0.00106 0.00000 -0.00012 -0.00034 1.84692 A2 2.16475 -0.00016 0.00000 0.00703 0.00645 2.17121 A3 2.23112 0.00008 0.00000 0.00666 0.00617 2.23729 A4 2.35674 -0.00266 0.00000 -0.03865 -0.03877 2.31797 A5 1.63476 0.00031 0.00000 -0.00102 -0.00203 1.63274 A6 1.65785 0.00181 0.00000 0.01959 0.01917 1.67702 A7 1.87552 -0.00021 0.00000 -0.02517 -0.02424 1.85128 A8 1.83528 -0.00102 0.00000 0.00886 0.01071 1.84599 A9 2.14309 0.00242 0.00000 0.04884 0.04361 2.18670 A10 1.83678 0.00104 0.00000 0.02821 0.03196 1.86874 A11 1.94857 -0.00051 0.00000 -0.04708 -0.05297 1.89560 A12 1.94776 -0.00007 0.00000 0.06034 0.06003 2.00780 A13 1.99713 -0.00053 0.00000 0.02635 0.02930 2.02643 A14 2.06379 -0.00135 0.00000 -0.09161 -0.09161 1.97217 A15 1.67127 0.00131 0.00000 0.02075 0.02192 1.69319 A16 2.09760 0.00010 0.00000 -0.02336 -0.02885 2.06875 A17 2.16485 -0.00037 0.00000 0.00952 0.01105 2.17590 A18 2.00800 0.00054 0.00000 0.02545 0.02684 2.03484 A19 1.96629 0.00105 0.00000 -0.00230 0.00094 1.96723 A20 1.92506 -0.00235 0.00000 -0.02925 -0.02905 1.89600 A21 1.86621 0.00093 0.00000 0.04559 0.03815 1.90436 A22 1.76964 0.00055 0.00000 0.01829 0.01782 1.78745 A23 2.10149 -0.00179 0.00000 -0.06763 -0.06366 2.03782 A24 1.82377 0.00132 0.00000 0.03484 0.03620 1.85997 A25 1.79521 -0.00037 0.00000 0.02048 0.00943 1.80464 A26 1.90949 0.00035 0.00000 -0.02293 -0.02192 1.88758 A27 1.97918 -0.00015 0.00000 0.00052 0.00563 1.98481 A28 1.85358 0.00104 0.00000 0.04777 0.05107 1.90465 A29 1.85291 -0.00050 0.00000 0.01793 0.01623 1.86915 A30 1.71141 0.00172 0.00000 0.00139 -0.00470 1.70672 A31 1.87209 0.00089 0.00000 0.00968 0.00924 1.88133 A32 2.11888 -0.00204 0.00000 -0.01826 -0.01409 2.10479 A33 2.06517 0.00041 0.00000 0.02718 0.02988 2.09505 A34 1.84410 -0.00234 0.00000 -0.03939 -0.04126 1.80284 A35 1.86402 0.00120 0.00000 0.01888 0.01958 1.88360 A36 1.96976 -0.00265 0.00000 -0.07390 -0.07756 1.89220 A37 2.02428 0.00147 0.00000 0.03997 0.04338 2.06766 A38 1.95019 -0.00024 0.00000 0.04335 0.04328 1.99347 A39 2.20235 -0.00009 0.00000 0.05074 0.05115 2.25351 A40 1.56890 0.00300 0.00000 -0.00896 -0.00862 1.56028 A41 1.60752 0.00002 0.00000 -0.05863 -0.05809 1.54943 A42 2.02219 -0.00002 0.00000 0.00084 0.00075 2.02294 A43 1.81901 0.00215 0.00000 0.01809 0.01889 1.83791 A44 1.99903 -0.00169 0.00000 0.00173 0.00357 2.00259 A45 1.92517 -0.00004 0.00000 0.00035 0.00058 1.92574 A46 1.86476 0.00021 0.00000 -0.01745 -0.01829 1.84647 A47 1.82314 -0.00062 0.00000 -0.00269 -0.00524 1.81790 A48 1.82418 0.00397 0.00000 -0.00871 -0.01511 1.80906 A49 1.84620 0.00159 0.00000 -0.00404 -0.00803 1.83816 A50 3.77439 -0.00052 0.00000 0.02100 0.01506 3.78945 A51 2.25376 -0.00065 0.00000 -0.06206 -0.06238 2.19138 D1 -3.06730 -0.00049 0.00000 -0.02855 -0.02814 -3.09544 D2 1.13353 0.00116 0.00000 0.03626 0.03280 1.16633 D3 -1.02002 -0.00158 0.00000 -0.01569 -0.01390 -1.03391 D4 0.35466 -0.00387 0.00000 -0.07566 -0.07478 0.27989 D5 -1.72769 -0.00222 0.00000 -0.01085 -0.01384 -1.74153 D6 2.40195 -0.00496 0.00000 -0.06280 -0.06054 2.34141 D7 -0.06043 -0.00044 0.00000 0.00302 0.00347 -0.05696 D8 2.90171 0.00158 0.00000 0.08646 0.08730 2.98901 D9 2.78656 0.00307 0.00000 0.05253 0.05248 2.83904 D10 -0.53448 0.00509 0.00000 0.13597 0.13630 -0.39818 D11 2.29348 0.00352 0.00000 0.16072 0.16244 2.45592 D12 0.33003 0.00366 0.00000 0.15732 0.15765 0.48768 D13 -1.64302 0.00277 0.00000 0.10652 0.10951 -1.53351 D14 -0.14576 0.00650 0.00000 0.21757 0.21777 0.07201 D15 -2.10921 0.00664 0.00000 0.21416 0.21298 -1.89623 D16 2.20092 0.00576 0.00000 0.16336 0.16484 2.36577 D17 -2.27350 0.00628 0.00000 0.19133 0.19195 -2.08154 D18 2.04624 0.00642 0.00000 0.18793 0.18716 2.23340 D19 0.07319 0.00553 0.00000 0.13713 0.13902 0.21221 D20 1.60289 -0.00359 0.00000 0.08983 0.08813 1.69102 D21 -1.94593 -0.00643 0.00000 0.13919 0.13835 -1.80758 D22 -0.13454 -0.00576 0.00000 0.11412 0.11673 -0.01781 D23 -2.24711 -0.00612 0.00000 0.06031 0.05918 -2.18793 D24 0.48725 -0.00896 0.00000 0.10966 0.10939 0.59665 D25 2.29864 -0.00829 0.00000 0.08460 0.08778 2.38642 D26 -0.10085 -0.00558 0.00000 0.06959 0.06876 -0.03209 D27 2.63351 -0.00842 0.00000 0.11894 0.11898 2.75249 D28 -1.83828 -0.00775 0.00000 0.09388 0.09736 -1.74092 D29 -3.01550 -0.00100 0.00000 -0.16591 -0.16410 3.10358 D30 0.29009 -0.00276 0.00000 -0.24112 -0.24018 0.04992 D31 -0.83913 -0.00127 0.00000 -0.14297 -0.13971 -0.97884 D32 2.46646 -0.00302 0.00000 -0.21818 -0.21578 2.25068 D33 1.00835 0.00000 0.00000 -0.11115 -0.11224 0.89610 D34 -1.96925 -0.00176 0.00000 -0.18636 -0.18832 -2.15756 D35 0.37270 0.00324 0.00000 0.23663 0.23516 0.60785 D36 2.33746 0.00438 0.00000 0.29139 0.28855 2.62601 D37 -1.88106 0.00389 0.00000 0.29870 0.29753 -1.58353 D38 2.45654 0.00384 0.00000 0.25722 0.25723 2.71378 D39 -1.86188 0.00499 0.00000 0.31198 0.31063 -1.55126 D40 0.20279 0.00450 0.00000 0.31929 0.31961 0.52240 D41 -1.65152 0.00283 0.00000 0.17335 0.17492 -1.47659 D42 0.31324 0.00397 0.00000 0.22811 0.22832 0.54156 D43 2.37791 0.00348 0.00000 0.23542 0.23730 2.61521 D44 -0.48931 -0.00062 0.00000 0.14744 0.15029 -0.33902 D45 -2.63745 -0.00220 0.00000 0.11301 0.11566 -2.52180 D46 1.49935 -0.00314 0.00000 0.09157 0.09056 1.58990 D47 -2.62297 -0.00092 0.00000 0.12868 0.13051 -2.49246 D48 1.51207 -0.00250 0.00000 0.09424 0.09588 1.60795 D49 -0.63432 -0.00344 0.00000 0.07281 0.07078 -0.56354 D50 1.53555 -0.00057 0.00000 0.12339 0.12124 1.65679 D51 -0.61259 -0.00215 0.00000 0.08896 0.08661 -0.52598 D52 -2.75898 -0.00309 0.00000 0.06752 0.06151 -2.69747 D53 0.73700 -0.00365 0.00000 -0.20483 -0.20613 0.53087 D54 -1.26859 -0.00429 0.00000 -0.20656 -0.20650 -1.47509 D55 3.00949 -0.00276 0.00000 -0.22193 -0.22320 2.78629 D56 1.00390 -0.00339 0.00000 -0.22366 -0.22357 0.78033 D57 -1.30414 -0.00201 0.00000 -0.20835 -0.20914 -1.51329 D58 2.97345 -0.00265 0.00000 -0.21008 -0.20951 2.76394 D59 -0.67166 0.00304 0.00000 -0.14953 -0.14551 -0.81718 D60 2.92678 0.00589 0.00000 -0.19711 -0.19524 2.73154 D61 1.31188 0.00367 0.00000 -0.11943 -0.11503 1.19685 D62 1.32904 0.00542 0.00000 -0.12601 -0.12501 1.20403 D63 -1.35570 0.00826 0.00000 -0.17358 -0.17474 -1.53044 D64 -2.97061 0.00604 0.00000 -0.09590 -0.09452 -3.06513 D65 -2.86883 0.00541 0.00000 -0.11510 -0.11374 -2.98258 D66 0.72961 0.00826 0.00000 -0.16268 -0.16347 0.56614 D67 -0.88530 0.00604 0.00000 -0.08500 -0.08326 -0.96855 D68 -1.27432 -0.00415 0.00000 0.19452 0.19696 -1.07736 D69 0.64516 -0.00476 0.00000 0.15720 0.15451 0.79968 D70 2.85869 -0.00495 0.00000 0.17738 0.17672 3.03540 D71 2.84320 -0.00419 0.00000 -0.08333 -0.08938 2.75382 D72 0.84177 -0.00256 0.00000 -0.00658 -0.00744 0.83433 D73 -1.36099 -0.00260 0.00000 -0.05553 -0.05870 -1.41970 D74 -2.16318 0.00215 0.00000 -0.15831 -0.15666 -2.31984 D75 1.93832 0.00084 0.00000 -0.17090 -0.17002 1.76829 D76 -0.05981 0.00094 0.00000 -0.14944 -0.14645 -0.20627 D77 1.44481 0.00292 0.00000 0.12713 0.12702 1.57183 D78 -2.57411 0.00177 0.00000 0.11485 0.11546 -2.45866 D79 -0.53379 0.00153 0.00000 0.10626 0.10582 -0.42797 Item Value Threshold Converged? Maximum Force 0.008960 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.663579 0.001800 NO RMS Displacement 0.134825 0.001200 NO Predicted change in Energy=-3.904059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344958 1.089638 -0.261382 2 6 0 2.300063 1.209743 -1.788054 3 6 0 2.661002 -1.233756 -1.196080 4 6 0 2.583028 -0.236626 0.002958 5 1 0 2.014334 1.848371 0.413517 6 1 0 2.176750 2.062702 -2.464456 7 1 0 2.894893 -2.222194 -0.778678 8 1 0 2.805600 -0.636932 0.978414 9 6 0 0.965664 0.349491 -1.915432 10 1 0 0.279559 0.742566 -2.674403 11 1 0 0.374759 0.465700 -0.974194 12 6 0 1.332357 -1.130062 -2.019785 13 1 0 1.562620 -1.375240 -3.082511 14 1 0 0.553830 -1.826720 -1.689975 15 6 0 3.656556 -0.800356 -2.375149 16 6 0 3.743609 0.675610 -2.038438 17 6 0 5.555760 -0.614282 -1.132016 18 1 0 3.207289 -1.124490 -3.333433 19 1 0 4.531875 1.396283 -2.286138 20 1 0 6.502017 -0.152151 -1.428261 21 1 0 5.618033 -1.364891 -0.335849 22 8 0 5.014161 -1.218286 -2.365349 23 8 0 4.539352 0.310421 -0.718410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532047 0.000000 3 C 2.524223 2.539960 0.000000 4 C 1.373145 2.319434 1.561422 0.000000 5 H 1.067932 2.310065 3.536735 2.199815 0.000000 6 H 2.414267 1.095566 3.565096 3.397072 2.890509 7 H 3.396800 3.626411 1.098153 2.156547 4.331999 8 H 2.174931 3.364390 2.259542 1.077635 2.668696 9 C 2.277312 1.592759 2.428643 2.576745 2.961478 10 H 3.195153 2.255284 3.429659 3.665112 3.710458 11 H 2.186112 2.218730 2.857323 2.514864 2.554550 12 C 3.007392 2.542606 1.566697 2.540451 3.906036 13 H 3.827067 2.983551 2.187483 3.443514 4.776811 14 H 3.708660 3.504149 2.244040 3.084163 4.479290 15 C 3.124160 2.495046 1.602861 2.669390 4.182022 16 C 2.299037 1.559428 2.351017 2.519210 3.221467 17 C 3.737726 3.789065 2.960992 3.204360 4.582034 18 H 3.883745 2.942771 2.208766 3.508491 4.929573 19 H 2.996043 2.294312 3.406683 3.421163 3.718943 20 H 4.492747 4.431774 3.997145 4.173008 5.247241 21 H 4.091855 4.443711 3.082406 3.255615 4.886027 22 O 4.108264 3.687129 2.627696 3.533120 5.111306 23 O 2.373061 2.639570 2.478074 2.155652 3.165797 6 7 8 9 10 6 H 0.000000 7 H 4.660247 0.000000 8 H 4.420048 2.368206 0.000000 9 C 2.168697 3.409941 3.568296 0.000000 10 H 2.320813 4.384466 4.650480 1.096032 0.000000 11 H 2.831689 3.689726 3.307183 1.117408 1.725232 12 C 3.332337 2.274778 3.376805 1.527884 2.245806 13 H 3.546631 2.792835 4.310592 2.166362 2.509561 14 H 4.285008 2.543116 3.688680 2.226282 2.765059 15 C 3.224113 2.269465 3.463700 2.962160 3.724819 16 C 2.135547 3.271785 3.421114 2.799725 3.522581 17 C 4.512133 3.128968 3.466671 4.755164 5.662004 18 H 3.460539 2.798092 4.357877 3.034507 3.534378 19 H 2.454083 4.248001 4.215600 3.735111 4.319755 20 H 4.968622 4.209320 4.437408 5.580339 6.408773 21 H 5.302998 2.889041 3.188572 5.203723 6.197541 22 O 4.338848 2.831369 4.049255 4.364708 5.133899 23 O 3.420680 3.020268 2.604340 3.769036 4.707281 11 12 13 14 15 11 H 0.000000 12 C 2.134645 0.000000 13 H 3.040570 1.114683 0.000000 14 H 2.408235 1.095542 1.777821 0.000000 15 C 3.786260 2.374214 2.283730 3.339131 0.000000 16 C 3.539184 3.012463 3.170613 4.069124 1.516386 17 C 5.294718 4.346412 4.508731 5.176932 2.277494 18 H 4.014715 2.289339 1.682491 3.199207 1.106893 19 H 4.457442 4.085373 4.139085 5.154415 2.366290 20 H 6.175047 5.294487 5.350713 6.184949 3.068128 21 H 5.590212 4.610619 4.898024 5.262423 2.885279 22 O 5.127882 3.699037 3.528753 4.552019 1.420511 23 O 4.175329 3.748784 4.158288 4.625548 2.181270 16 17 18 19 20 16 C 0.000000 17 C 2.401939 0.000000 18 H 2.281449 3.259121 0.000000 19 H 1.096398 2.534306 3.034082 0.000000 20 H 2.943861 1.093951 3.928149 2.648596 0.000000 21 H 3.252064 1.095981 3.854218 3.550697 1.856214 22 O 2.303913 1.476232 2.052017 2.659858 2.056329 23 O 1.583996 1.435002 3.266758 1.907071 2.137735 21 22 23 21 H 0.000000 22 O 2.122504 0.000000 23 O 2.028935 2.296692 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080943 -1.558252 0.252096 2 6 0 1.129801 -0.686811 -1.007020 3 6 0 0.278477 0.742071 0.912601 4 6 0 0.576880 -0.754196 1.244538 5 1 0 1.570292 -2.502207 0.351916 6 1 0 1.418220 -0.892107 -2.043809 7 1 0 -0.149547 1.193839 1.817387 8 1 0 0.288995 -1.097501 2.224620 9 6 0 2.255372 0.274093 -0.418262 10 1 0 2.998032 0.566021 -1.169607 11 1 0 2.869768 -0.303177 0.315139 12 6 0 1.588929 1.403761 0.365407 13 1 0 1.299037 2.216381 -0.340376 14 1 0 2.210567 1.859799 1.143743 15 6 0 -0.621063 0.981091 -0.392337 16 6 0 -0.396202 -0.368156 -1.046860 17 6 0 -2.424181 -0.260396 0.235717 18 1 0 -0.261199 1.903669 -0.886867 19 1 0 -1.021322 -0.895509 -1.777074 20 1 0 -3.258022 -0.587302 -0.392431 21 1 0 -2.630132 -0.197622 1.310341 22 8 0 -2.035537 1.063032 -0.290357 23 8 0 -1.233016 -1.050970 0.111825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2005338 1.1908315 1.0389297 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.1936633040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.016196 -0.004711 -0.006519 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.106005986690E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0003 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 -0.008336432 -0.018814908 -0.001258674 2 6 -0.001815792 0.000040077 0.019236164 3 6 -0.005713751 -0.005677753 0.001334597 4 6 0.005309755 0.008304053 -0.001342929 5 1 0.009031727 0.002891593 0.000059916 6 1 -0.001250250 0.012400946 0.015736197 7 1 -0.000629641 -0.002980426 -0.006424571 8 1 -0.004990701 -0.000691058 -0.000080216 9 6 0.000335045 -0.001676305 -0.014064717 10 1 0.005471851 -0.003470376 -0.006091324 11 1 -0.004049668 0.003969118 -0.003539804 12 6 0.004415299 0.000898190 0.004701907 13 1 -0.007252211 -0.004676209 0.000452620 14 1 -0.000254550 0.002357490 0.002561357 15 6 -0.010512235 -0.001746914 -0.006625564 16 6 0.007749645 0.000451196 0.014459146 17 6 -0.001855065 -0.001183984 -0.004000686 18 1 0.011632669 0.000209586 -0.005166208 19 1 -0.010933157 0.003238609 -0.026102553 20 1 -0.001188953 0.002187445 0.000881471 21 1 0.001330625 -0.001101170 -0.000837565 22 8 0.000719109 -0.010396868 0.019816346 23 8 0.012786680 0.015467671 -0.003704911 ------------------------------------------------------------------- Cartesian Forces: Max 0.026102553 RMS 0.007927335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011115550 RMS 0.003623951 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00452 0.00646 0.01140 0.01249 0.01501 Eigenvalues --- 0.01683 0.02272 0.02534 0.02740 0.03237 Eigenvalues --- 0.03275 0.03447 0.03658 0.03798 0.03985 Eigenvalues --- 0.04288 0.04578 0.04761 0.05025 0.05453 Eigenvalues --- 0.05611 0.05770 0.06568 0.07075 0.07336 Eigenvalues --- 0.07681 0.07981 0.08224 0.08799 0.08998 Eigenvalues --- 0.09100 0.09684 0.09770 0.10924 0.11291 Eigenvalues --- 0.13211 0.15493 0.17802 0.20326 0.21978 Eigenvalues --- 0.22343 0.23601 0.24215 0.24851 0.25075 Eigenvalues --- 0.25126 0.25283 0.25635 0.25816 0.26433 Eigenvalues --- 0.26695 0.27268 0.28241 0.29437 0.29957 Eigenvalues --- 0.30440 0.31482 0.32629 0.33696 0.34202 Eigenvalues --- 0.42152 0.47865 0.64133 Eigenvectors required to have negative eigenvalues: D40 D39 D37 D36 D56 1 -0.23256 -0.21980 -0.20488 -0.19212 0.19097 D14 D43 D58 D17 D15 1 -0.18866 -0.18536 0.18520 -0.18469 -0.18243 RFO step: Lambda0=2.099077501D-02 Lambda=-3.30021037D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13048350 RMS(Int)= 0.01598556 Iteration 2 RMS(Cart)= 0.01704360 RMS(Int)= 0.00252683 Iteration 3 RMS(Cart)= 0.00026666 RMS(Int)= 0.00251321 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00251321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 -0.00233 0.00000 -0.01339 -0.01051 2.88464 R2 2.59487 -0.00516 0.00000 -0.00923 -0.00706 2.58781 R3 2.01810 -0.00070 0.00000 -0.00069 -0.00069 2.01740 R4 2.07032 0.00008 0.00000 -0.00370 -0.00370 2.06662 R5 3.00988 0.00328 0.00000 0.00386 0.00483 3.01471 R6 2.94689 0.00505 0.00000 0.04246 0.04148 2.98837 R7 2.95066 0.00222 0.00000 0.01462 0.01363 2.96429 R8 2.07521 0.00011 0.00000 -0.00259 -0.00259 2.07261 R9 2.96063 0.00088 0.00000 0.04402 0.04297 3.00360 R10 3.02897 0.00215 0.00000 -0.02462 -0.02595 3.00302 R11 2.03643 -0.00085 0.00000 0.00000 0.00000 2.03644 R12 2.07120 -0.00045 0.00000 -0.00722 -0.00722 2.06398 R13 2.11160 -0.00043 0.00000 0.00527 0.00527 2.11687 R14 2.88728 0.00145 0.00000 -0.02216 -0.02057 2.86671 R15 2.10645 -0.00090 0.00000 0.00592 0.00592 2.11237 R16 2.07027 -0.00055 0.00000 -0.00799 -0.00799 2.06228 R17 2.86556 0.01112 0.00000 0.05720 0.05127 2.91683 R18 2.09173 -0.00031 0.00000 0.00060 0.00060 2.09233 R19 2.68438 0.00362 0.00000 0.01525 0.01495 2.69933 R20 2.07189 0.00017 0.00000 -0.00029 -0.00029 2.07160 R21 2.99332 0.00028 0.00000 -0.05756 -0.05845 2.93487 R22 2.06727 -0.00034 0.00000 0.00349 0.00349 2.07076 R23 2.07110 0.00022 0.00000 -0.00162 -0.00162 2.06949 R24 2.78967 -0.00128 0.00000 -0.00825 -0.00555 2.78412 R25 2.71176 0.00112 0.00000 -0.01173 -0.00997 2.70179 A1 1.84692 0.00191 0.00000 -0.00637 -0.00678 1.84014 A2 2.17121 -0.00111 0.00000 0.00316 0.00330 2.17451 A3 2.23729 -0.00055 0.00000 0.00715 0.00717 2.24445 A4 2.31797 -0.00181 0.00000 0.00355 0.00355 2.32152 A5 1.63274 0.00201 0.00000 -0.00077 -0.00159 1.63115 A6 1.67702 -0.00049 0.00000 -0.00338 -0.00252 1.67450 A7 1.85128 0.00148 0.00000 0.01647 0.01890 1.87018 A8 1.84599 0.00114 0.00000 -0.02035 -0.01957 1.82642 A9 2.18670 -0.00359 0.00000 0.00748 0.00253 2.18924 A10 1.86874 0.00222 0.00000 -0.02538 -0.02217 1.84657 A11 1.89560 -0.00041 0.00000 0.06316 0.05844 1.95404 A12 2.00780 -0.00303 0.00000 -0.05043 -0.05121 1.95659 A13 2.02643 -0.00095 0.00000 -0.04708 -0.04395 1.98249 A14 1.97217 -0.00022 0.00000 0.07990 0.07992 2.05210 A15 1.69319 0.00203 0.00000 -0.02173 -0.02017 1.67302 A16 2.06875 0.00381 0.00000 0.01783 0.01312 2.08187 A17 2.17590 -0.00165 0.00000 -0.00624 -0.00411 2.17179 A18 2.03484 -0.00202 0.00000 -0.01433 -0.01224 2.02260 A19 1.96723 -0.00099 0.00000 0.01991 0.02349 1.99071 A20 1.89600 -0.00215 0.00000 0.01125 0.01024 1.90624 A21 1.90436 0.00479 0.00000 -0.04683 -0.05244 1.85192 A22 1.78745 0.00117 0.00000 -0.01883 -0.01944 1.76801 A23 2.03782 -0.00104 0.00000 0.04746 0.05045 2.08827 A24 1.85997 -0.00245 0.00000 -0.01377 -0.01334 1.84662 A25 1.80464 -0.00081 0.00000 -0.00269 -0.01242 1.79222 A26 1.88758 0.00147 0.00000 -0.00331 -0.00338 1.88420 A27 1.98481 -0.00060 0.00000 -0.01232 -0.00776 1.97705 A28 1.90465 0.00103 0.00000 -0.03936 -0.03644 1.86821 A29 1.86915 -0.00063 0.00000 -0.00896 -0.01022 1.85893 A30 1.70672 0.00154 0.00000 0.01133 0.00754 1.71425 A31 1.88133 -0.00015 0.00000 0.02806 0.02798 1.90931 A32 2.10479 -0.00303 0.00000 -0.01485 -0.01015 2.09464 A33 2.09505 -0.00028 0.00000 -0.00624 -0.00441 2.09064 A34 1.80284 -0.00004 0.00000 0.01878 0.01549 1.81834 A35 1.88360 0.00162 0.00000 -0.03496 -0.03449 1.84911 A36 1.89220 0.00030 0.00000 0.04365 0.04031 1.93251 A37 2.06766 -0.00004 0.00000 -0.01908 -0.01738 2.05027 A38 1.99347 -0.00122 0.00000 -0.04183 -0.04115 1.95231 A39 2.25351 -0.00089 0.00000 -0.05648 -0.05789 2.19562 A40 1.56028 0.00161 0.00000 0.03413 0.03311 1.59339 A41 1.54943 0.00079 0.00000 0.06504 0.06807 1.61750 A42 2.02294 0.00012 0.00000 -0.00171 -0.00169 2.02125 A43 1.83791 0.00034 0.00000 -0.00065 0.00021 1.83811 A44 2.00259 -0.00256 0.00000 -0.01810 -0.01504 1.98755 A45 1.92574 -0.00067 0.00000 -0.00030 0.00065 1.92639 A46 1.84647 0.00102 0.00000 0.01783 0.01655 1.86301 A47 1.81790 0.00193 0.00000 0.00319 -0.00091 1.81699 A48 1.80906 0.00256 0.00000 0.04756 0.03951 1.84857 A49 1.83816 0.00243 0.00000 0.01082 0.00739 1.84555 A50 3.78945 -0.00141 0.00000 -0.01501 -0.02018 3.76927 A51 2.19138 -0.00124 0.00000 0.06838 0.06779 2.25917 D1 -3.09544 -0.00153 0.00000 0.04350 0.04309 -3.05234 D2 1.16633 -0.00487 0.00000 0.01847 0.01519 1.18153 D3 -1.03391 -0.00150 0.00000 0.01151 0.01328 -1.02064 D4 0.27989 -0.00251 0.00000 0.02643 0.02654 0.30642 D5 -1.74153 -0.00585 0.00000 0.00139 -0.00137 -1.74290 D6 2.34141 -0.00248 0.00000 -0.00556 -0.00328 2.33813 D7 -0.05696 0.00067 0.00000 -0.03660 -0.03632 -0.09328 D8 2.98901 0.00240 0.00000 -0.07263 -0.07232 2.91669 D9 2.83904 0.00162 0.00000 -0.01949 -0.01968 2.81936 D10 -0.39818 0.00335 0.00000 -0.05551 -0.05568 -0.45386 D11 2.45592 0.00381 0.00000 -0.16105 -0.16020 2.29573 D12 0.48768 0.00421 0.00000 -0.15571 -0.15568 0.33200 D13 -1.53351 0.00571 0.00000 -0.12011 -0.11776 -1.65127 D14 0.07201 0.00428 0.00000 -0.17112 -0.17109 -0.09908 D15 -1.89623 0.00468 0.00000 -0.16578 -0.16658 -2.06281 D16 2.36577 0.00617 0.00000 -0.13019 -0.12866 2.23711 D17 -2.08154 0.00399 0.00000 -0.16438 -0.16401 -2.24555 D18 2.23340 0.00439 0.00000 -0.15904 -0.15949 2.07390 D19 0.21221 0.00589 0.00000 -0.12345 -0.12157 0.09064 D20 1.69102 -0.00557 0.00000 -0.07125 -0.07291 1.61811 D21 -1.80758 -0.00730 0.00000 -0.16081 -0.16315 -1.97074 D22 -0.01781 -0.00711 0.00000 -0.11623 -0.11364 -0.13145 D23 -2.18793 -0.00737 0.00000 -0.07857 -0.07908 -2.26701 D24 0.59665 -0.00910 0.00000 -0.16813 -0.16932 0.42733 D25 2.38642 -0.00891 0.00000 -0.12355 -0.11981 2.26662 D26 -0.03209 -0.00692 0.00000 -0.06944 -0.06963 -0.10172 D27 2.75249 -0.00866 0.00000 -0.15900 -0.15987 2.59262 D28 -1.74092 -0.00847 0.00000 -0.11443 -0.11036 -1.85128 D29 3.10358 0.00036 0.00000 0.18117 0.18145 -2.99815 D30 0.04992 -0.00122 0.00000 0.21403 0.21414 0.26406 D31 -0.97884 0.00036 0.00000 0.14667 0.14889 -0.82995 D32 2.25068 -0.00121 0.00000 0.17953 0.18158 2.43226 D33 0.89610 0.00106 0.00000 0.13275 0.13115 1.02725 D34 -2.15756 -0.00052 0.00000 0.16560 0.16383 -1.99373 D35 0.60785 -0.00086 0.00000 -0.20911 -0.21090 0.39696 D36 2.62601 0.00053 0.00000 -0.25642 -0.25901 2.36700 D37 -1.58353 0.00037 0.00000 -0.27749 -0.27868 -1.86221 D38 2.71378 0.00107 0.00000 -0.22578 -0.22657 2.48721 D39 -1.55126 0.00247 0.00000 -0.27308 -0.27468 -1.82594 D40 0.52240 0.00231 0.00000 -0.29416 -0.29436 0.22804 D41 -1.47659 0.00170 0.00000 -0.16435 -0.16313 -1.63972 D42 0.54156 0.00309 0.00000 -0.21165 -0.21124 0.33032 D43 2.61521 0.00293 0.00000 -0.23273 -0.23092 2.38430 D44 -0.33902 -0.00188 0.00000 -0.14328 -0.14054 -0.47956 D45 -2.52180 -0.00226 0.00000 -0.15282 -0.15092 -2.67271 D46 1.58990 -0.00199 0.00000 -0.11812 -0.12037 1.46954 D47 -2.49246 -0.00228 0.00000 -0.13432 -0.13271 -2.62517 D48 1.60795 -0.00265 0.00000 -0.14387 -0.14308 1.46487 D49 -0.56354 -0.00238 0.00000 -0.10916 -0.11253 -0.67607 D50 1.65679 -0.00226 0.00000 -0.10004 -0.10173 1.55506 D51 -0.52598 -0.00263 0.00000 -0.10958 -0.11210 -0.63809 D52 -2.69747 -0.00236 0.00000 -0.07487 -0.08155 -2.77902 D53 0.53087 -0.00342 0.00000 0.18769 0.18408 0.71495 D54 -1.47509 -0.00513 0.00000 0.20948 0.20825 -1.26684 D55 2.78629 -0.00123 0.00000 0.21283 0.21053 2.99682 D56 0.78033 -0.00295 0.00000 0.23462 0.23469 1.01503 D57 -1.51329 -0.00201 0.00000 0.20590 0.20425 -1.30903 D58 2.76394 -0.00373 0.00000 0.22768 0.22842 2.99236 D59 -0.81718 0.00538 0.00000 0.12809 0.13030 -0.68688 D60 2.73154 0.00708 0.00000 0.21629 0.21599 2.94753 D61 1.19685 0.00471 0.00000 0.10237 0.10595 1.30280 D62 1.20403 0.00616 0.00000 0.16803 0.16836 1.37239 D63 -1.53044 0.00787 0.00000 0.25623 0.25405 -1.27639 D64 -3.06513 0.00550 0.00000 0.14232 0.14401 -2.92112 D65 -2.98258 0.00807 0.00000 0.13371 0.13317 -2.84941 D66 0.56614 0.00978 0.00000 0.22191 0.21886 0.78501 D67 -0.96855 0.00741 0.00000 0.10800 0.10883 -0.85973 D68 -1.07736 -0.00690 0.00000 -0.20697 -0.20399 -1.28135 D69 0.79968 -0.00634 0.00000 -0.18632 -0.18842 0.61126 D70 3.03540 -0.00580 0.00000 -0.20190 -0.20349 2.83192 D71 2.75382 -0.00406 0.00000 0.07237 0.06473 2.81855 D72 0.83433 -0.00498 0.00000 0.01422 0.01230 0.84663 D73 -1.41970 -0.00400 0.00000 0.07398 0.06843 -1.35126 D74 -2.31984 0.00275 0.00000 0.17933 0.18218 -2.13766 D75 1.76829 0.00279 0.00000 0.18203 0.18371 1.95201 D76 -0.20627 0.00092 0.00000 0.16001 0.16482 -0.04145 D77 1.57183 0.00143 0.00000 -0.12279 -0.12241 1.44942 D78 -2.45866 0.00054 0.00000 -0.12375 -0.12227 -2.58092 D79 -0.42797 0.00107 0.00000 -0.11516 -0.11487 -0.54284 Item Value Threshold Converged? Maximum Force 0.011116 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.631589 0.001800 NO RMS Displacement 0.134911 0.001200 NO Predicted change in Energy=-5.599461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373194 1.068346 -0.253153 2 6 0 2.290383 1.188910 -1.772614 3 6 0 2.571147 -1.277944 -1.198126 4 6 0 2.591421 -0.260483 -0.004402 5 1 0 2.090117 1.836468 0.432084 6 1 0 2.200527 2.043230 -2.449400 7 1 0 2.617588 -2.274337 -0.742089 8 1 0 2.894841 -0.660099 0.949299 9 6 0 0.921683 0.373942 -1.859354 10 1 0 0.154481 0.855716 -2.469454 11 1 0 0.430699 0.369509 -0.852500 12 6 0 1.306618 -1.066777 -2.137640 13 1 0 1.654170 -1.113829 -3.199011 14 1 0 0.550267 -1.845254 -2.024197 15 6 0 3.655869 -0.923825 -2.304158 16 6 0 3.728688 0.598882 -2.062272 17 6 0 5.589521 -0.523463 -1.093426 18 1 0 3.319229 -1.309273 -3.286005 19 1 0 4.479694 1.279373 -2.480210 20 1 0 6.461400 -0.045612 -1.554139 21 1 0 5.790609 -1.119351 -0.196889 22 8 0 5.004811 -1.367612 -2.149894 23 8 0 4.541114 0.388024 -0.755553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526484 0.000000 3 C 2.537171 2.548378 0.000000 4 C 1.369412 2.306065 1.568634 0.000000 5 H 1.067564 2.306540 3.548032 2.199779 0.000000 6 H 2.409089 1.093607 3.568366 3.381997 2.891001 7 H 3.387081 3.628102 1.096780 2.144871 4.307624 8 H 2.169223 3.345596 2.257863 1.077637 2.673563 9 C 2.273536 1.595317 2.426248 2.575144 2.958870 10 H 3.143229 2.271273 3.465407 3.641573 3.623186 11 H 2.149623 2.230796 2.723063 2.405177 2.560428 12 C 3.040991 2.487803 1.589437 2.617543 3.955525 13 H 3.735902 2.782442 2.207107 3.436883 4.698846 14 H 3.866358 3.506772 2.255702 3.279844 4.686100 15 C 3.133787 2.571136 1.589129 2.619533 4.190205 16 C 2.308824 1.581377 2.368359 2.503340 3.230842 17 C 3.685739 3.778601 3.113002 3.200583 4.488015 18 H 3.968154 3.096739 2.218073 3.521162 5.023005 19 H 3.072728 2.302598 3.438918 3.473666 3.808135 20 H 4.432482 4.355360 4.096273 4.174278 5.157075 21 H 4.058068 4.479125 3.375288 3.318059 4.777669 22 O 4.056714 3.747835 2.614694 3.413696 5.042636 23 O 2.327041 2.596463 2.617649 2.187714 3.084778 6 7 8 9 10 6 H 0.000000 7 H 4.661570 0.000000 8 H 4.397864 2.354448 0.000000 9 C 2.184060 3.337328 3.584847 0.000000 10 H 2.365776 4.341419 4.636285 1.092211 0.000000 11 H 2.912683 3.432870 3.221579 1.120197 1.710916 12 C 3.250909 2.263715 3.495287 1.517000 2.265722 13 H 3.290508 2.882954 4.353575 2.131825 2.580780 14 H 4.245522 2.470168 3.967783 2.256092 2.765888 15 C 3.307949 2.311271 3.351671 3.059056 3.931133 16 C 2.138056 3.351539 3.368960 2.823305 3.606482 17 C 4.462270 3.467187 3.384182 4.814633 5.773668 18 H 3.631897 2.809832 4.305732 3.258339 3.920403 19 H 2.403961 4.372340 4.246745 3.723535 4.345925 20 H 4.829057 4.516805 4.400583 5.563960 6.436413 21 H 5.288139 3.420424 3.148036 5.357253 6.389944 22 O 4.425783 2.915973 3.815435 4.448523 5.345185 23 O 3.329740 3.284554 2.591388 3.784026 4.732730 11 12 13 14 15 11 H 0.000000 12 C 2.117011 0.000000 13 H 3.033692 1.117818 0.000000 14 H 2.508455 1.091312 1.770246 0.000000 15 C 3.765866 2.359480 2.200833 3.251488 0.000000 16 C 3.520354 2.940497 2.920476 4.009689 1.543518 17 C 5.241077 4.441715 4.502112 5.292216 2.316284 18 H 4.133263 2.329839 1.678746 3.089755 1.107212 19 H 4.457763 3.961084 3.771959 5.040996 2.358763 20 H 6.085555 5.287252 5.191932 6.196867 3.033939 21 H 5.601354 4.886252 5.111057 5.597069 3.005983 22 O 5.061949 3.710430 3.520206 4.481842 1.428422 23 O 4.111600 3.806386 4.069459 4.745929 2.214223 16 17 18 19 20 16 C 0.000000 17 C 2.379290 0.000000 18 H 2.303527 3.252557 0.000000 19 H 1.096244 2.530831 2.949080 0.000000 20 H 2.853294 1.095797 3.803871 2.557411 0.000000 21 H 3.268563 1.095125 3.960610 3.561732 1.856072 22 O 2.345905 1.473295 2.033553 2.718711 2.055300 23 O 1.553065 1.429728 3.282835 1.942349 2.124448 21 22 23 21 H 0.000000 22 O 2.119751 0.000000 23 O 2.036056 2.289424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998116 -1.565464 0.339954 2 6 0 1.133247 -0.754539 -0.946240 3 6 0 0.353312 0.824691 0.895488 4 6 0 0.513561 -0.689122 1.274041 5 1 0 1.415632 -2.536319 0.490996 6 1 0 1.405525 -1.021354 -1.971252 7 1 0 0.099475 1.340811 1.829359 8 1 0 0.117616 -0.978606 2.233587 9 6 0 2.312632 0.149800 -0.366361 10 1 0 3.172568 0.241576 -1.033455 11 1 0 2.772898 -0.365370 0.515452 12 6 0 1.652751 1.400115 0.183690 13 1 0 1.323758 2.009846 -0.693526 14 1 0 2.235655 2.065531 0.822757 15 6 0 -0.616647 1.031129 -0.346242 16 6 0 -0.388050 -0.331759 -1.033794 17 6 0 -2.454516 -0.290352 0.144775 18 1 0 -0.344695 1.965798 -0.873836 19 1 0 -0.979337 -0.739331 -1.862055 20 1 0 -3.203913 -0.529966 -0.617957 21 1 0 -2.788367 -0.374887 1.184341 22 8 0 -2.029876 1.089928 -0.146956 23 8 0 -1.251780 -1.055520 0.034921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2100169 1.1868362 1.0189046 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4557617887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.014833 0.003260 0.011348 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.577496999904E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0002 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 -0.008693116 -0.015161564 -0.001209821 2 6 0.003703988 -0.001304233 0.013192108 3 6 -0.004180831 0.002601780 -0.000269725 4 6 0.002775395 0.000137661 -0.000624889 5 1 0.009403330 0.002852370 0.000231624 6 1 -0.001913419 0.012299872 0.015403645 7 1 0.003680721 -0.003459519 -0.008299500 8 1 -0.006563941 -0.001139658 0.001121047 9 6 0.001649447 -0.002435341 -0.009210387 10 1 0.005872551 -0.003008561 -0.009664773 11 1 -0.006430622 0.005055821 -0.003093157 12 6 0.009907055 0.001046040 0.007629168 13 1 -0.008062351 -0.006918879 -0.001429635 14 1 -0.002741929 0.003822792 0.004728587 15 6 -0.003813716 0.002827352 0.002919035 16 6 0.004967809 -0.005518764 0.008272290 17 6 -0.003410614 -0.002442983 -0.004486411 18 1 0.009438905 0.000629837 -0.002477468 19 1 -0.012241442 -0.000033484 -0.021470887 20 1 -0.000160959 0.001031647 0.000834078 21 1 -0.000221233 -0.000917085 -0.000715794 22 8 -0.002766173 -0.002834034 0.014447883 23 8 0.009801146 0.012868934 -0.005827018 ------------------------------------------------------------------- Cartesian Forces: Max 0.021470887 RMS 0.006813780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008339653 RMS 0.003091226 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 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 --- 0.00133 0.00598 0.01131 0.01272 0.01506 Eigenvalues --- 0.01676 0.02253 0.02552 0.02748 0.03169 Eigenvalues --- 0.03290 0.03474 0.03673 0.03926 0.04001 Eigenvalues --- 0.04291 0.04575 0.04781 0.05087 0.05606 Eigenvalues --- 0.05728 0.06265 0.06827 0.07103 0.07469 Eigenvalues --- 0.07670 0.07958 0.08234 0.08836 0.09012 Eigenvalues --- 0.09154 0.09648 0.10025 0.10972 0.11374 Eigenvalues --- 0.13814 0.15362 0.17983 0.20282 0.21791 Eigenvalues --- 0.22298 0.23485 0.24205 0.24806 0.25068 Eigenvalues --- 0.25131 0.25306 0.25645 0.25807 0.26468 Eigenvalues --- 0.26750 0.27275 0.28205 0.29664 0.29895 Eigenvalues --- 0.30262 0.31236 0.32497 0.33873 0.34116 Eigenvalues --- 0.42172 0.48042 0.64077 Eigenvectors required to have negative eigenvalues: D24 D27 D10 D21 D15 1 0.22860 0.20410 -0.20318 0.17985 -0.17952 D14 D25 D16 D63 D40 1 -0.17922 0.17905 -0.17340 -0.16883 -0.16373 RFO step: Lambda0=3.673520878D-02 Lambda=-6.75001746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07853916 RMS(Int)= 0.01478411 Iteration 2 RMS(Cart)= 0.01042034 RMS(Int)= 0.00191115 Iteration 3 RMS(Cart)= 0.00019352 RMS(Int)= 0.00189860 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00189860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88464 -0.00033 0.00000 -0.00528 -0.00224 2.88240 R2 2.58781 -0.00173 0.00000 0.01330 0.01552 2.60333 R3 2.01740 -0.00029 0.00000 -0.00257 -0.00257 2.01483 R4 2.06662 0.00023 0.00000 -0.00193 -0.00193 2.06468 R5 3.01471 0.00142 0.00000 0.01037 0.00956 3.02427 R6 2.98837 0.00132 0.00000 0.02461 0.02363 3.01200 R7 2.96429 -0.00112 0.00000 0.03087 0.02971 2.99400 R8 2.07261 -0.00015 0.00000 -0.00257 -0.00257 2.07004 R9 3.00360 -0.00185 0.00000 0.02553 0.02428 3.02789 R10 3.00302 -0.00102 0.00000 0.00296 0.00301 3.00602 R11 2.03644 -0.00043 0.00000 0.00103 0.00103 2.03747 R12 2.06398 -0.00005 0.00000 -0.00316 -0.00316 2.06082 R13 2.11687 0.00002 0.00000 0.00028 0.00028 2.11714 R14 2.86671 -0.00076 0.00000 -0.01022 -0.01026 2.85646 R15 2.11237 -0.00086 0.00000 0.00646 0.00646 2.11883 R16 2.06228 -0.00034 0.00000 -0.00256 -0.00256 2.05972 R17 2.91683 0.00201 0.00000 -0.00618 -0.00731 2.90952 R18 2.09233 -0.00089 0.00000 0.00213 0.00213 2.09446 R19 2.69933 -0.00137 0.00000 -0.01772 -0.01760 2.68173 R20 2.07160 -0.00022 0.00000 0.00254 0.00254 2.07414 R21 2.93487 -0.00183 0.00000 0.01608 0.01588 2.95074 R22 2.07076 -0.00003 0.00000 -0.00002 -0.00002 2.07074 R23 2.06949 -0.00013 0.00000 0.00007 0.00007 2.06956 R24 2.78412 -0.00360 0.00000 0.01042 0.01089 2.79501 R25 2.70179 -0.00075 0.00000 -0.01182 -0.01170 2.69009 A1 1.84014 0.00135 0.00000 -0.03985 -0.04230 1.79784 A2 2.17451 -0.00081 0.00000 -0.00259 -0.01442 2.16009 A3 2.24445 -0.00023 0.00000 -0.00674 -0.01880 2.22565 A4 2.32152 -0.00181 0.00000 0.07035 0.06934 2.39086 A5 1.63115 0.00136 0.00000 -0.00589 -0.00692 1.62423 A6 1.67450 0.00018 0.00000 -0.01120 -0.00898 1.66552 A7 1.87018 0.00124 0.00000 -0.01092 -0.00952 1.86067 A8 1.82642 0.00158 0.00000 -0.04997 -0.04939 1.77702 A9 2.18924 -0.00400 0.00000 0.03153 0.02912 2.21836 A10 1.84657 0.00153 0.00000 -0.06144 -0.05981 1.78676 A11 1.95404 -0.00040 0.00000 0.02876 0.02644 1.98048 A12 1.95659 -0.00092 0.00000 -0.02107 -0.02052 1.93607 A13 1.98249 -0.00044 0.00000 0.00984 0.01078 1.99326 A14 2.05210 -0.00117 0.00000 0.06419 0.06301 2.11511 A15 1.67302 0.00121 0.00000 -0.01132 -0.01140 1.66162 A16 2.08187 0.00166 0.00000 0.00623 0.00515 2.08702 A17 2.17179 -0.00056 0.00000 -0.00305 -0.00580 2.16599 A18 2.02260 -0.00100 0.00000 -0.01720 -0.02030 2.00230 A19 1.99071 -0.00104 0.00000 0.01060 0.01468 2.00539 A20 1.90624 -0.00056 0.00000 0.03580 0.03402 1.94026 A21 1.85192 0.00306 0.00000 -0.07188 -0.07551 1.77641 A22 1.76801 0.00087 0.00000 -0.01626 -0.01734 1.75067 A23 2.08827 -0.00116 0.00000 0.04558 0.04634 2.13461 A24 1.84662 -0.00148 0.00000 0.00373 0.00563 1.85225 A25 1.79222 0.00076 0.00000 -0.02030 -0.02591 1.76631 A26 1.88420 0.00121 0.00000 0.00906 0.00720 1.89139 A27 1.97705 -0.00043 0.00000 -0.00578 -0.00292 1.97414 A28 1.86821 0.00050 0.00000 -0.02780 -0.02554 1.84268 A29 1.85893 -0.00032 0.00000 -0.00518 -0.00495 1.85398 A30 1.71425 0.00154 0.00000 -0.03114 -0.03136 1.68290 A31 1.90931 -0.00014 0.00000 -0.01354 -0.01434 1.89497 A32 2.09464 -0.00174 0.00000 0.01267 0.01375 2.10839 A33 2.09064 -0.00134 0.00000 -0.00292 -0.00350 2.08713 A34 1.81834 0.00089 0.00000 0.02471 0.02427 1.84260 A35 1.84911 0.00057 0.00000 0.01031 0.01047 1.85958 A36 1.93251 0.00163 0.00000 0.01876 0.01708 1.94958 A37 2.05027 -0.00138 0.00000 -0.01327 -0.01356 2.03672 A38 1.95231 -0.00138 0.00000 -0.00470 -0.00476 1.94755 A39 2.19562 -0.00103 0.00000 0.02473 0.02424 2.21986 A40 1.59339 0.00085 0.00000 -0.00538 -0.00474 1.58865 A41 1.61750 0.00183 0.00000 -0.04550 -0.04542 1.57208 A42 2.02125 0.00021 0.00000 -0.00262 -0.00278 2.01847 A43 1.83811 0.00006 0.00000 -0.00516 -0.00519 1.83292 A44 1.98755 -0.00108 0.00000 0.01570 0.01589 2.00345 A45 1.92639 -0.00058 0.00000 -0.01823 -0.01806 1.90833 A46 1.86301 0.00021 0.00000 0.00472 0.00469 1.86770 A47 1.81699 0.00127 0.00000 0.00487 0.00430 1.82130 A48 1.84857 0.00104 0.00000 -0.00583 -0.00654 1.84203 A49 1.84555 0.00112 0.00000 -0.00995 -0.01091 1.83465 A50 3.76927 0.00034 0.00000 -0.02608 -0.02883 3.74045 A51 2.25917 -0.00149 0.00000 0.04059 0.04032 2.29949 D1 -3.05234 -0.00150 0.00000 0.04224 0.04254 -3.00980 D2 1.18153 -0.00381 0.00000 0.02589 0.02391 1.20544 D3 -1.02064 -0.00001 0.00000 -0.00346 -0.00319 -1.02382 D4 0.30642 -0.00292 0.00000 0.26186 0.26159 0.56801 D5 -1.74290 -0.00523 0.00000 0.24551 0.24296 -1.49994 D6 2.33813 -0.00142 0.00000 0.21616 0.21585 2.55398 D7 -0.09328 0.00148 0.00000 -0.01045 -0.01078 -0.10406 D8 2.91669 0.00234 0.00000 -0.14431 -0.14423 2.77246 D9 2.81936 0.00289 0.00000 -0.24156 -0.24061 2.57875 D10 -0.45386 0.00375 0.00000 -0.37542 -0.37406 -0.82792 D11 2.29573 0.00475 0.00000 -0.14177 -0.14287 2.15286 D12 0.33200 0.00461 0.00000 -0.15019 -0.15195 0.18005 D13 -1.65127 0.00504 0.00000 -0.13481 -0.13471 -1.78598 D14 -0.09908 0.00556 0.00000 -0.21349 -0.21362 -0.31270 D15 -2.06281 0.00542 0.00000 -0.22190 -0.22271 -2.28552 D16 2.23711 0.00585 0.00000 -0.20653 -0.20547 2.03164 D17 -2.24555 0.00523 0.00000 -0.15417 -0.15408 -2.39963 D18 2.07390 0.00510 0.00000 -0.16259 -0.16317 1.91074 D19 0.09064 0.00553 0.00000 -0.14721 -0.14593 -0.05529 D20 1.61811 -0.00531 0.00000 0.03880 0.03924 1.65736 D21 -1.97074 -0.00709 0.00000 0.10604 0.10555 -1.86519 D22 -0.13145 -0.00645 0.00000 0.03831 0.03891 -0.09253 D23 -2.26701 -0.00657 0.00000 0.09030 0.09122 -2.17579 D24 0.42733 -0.00834 0.00000 0.15753 0.15752 0.58485 D25 2.26662 -0.00770 0.00000 0.08981 0.09089 2.35750 D26 -0.10172 -0.00630 0.00000 0.04769 0.04870 -0.05302 D27 2.59262 -0.00807 0.00000 0.11492 0.11500 2.70762 D28 -1.85128 -0.00743 0.00000 0.04720 0.04837 -1.80291 D29 -2.99815 -0.00155 0.00000 0.09366 0.09554 -2.90261 D30 0.26406 -0.00235 0.00000 0.21545 0.21608 0.48014 D31 -0.82995 -0.00131 0.00000 0.08182 0.08398 -0.74597 D32 2.43226 -0.00211 0.00000 0.20361 0.20452 2.63678 D33 1.02725 -0.00057 0.00000 0.07238 0.07298 1.10023 D34 -1.99373 -0.00137 0.00000 0.19417 0.19352 -1.80020 D35 0.39696 0.00166 0.00000 -0.15384 -0.15471 0.24225 D36 2.36700 0.00301 0.00000 -0.19054 -0.19187 2.17513 D37 -1.86221 0.00315 0.00000 -0.19444 -0.19503 -2.05724 D38 2.48721 0.00304 0.00000 -0.20584 -0.20588 2.28133 D39 -1.82594 0.00440 0.00000 -0.24254 -0.24304 -2.06898 D40 0.22804 0.00453 0.00000 -0.24644 -0.24620 -0.01816 D41 -1.63972 0.00221 0.00000 -0.13361 -0.13397 -1.77369 D42 0.33032 0.00357 0.00000 -0.17030 -0.17114 0.15918 D43 2.38430 0.00370 0.00000 -0.17420 -0.17429 2.21000 D44 -0.47956 -0.00222 0.00000 -0.05181 -0.05098 -0.53054 D45 -2.67271 -0.00146 0.00000 -0.02593 -0.02536 -2.69807 D46 1.46954 -0.00076 0.00000 -0.03800 -0.03770 1.43183 D47 -2.62517 -0.00258 0.00000 -0.00017 0.00062 -2.62455 D48 1.46487 -0.00182 0.00000 0.02572 0.02624 1.49110 D49 -0.67607 -0.00112 0.00000 0.01365 0.01389 -0.66218 D50 1.55506 -0.00236 0.00000 -0.03187 -0.03338 1.52169 D51 -0.63809 -0.00159 0.00000 -0.00598 -0.00776 -0.64584 D52 -2.77902 -0.00090 0.00000 -0.01806 -0.02011 -2.79913 D53 0.71495 -0.00286 0.00000 0.14065 0.13601 0.85096 D54 -1.26684 -0.00472 0.00000 0.14989 0.14776 -1.11907 D55 2.99682 -0.00231 0.00000 0.12378 0.12039 3.11721 D56 1.01503 -0.00417 0.00000 0.13303 0.13215 1.14718 D57 -1.30903 -0.00294 0.00000 0.13101 0.12881 -1.18022 D58 2.99236 -0.00480 0.00000 0.14025 0.14056 3.13293 D59 -0.68688 0.00424 0.00000 0.03181 0.03268 -0.65420 D60 2.94753 0.00621 0.00000 -0.03018 -0.03003 2.91750 D61 1.30280 0.00342 0.00000 0.02804 0.02875 1.33155 D62 1.37239 0.00457 0.00000 -0.00897 -0.00853 1.36386 D63 -1.27639 0.00654 0.00000 -0.07096 -0.07124 -1.34763 D64 -2.92112 0.00374 0.00000 -0.01273 -0.01246 -2.93358 D65 -2.84941 0.00521 0.00000 0.02203 0.02238 -2.82702 D66 0.78501 0.00718 0.00000 -0.03995 -0.04033 0.74467 D67 -0.85973 0.00438 0.00000 0.01827 0.01845 -0.84128 D68 -1.28135 -0.00507 0.00000 -0.03183 -0.03211 -1.31346 D69 0.61126 -0.00334 0.00000 -0.04759 -0.04782 0.56345 D70 2.83192 -0.00411 0.00000 -0.03187 -0.03217 2.79974 D71 2.81855 -0.00230 0.00000 0.02612 0.02462 2.84317 D72 0.84663 -0.00420 0.00000 0.00889 0.00897 0.85560 D73 -1.35126 -0.00334 0.00000 -0.01271 -0.01315 -1.36441 D74 -2.13766 0.00101 0.00000 0.04400 0.04432 -2.09334 D75 1.95201 0.00106 0.00000 0.06159 0.06158 2.01359 D76 -0.04145 0.00041 0.00000 0.06167 0.06195 0.02050 D77 1.44942 0.00204 0.00000 -0.04023 -0.04021 1.40921 D78 -2.58092 0.00169 0.00000 -0.02813 -0.02787 -2.60879 D79 -0.54284 0.00172 0.00000 -0.04443 -0.04427 -0.58712 Item Value Threshold Converged? Maximum Force 0.008340 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.385156 0.001800 NO RMS Displacement 0.083096 0.001200 NO Predicted change in Energy= 3.272937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391091 1.113735 -0.267132 2 6 0 2.275744 1.160264 -1.787351 3 6 0 2.545876 -1.265687 -1.203689 4 6 0 2.614881 -0.221785 -0.013857 5 1 0 1.946775 1.832438 0.383128 6 1 0 2.201616 1.929462 -2.559735 7 1 0 2.508221 -2.223595 -0.673652 8 1 0 3.064040 -0.598472 0.891039 9 6 0 0.882930 0.372068 -1.791560 10 1 0 0.061212 0.894439 -2.282661 11 1 0 0.468835 0.276809 -0.754923 12 6 0 1.315857 -1.017380 -2.200045 13 1 0 1.719688 -0.913141 -3.240827 14 1 0 0.613138 -1.850091 -2.228013 15 6 0 3.671696 -0.967512 -2.287206 16 6 0 3.723653 0.555422 -2.066977 17 6 0 5.589248 -0.526877 -1.080958 18 1 0 3.335877 -1.367905 -3.264615 19 1 0 4.486973 1.253240 -2.434527 20 1 0 6.445722 -0.057290 -1.577637 21 1 0 5.821640 -1.103029 -0.179056 22 8 0 5.001558 -1.425378 -2.098272 23 8 0 4.531798 0.364805 -0.744576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525298 0.000000 3 C 2.561785 2.509755 0.000000 4 C 1.377622 2.273841 1.584359 0.000000 5 H 1.066203 2.295870 3.532037 2.196314 0.000000 6 H 2.440766 1.092584 3.488030 3.358593 2.955470 7 H 3.364037 3.569995 1.095420 2.110438 4.228878 8 H 2.173907 3.299747 2.258662 1.078181 2.723156 9 C 2.269031 1.600375 2.406912 2.551969 2.827316 10 H 3.088492 2.284764 3.464661 3.593696 3.397297 11 H 2.152545 2.260823 2.625793 2.324498 2.428878 12 C 3.071470 2.415333 1.602288 2.664554 3.897730 13 H 3.660856 2.592450 2.226389 3.419456 4.552233 14 H 3.973718 3.467085 2.264121 3.400124 4.707193 15 C 3.170526 2.593447 1.590719 2.615546 4.236243 16 C 2.308003 1.593883 2.334280 2.459416 3.284978 17 C 3.685394 3.784804 3.134169 3.174687 4.580122 18 H 4.004505 3.114133 2.209517 3.521484 5.047557 19 H 3.018242 2.305865 3.409958 3.397068 3.837611 20 H 4.419136 4.349153 4.099861 4.140992 5.258916 21 H 4.085397 4.503608 3.436126 3.329742 4.893628 22 O 4.076114 3.769917 2.618425 3.389638 5.109051 23 O 2.317644 2.609581 2.610206 2.133684 3.179308 6 7 8 9 10 6 H 0.000000 7 H 4.571564 0.000000 8 H 4.363722 2.323406 0.000000 9 C 2.180482 3.260177 3.591034 0.000000 10 H 2.393611 4.277721 4.617156 1.090537 0.000000 11 H 2.998523 3.227650 3.195371 1.120342 1.697530 12 C 3.098035 2.281789 3.575811 1.511572 2.288233 13 H 2.962521 2.988220 4.356445 2.110047 2.633622 14 H 4.113189 2.479291 4.159562 2.280629 2.800010 15 C 3.260041 2.352652 3.256790 3.133266 4.062324 16 C 2.108884 3.337898 3.242903 2.859927 3.684417 17 C 4.438067 3.540829 3.204773 4.843809 5.832959 18 H 3.557532 2.851369 4.235018 3.348782 4.099495 19 H 2.386590 4.370871 4.063615 3.765501 4.442878 20 H 4.787916 4.584101 4.221732 5.583437 6.493444 21 H 5.288498 3.532568 3.000673 5.400643 6.449617 22 O 4.394038 2.980506 3.657011 4.504218 5.461004 23 O 3.342559 3.286291 2.399469 3.796112 4.757347 11 12 13 14 15 11 H 0.000000 12 C 2.116778 0.000000 13 H 3.026605 1.121237 0.000000 14 H 2.591240 1.089956 1.768649 0.000000 15 C 3.762253 2.357978 2.173174 3.183901 0.000000 16 C 3.520363 2.879044 2.747814 3.935445 1.539652 17 C 5.193346 4.444639 4.448340 5.275253 2.307856 18 H 4.150129 2.310121 1.679120 2.953024 1.108340 19 H 4.463174 3.907259 3.605717 4.967888 2.370257 20 H 6.042489 5.255919 5.082724 6.136462 3.004532 21 H 5.557707 4.939009 5.122159 5.646664 3.014120 22 O 5.024700 3.709611 3.512619 4.410832 1.419109 23 O 4.063929 3.790923 3.971446 4.739435 2.212364 16 17 18 19 20 16 C 0.000000 17 C 2.371508 0.000000 18 H 2.298673 3.248595 0.000000 19 H 1.097588 2.493186 2.980682 0.000000 20 H 2.832760 1.095788 3.772896 2.507678 0.000000 21 H 3.273569 1.095164 3.971127 3.524272 1.854475 22 O 2.357454 1.479057 2.034245 2.748246 2.056292 23 O 1.561466 1.423535 3.283765 1.909781 2.129616 21 22 23 21 H 0.000000 22 O 2.111832 0.000000 23 O 2.034218 2.293016 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002494 -1.593579 0.270302 2 6 0 1.162319 -0.688333 -0.946874 3 6 0 0.358207 0.803432 0.904317 4 6 0 0.488214 -0.742872 1.224061 5 1 0 1.576094 -2.477955 0.430463 6 1 0 1.420394 -0.806451 -2.001950 7 1 0 0.174211 1.233311 1.894920 8 1 0 -0.053946 -1.070045 2.096697 9 6 0 2.350676 0.147781 -0.276111 10 1 0 3.277895 0.169023 -0.849772 11 1 0 2.708778 -0.342260 0.665584 12 6 0 1.636785 1.409369 0.152382 13 1 0 1.290750 1.896555 -0.796345 14 1 0 2.142613 2.185640 0.726441 15 6 0 -0.649294 1.051604 -0.301394 16 6 0 -0.375035 -0.276125 -1.031083 17 6 0 -2.454513 -0.326753 0.107888 18 1 0 -0.384527 2.009970 -0.791140 19 1 0 -0.959594 -0.716723 -1.848925 20 1 0 -3.176330 -0.525929 -0.692151 21 1 0 -2.828328 -0.462584 1.128278 22 8 0 -2.051022 1.083440 -0.082274 23 8 0 -1.237369 -1.058402 0.009397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457688 1.1877858 1.0104245 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.9483198091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.015246 0.003428 -0.003944 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.412768229345E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0011 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 -0.019784902 -0.022714610 -0.004849900 2 6 0.005843047 0.005575799 0.011283734 3 6 -0.002841769 0.004632957 0.001677928 4 6 0.010510117 0.002243779 -0.001578408 5 1 0.015607328 0.007623671 0.002950126 6 1 -0.003497926 0.017268941 0.016361453 7 1 0.004717841 -0.006600945 -0.012492670 8 1 -0.011427940 -0.002238145 0.004370911 9 6 0.003078338 -0.006479216 -0.010057987 10 1 0.006063588 -0.002595351 -0.012089372 11 1 -0.006877843 0.005266046 -0.002619420 12 6 0.009755888 -0.001452553 0.011373369 13 1 -0.008483543 -0.008991198 -0.002432272 14 1 -0.004038234 0.004404195 0.006153246 15 6 -0.012156252 -0.000570741 0.001509595 16 6 0.006654300 -0.000966293 0.011776819 17 6 0.000170788 -0.007859443 -0.003088610 18 1 0.010898203 -0.000004930 -0.002812833 19 1 -0.013036977 0.000432165 -0.025839075 20 1 -0.000556028 0.001848515 0.001112591 21 1 0.000255178 -0.000585166 -0.000130100 22 8 -0.000103511 0.000094168 0.015038526 23 8 0.009250310 0.011668352 -0.005617650 ------------------------------------------------------------------- Cartesian Forces: Max 0.025839075 RMS 0.008745227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010226031 RMS 0.003769959 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00473 0.00646 0.01155 0.01274 0.01487 Eigenvalues --- 0.01677 0.02249 0.02528 0.02722 0.03141 Eigenvalues --- 0.03284 0.03433 0.03661 0.03916 0.03966 Eigenvalues --- 0.04280 0.04501 0.04736 0.05057 0.05577 Eigenvalues --- 0.05726 0.06234 0.06795 0.07073 0.07370 Eigenvalues --- 0.07579 0.07878 0.07925 0.08200 0.08827 Eigenvalues --- 0.09009 0.09367 0.10000 0.10915 0.11230 Eigenvalues --- 0.13779 0.15123 0.17907 0.20229 0.21652 Eigenvalues --- 0.22252 0.23390 0.24150 0.24747 0.25050 Eigenvalues --- 0.25123 0.25301 0.25612 0.25765 0.26431 Eigenvalues --- 0.26742 0.27263 0.28071 0.29543 0.29838 Eigenvalues --- 0.30054 0.31094 0.32319 0.33859 0.33955 Eigenvalues --- 0.42113 0.48049 0.63822 Eigenvectors required to have negative eigenvalues: D63 D40 D37 D60 D39 1 -0.20313 0.18853 0.18851 -0.17840 0.17324 D36 D66 D21 D43 D30 1 0.17322 -0.15893 0.15596 0.15519 -0.15414 RFO step: Lambda0=4.839299179D-03 Lambda=-4.05753793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.12738404 RMS(Int)= 0.01755966 Iteration 2 RMS(Cart)= 0.01596981 RMS(Int)= 0.00231367 Iteration 3 RMS(Cart)= 0.00027407 RMS(Int)= 0.00229573 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00229573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88240 -0.00083 0.00000 0.00149 0.00419 2.88658 R2 2.60333 -0.00014 0.00000 -0.00082 0.00104 2.60437 R3 2.01483 0.00043 0.00000 0.00290 0.00290 2.01774 R4 2.06468 0.00083 0.00000 -0.00671 -0.00671 2.05798 R5 3.02427 0.00395 0.00000 0.01614 0.01663 3.04090 R6 3.01200 0.00344 0.00000 0.04319 0.04283 3.05483 R7 2.99400 0.00101 0.00000 -0.00558 -0.00664 2.98737 R8 2.07004 -0.00043 0.00000 -0.00142 -0.00142 2.06862 R9 3.02789 -0.00273 0.00000 0.01814 0.01747 3.04535 R10 3.00602 -0.00204 0.00000 -0.05084 -0.05232 2.95370 R11 2.03747 -0.00031 0.00000 -0.00037 -0.00037 2.03709 R12 2.06082 -0.00037 0.00000 -0.00694 -0.00694 2.05388 R13 2.11714 -0.00033 0.00000 0.00784 0.00784 2.12498 R14 2.85646 -0.00077 0.00000 -0.02431 -0.02358 2.83288 R15 2.11883 -0.00163 0.00000 0.00584 0.00584 2.12467 R16 2.05972 -0.00092 0.00000 -0.00816 -0.00816 2.05156 R17 2.90952 0.00638 0.00000 0.02644 0.02118 2.93070 R18 2.09446 -0.00082 0.00000 0.00277 0.00277 2.09723 R19 2.68173 0.00237 0.00000 0.00571 0.00554 2.68727 R20 2.07414 -0.00014 0.00000 -0.00175 -0.00175 2.07239 R21 2.95074 0.00105 0.00000 -0.06900 -0.06976 2.88098 R22 2.07074 -0.00015 0.00000 0.00493 0.00493 2.07567 R23 2.06956 0.00025 0.00000 -0.00127 -0.00127 2.06829 R24 2.79501 -0.00375 0.00000 -0.02119 -0.01815 2.77687 R25 2.69009 0.00204 0.00000 -0.00128 0.00026 2.69035 A1 1.79784 0.00255 0.00000 0.02137 0.02053 1.81836 A2 2.16009 0.00000 0.00000 0.00321 0.00266 2.16276 A3 2.22565 -0.00054 0.00000 0.00295 0.00260 2.22825 A4 2.39086 -0.00226 0.00000 -0.00638 -0.00641 2.38445 A5 1.62423 0.00130 0.00000 -0.01463 -0.01533 1.60891 A6 1.66552 -0.00063 0.00000 0.00676 0.00644 1.67196 A7 1.86067 0.00253 0.00000 0.04706 0.04883 1.90950 A8 1.77702 0.00288 0.00000 -0.00268 -0.00067 1.77635 A9 2.21836 -0.00671 0.00000 -0.05111 -0.05566 2.16270 A10 1.78676 0.00304 0.00000 0.00967 0.01218 1.79894 A11 1.98048 -0.00051 0.00000 0.04305 0.03946 2.01993 A12 1.93607 -0.00161 0.00000 -0.04781 -0.04940 1.88667 A13 1.99326 -0.00148 0.00000 -0.05085 -0.04895 1.94432 A14 2.11511 -0.00169 0.00000 0.05939 0.06081 2.17592 A15 1.66162 0.00182 0.00000 -0.01182 -0.01132 1.65030 A16 2.08702 0.00208 0.00000 -0.00336 -0.00732 2.07970 A17 2.16599 -0.00057 0.00000 0.00125 0.00277 2.16876 A18 2.00230 -0.00080 0.00000 -0.00233 -0.00038 2.00192 A19 2.00539 -0.00245 0.00000 0.02261 0.02538 2.03077 A20 1.94026 -0.00111 0.00000 0.00590 0.00391 1.94417 A21 1.77641 0.00616 0.00000 -0.04366 -0.04780 1.72860 A22 1.75067 0.00185 0.00000 -0.01200 -0.01210 1.73857 A23 2.13461 -0.00180 0.00000 0.05334 0.05557 2.19019 A24 1.85225 -0.00333 0.00000 -0.02939 -0.02938 1.82287 A25 1.76631 0.00122 0.00000 -0.01789 -0.02481 1.74150 A26 1.89139 0.00112 0.00000 0.00082 -0.00006 1.89134 A27 1.97414 -0.00035 0.00000 0.01163 0.01500 1.98914 A28 1.84268 0.00026 0.00000 -0.02901 -0.02752 1.81516 A29 1.85398 -0.00038 0.00000 -0.02357 -0.02397 1.83001 A30 1.68290 0.00203 0.00000 0.01422 0.00830 1.69120 A31 1.89497 0.00036 0.00000 0.03216 0.03271 1.92768 A32 2.10839 -0.00231 0.00000 0.01072 0.01633 2.12472 A33 2.08713 -0.00109 0.00000 -0.01740 -0.01507 2.07206 A34 1.84260 0.00013 0.00000 0.01783 0.01513 1.85774 A35 1.85958 0.00064 0.00000 -0.05200 -0.05258 1.80700 A36 1.94958 0.00168 0.00000 0.06168 0.05714 2.00672 A37 2.03672 -0.00181 0.00000 -0.04349 -0.04212 1.99460 A38 1.94755 0.00005 0.00000 -0.04541 -0.04467 1.90288 A39 2.21986 -0.00084 0.00000 -0.06437 -0.06681 2.15305 A40 1.58865 -0.00100 0.00000 0.02563 0.02520 1.61386 A41 1.57208 0.00298 0.00000 0.10895 0.11258 1.68465 A42 2.01847 0.00011 0.00000 0.00066 0.00061 2.01908 A43 1.83292 0.00111 0.00000 0.00866 0.00955 1.84247 A44 2.00345 -0.00219 0.00000 -0.01964 -0.01753 1.98592 A45 1.90833 0.00049 0.00000 0.00705 0.00756 1.91589 A46 1.86770 0.00103 0.00000 0.01139 0.01068 1.87838 A47 1.82130 -0.00053 0.00000 -0.00827 -0.01151 1.80979 A48 1.84203 0.00280 0.00000 0.02266 0.01588 1.85791 A49 1.83465 0.00357 0.00000 0.00911 0.00647 1.84112 A50 3.74045 0.00087 0.00000 -0.00626 -0.00981 3.73064 A51 2.29949 -0.00124 0.00000 0.06127 0.06156 2.36105 D1 -3.00980 -0.00114 0.00000 0.04866 0.04939 -2.96041 D2 1.20544 -0.00537 0.00000 -0.00429 -0.00553 1.19991 D3 -1.02382 0.00132 0.00000 0.04896 0.05240 -0.97142 D4 0.56801 -0.00519 0.00000 -0.00896 -0.00912 0.55888 D5 -1.49994 -0.00941 0.00000 -0.06191 -0.06404 -1.56398 D6 2.55398 -0.00273 0.00000 -0.00866 -0.00611 2.54787 D7 -0.10406 0.00031 0.00000 -0.04524 -0.04531 -0.14937 D8 2.77246 0.00350 0.00000 -0.06634 -0.06748 2.70497 D9 2.57875 0.00480 0.00000 0.01576 0.01650 2.59524 D10 -0.82792 0.00800 0.00000 -0.00535 -0.00567 -0.83359 D11 2.15286 0.00603 0.00000 -0.11354 -0.11293 2.03994 D12 0.18005 0.00595 0.00000 -0.11630 -0.11614 0.06391 D13 -1.78598 0.00706 0.00000 -0.06296 -0.06100 -1.84699 D14 -0.31270 0.00674 0.00000 -0.11985 -0.12016 -0.43286 D15 -2.28552 0.00666 0.00000 -0.12260 -0.12337 -2.40889 D16 2.03164 0.00777 0.00000 -0.06926 -0.06824 1.96340 D17 -2.39963 0.00505 0.00000 -0.12533 -0.12486 -2.52450 D18 1.91074 0.00498 0.00000 -0.12808 -0.12808 1.78266 D19 -0.05529 0.00609 0.00000 -0.07474 -0.07294 -0.12823 D20 1.65736 -0.00621 0.00000 -0.13555 -0.13698 1.52038 D21 -1.86519 -0.00863 0.00000 -0.25815 -0.26002 -2.12521 D22 -0.09253 -0.00585 0.00000 -0.17331 -0.17035 -0.26288 D23 -2.17579 -0.00781 0.00000 -0.14063 -0.14143 -2.31722 D24 0.58485 -0.01023 0.00000 -0.26323 -0.26447 0.32038 D25 2.35750 -0.00746 0.00000 -0.17840 -0.17480 2.18271 D26 -0.05302 -0.00601 0.00000 -0.11188 -0.11204 -0.16506 D27 2.70762 -0.00843 0.00000 -0.23448 -0.23508 2.47254 D28 -1.80291 -0.00566 0.00000 -0.14965 -0.14541 -1.94832 D29 -2.90261 -0.00099 0.00000 0.18283 0.18146 -2.72115 D30 0.48014 -0.00388 0.00000 0.20148 0.20099 0.68113 D31 -0.74597 -0.00105 0.00000 0.15088 0.15158 -0.59439 D32 2.63678 -0.00394 0.00000 0.16954 0.17110 2.80788 D33 1.10023 -0.00002 0.00000 0.13225 0.12914 1.22937 D34 -1.80020 -0.00291 0.00000 0.15090 0.14866 -1.65154 D35 0.24225 0.00263 0.00000 -0.18530 -0.18619 0.05606 D36 2.17513 0.00382 0.00000 -0.22481 -0.22685 1.94828 D37 -2.05724 0.00387 0.00000 -0.24657 -0.24775 -2.30499 D38 2.28133 0.00519 0.00000 -0.17781 -0.17809 2.10323 D39 -2.06898 0.00637 0.00000 -0.21733 -0.21875 -2.28773 D40 -0.01816 0.00643 0.00000 -0.23908 -0.23965 -0.25781 D41 -1.77369 0.00365 0.00000 -0.13819 -0.13554 -1.90923 D42 0.15918 0.00484 0.00000 -0.17770 -0.17620 -0.01702 D43 2.21000 0.00490 0.00000 -0.19946 -0.19710 2.01290 D44 -0.53054 -0.00138 0.00000 -0.15651 -0.15366 -0.68419 D45 -2.69807 -0.00127 0.00000 -0.15567 -0.15336 -2.85143 D46 1.43183 -0.00068 0.00000 -0.12096 -0.12274 1.30910 D47 -2.62455 -0.00287 0.00000 -0.17316 -0.17188 -2.79643 D48 1.49110 -0.00276 0.00000 -0.17232 -0.17158 1.31952 D49 -0.66218 -0.00216 0.00000 -0.13761 -0.14096 -0.80314 D50 1.52169 -0.00156 0.00000 -0.12875 -0.12955 1.39214 D51 -0.64584 -0.00146 0.00000 -0.12791 -0.12925 -0.77510 D52 -2.79913 -0.00086 0.00000 -0.09320 -0.09863 -2.89776 D53 0.85096 -0.00354 0.00000 0.15111 0.14802 0.99898 D54 -1.11907 -0.00532 0.00000 0.16677 0.16556 -0.95351 D55 3.11721 -0.00233 0.00000 0.18247 0.18077 -2.98521 D56 1.14718 -0.00411 0.00000 0.19813 0.19830 1.34548 D57 -1.18022 -0.00368 0.00000 0.17424 0.17233 -1.00789 D58 3.13293 -0.00546 0.00000 0.18990 0.18987 -2.96039 D59 -0.65420 0.00352 0.00000 0.15419 0.15723 -0.49696 D60 2.91750 0.00641 0.00000 0.28225 0.28225 -3.08344 D61 1.33155 0.00345 0.00000 0.12789 0.13213 1.46368 D62 1.36386 0.00491 0.00000 0.19613 0.19651 1.56037 D63 -1.34763 0.00780 0.00000 0.32418 0.32152 -1.02610 D64 -2.93358 0.00485 0.00000 0.16982 0.17141 -2.76217 D65 -2.82702 0.00515 0.00000 0.13076 0.13049 -2.69653 D66 0.74467 0.00804 0.00000 0.25882 0.25551 1.00018 D67 -0.84128 0.00509 0.00000 0.10446 0.10539 -0.73589 D68 -1.31346 -0.00384 0.00000 -0.20401 -0.20074 -1.51420 D69 0.56345 -0.00230 0.00000 -0.16823 -0.17080 0.39265 D70 2.79974 -0.00316 0.00000 -0.20898 -0.20975 2.58999 D71 2.84317 -0.00246 0.00000 0.06548 0.05815 2.90132 D72 0.85560 -0.00387 0.00000 -0.00438 -0.00524 0.85036 D73 -1.36441 -0.00309 0.00000 0.05708 0.05088 -1.31353 D74 -2.09334 0.00142 0.00000 0.16486 0.16674 -1.92659 D75 2.01359 0.00034 0.00000 0.15475 0.15564 2.16922 D76 0.02050 -0.00080 0.00000 0.14273 0.14589 0.16639 D77 1.40921 0.00170 0.00000 -0.09458 -0.09467 1.31454 D78 -2.60879 0.00102 0.00000 -0.09931 -0.09849 -2.70728 D79 -0.58712 0.00177 0.00000 -0.09024 -0.09073 -0.67785 Item Value Threshold Converged? Maximum Force 0.010226 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.592847 0.001800 NO RMS Displacement 0.131530 0.001200 NO Predicted change in Energy=-2.576510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393364 1.076461 -0.243190 2 6 0 2.270292 1.168891 -1.762930 3 6 0 2.460837 -1.292727 -1.193893 4 6 0 2.605452 -0.263842 -0.002440 5 1 0 2.004855 1.807121 0.431544 6 1 0 2.237760 1.962908 -2.507561 7 1 0 2.237444 -2.234292 -0.682179 8 1 0 3.106431 -0.651936 0.869598 9 6 0 0.866654 0.381978 -1.758745 10 1 0 0.002129 0.935501 -2.115795 11 1 0 0.525822 0.156730 -0.711092 12 6 0 1.335305 -0.938554 -2.291516 13 1 0 1.850868 -0.675498 -3.255421 14 1 0 0.685703 -1.771633 -2.541734 15 6 0 3.660647 -1.075074 -2.171720 16 6 0 3.693483 0.472986 -2.084601 17 6 0 5.606048 -0.447749 -1.082278 18 1 0 3.452109 -1.549690 -3.153007 19 1 0 4.377041 1.095814 -2.674097 20 1 0 6.380381 -0.028186 -1.738669 21 1 0 5.958670 -0.840203 -0.123344 22 8 0 4.972866 -1.523798 -1.857194 23 8 0 4.533909 0.449334 -0.812839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527514 0.000000 3 C 2.553711 2.533707 0.000000 4 C 1.378171 2.294424 1.580847 0.000000 5 H 1.067740 2.300763 3.529733 2.199533 0.000000 6 H 2.436673 1.089035 3.517761 3.371831 2.952432 7 H 3.343368 3.570820 1.094669 2.116636 4.198511 8 H 2.175804 3.308284 2.255083 1.077983 2.729894 9 C 2.260543 1.609177 2.380149 2.554430 2.850246 10 H 3.040481 2.307282 3.443857 3.561178 3.355529 11 H 2.133671 2.274645 2.465421 2.236947 2.493381 12 C 3.061930 2.365361 1.611532 2.703402 3.924549 13 H 3.526642 2.409403 2.236723 3.364632 4.447564 14 H 4.038694 3.429889 2.279721 3.522341 4.836117 15 C 3.155050 2.671251 1.563030 2.545057 4.222047 16 C 2.333514 1.616549 2.330348 2.462138 3.310946 17 C 3.653577 3.768830 3.258650 3.194283 4.510508 18 H 4.060130 3.274095 2.210606 3.506609 5.119740 19 H 3.137620 2.296510 3.401172 3.482089 3.972182 20 H 4.399206 4.280937 4.154356 4.161744 5.217605 21 H 4.049614 4.508751 3.685877 3.404538 4.790498 22 O 4.002523 3.816199 2.608382 3.260713 5.014223 23 O 2.302112 2.558202 2.734521 2.210048 3.128608 6 7 8 9 10 6 H 0.000000 7 H 4.576954 0.000000 8 H 4.358578 2.380546 0.000000 9 C 2.222611 3.143712 3.604687 0.000000 10 H 2.491404 4.135152 4.590123 1.086866 0.000000 11 H 3.069253 2.940658 3.132422 1.124490 1.689358 12 C 3.046241 2.254497 3.634788 1.499094 2.306582 13 H 2.769507 3.033291 4.311934 2.080138 2.704054 14 H 4.044360 2.465745 4.330223 2.298664 2.824407 15 C 3.371458 2.363901 3.120227 3.178041 4.174961 16 C 2.125533 3.378786 3.215178 2.847004 3.720348 17 C 4.380418 3.833967 3.177986 4.858797 5.863911 18 H 3.772213 2.837091 4.136038 3.515663 4.376569 19 H 2.314327 4.431165 4.150525 3.697330 4.413305 20 H 4.660146 4.811133 4.232123 5.528999 6.461658 21 H 5.233267 4.012892 3.025994 5.486063 6.527126 22 O 4.478940 3.060718 3.417472 4.527986 5.551870 23 O 3.230370 3.534497 2.465985 3.787880 4.740368 11 12 13 14 15 11 H 0.000000 12 C 2.086300 0.000000 13 H 2.986965 1.124329 0.000000 14 H 2.663718 1.085639 1.751705 0.000000 15 C 3.671226 2.332424 2.146944 3.077726 0.000000 16 C 3.467077 2.756132 2.466793 3.780744 1.550858 17 C 5.129510 4.465690 4.344628 5.300233 2.316248 18 H 4.175880 2.365695 1.827204 2.841816 1.109807 19 H 4.423478 3.679291 3.139592 4.676082 2.340590 20 H 5.946930 5.156278 4.820378 6.009483 2.946263 21 H 5.554742 5.107460 5.168275 5.875402 3.087381 22 O 4.890187 3.709851 3.524418 4.348538 1.422041 23 O 4.020041 3.787319 3.798706 4.767647 2.221028 16 17 18 19 20 16 C 0.000000 17 C 2.347405 0.000000 18 H 2.300212 3.184595 0.000000 19 H 1.096664 2.535140 2.843158 0.000000 20 H 2.755044 1.098396 3.590279 2.480277 0.000000 21 H 3.271401 1.094494 3.995632 3.571561 1.856471 22 O 2.382369 1.469454 1.998125 2.807972 2.057183 23 O 1.524550 1.423671 3.262327 1.976569 2.120058 21 22 23 21 H 0.000000 22 O 2.108399 0.000000 23 O 2.041630 2.275217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956772 -1.571988 0.381060 2 6 0 1.165738 -0.767273 -0.900371 3 6 0 0.426594 0.875459 0.881417 4 6 0 0.451751 -0.654827 1.277233 5 1 0 1.461710 -2.487234 0.598843 6 1 0 1.401432 -0.983674 -1.941340 7 1 0 0.419589 1.382088 1.851766 8 1 0 -0.159848 -0.910357 2.127349 9 6 0 2.366529 0.080363 -0.245341 10 1 0 3.344880 -0.034790 -0.704521 11 1 0 2.603210 -0.279063 0.793540 12 6 0 1.650570 1.380856 -0.037000 13 1 0 1.247693 1.635749 -1.055252 14 1 0 2.117304 2.295803 0.314630 15 6 0 -0.653015 1.071382 -0.231743 16 6 0 -0.357368 -0.236903 -1.010296 17 6 0 -2.466317 -0.348588 0.014482 18 1 0 -0.506613 2.043321 -0.747081 19 1 0 -0.864106 -0.510981 -1.943446 20 1 0 -3.102133 -0.433870 -0.877112 21 1 0 -2.938044 -0.627344 0.961944 22 8 0 -2.043807 1.057928 0.064423 23 8 0 -1.240268 -1.065496 -0.083919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2582786 1.1876416 1.0112342 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.1951207626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.016152 0.001175 0.005096 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.410910476776E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0011 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 -0.014998311 -0.020772870 -0.003670794 2 6 0.006672638 -0.006679248 0.016850562 3 6 0.000357772 0.003483103 0.004089412 4 6 0.005826909 0.005516743 -0.002847319 5 1 0.015379291 0.006174625 0.001769145 6 1 -0.004919295 0.015115922 0.016622361 7 1 0.008115329 -0.007627776 -0.010202155 8 1 -0.011970266 -0.002178034 0.005010749 9 6 0.002252443 0.000086628 -0.006947394 10 1 0.005953140 -0.000909618 -0.015196720 11 1 -0.010818185 0.008149871 -0.001906945 12 6 0.010663767 -0.003584028 0.007152775 13 1 -0.009645919 -0.011489377 -0.006995200 14 1 -0.006936556 0.002694642 0.008811325 15 6 -0.011379161 -0.004376231 -0.007527145 16 6 0.007350316 0.008797673 0.006125868 17 6 0.000431363 -0.004763685 -0.001053530 18 1 0.006339534 -0.000044432 -0.001213428 19 1 -0.011187497 -0.003311956 -0.016643362 20 1 0.000251445 0.000946639 0.001472955 21 1 -0.000843768 -0.000618592 0.000001720 22 8 0.001399995 0.000940418 0.012144161 23 8 0.011705015 0.014449584 -0.005847041 ------------------------------------------------------------------- Cartesian Forces: Max 0.020772870 RMS 0.008368730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009983529 RMS 0.003853360 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00553 0.00691 0.01177 0.01285 0.01496 Eigenvalues --- 0.01677 0.02253 0.02546 0.02727 0.03163 Eigenvalues --- 0.03278 0.03453 0.03660 0.03928 0.04003 Eigenvalues --- 0.04276 0.04487 0.04765 0.05113 0.05554 Eigenvalues --- 0.05727 0.06252 0.06857 0.07106 0.07432 Eigenvalues --- 0.07529 0.07843 0.08139 0.08339 0.08857 Eigenvalues --- 0.09021 0.09310 0.10054 0.10855 0.11177 Eigenvalues --- 0.13908 0.14922 0.18095 0.20154 0.21385 Eigenvalues --- 0.22219 0.23284 0.24109 0.24608 0.25063 Eigenvalues --- 0.25133 0.25324 0.25614 0.25728 0.26374 Eigenvalues --- 0.26764 0.27254 0.27923 0.29206 0.29788 Eigenvalues --- 0.30106 0.30830 0.32196 0.33858 0.34091 Eigenvalues --- 0.42085 0.48125 0.63689 Eigenvectors required to have negative eigenvalues: D24 D27 D63 D21 D60 1 -0.29319 -0.28231 0.26279 -0.24384 0.23911 D66 D25 D28 D70 D68 1 0.23584 -0.21040 -0.19953 -0.17957 -0.17333 RFO step: Lambda0=2.322527200D-02 Lambda=-3.59785186D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12741090 RMS(Int)= 0.01858562 Iteration 2 RMS(Cart)= 0.01864607 RMS(Int)= 0.00242651 Iteration 3 RMS(Cart)= 0.00030778 RMS(Int)= 0.00240728 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00240728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88658 -0.00184 0.00000 -0.01373 -0.01200 2.87459 R2 2.60437 -0.00345 0.00000 -0.00758 -0.00545 2.59891 R3 2.01774 -0.00025 0.00000 0.00100 0.00100 2.01873 R4 2.05798 -0.00020 0.00000 -0.00123 -0.00123 2.05675 R5 3.04090 0.00355 0.00000 0.00932 0.00917 3.05007 R6 3.05483 0.00292 0.00000 -0.01458 -0.01449 3.04035 R7 2.98737 0.00166 0.00000 0.00783 0.00801 2.99537 R8 2.06862 0.00014 0.00000 -0.00115 -0.00115 2.06748 R9 3.04535 0.00237 0.00000 -0.03323 -0.03488 3.01047 R10 2.95370 0.00095 0.00000 0.04320 0.04268 2.99638 R11 2.03709 -0.00073 0.00000 -0.00025 -0.00025 2.03685 R12 2.05388 -0.00021 0.00000 0.00283 0.00283 2.05671 R13 2.12498 -0.00013 0.00000 -0.00285 -0.00285 2.12213 R14 2.83288 0.00498 0.00000 0.01442 0.01519 2.84807 R15 2.12467 -0.00111 0.00000 -0.00819 -0.00819 2.11648 R16 2.05156 0.00005 0.00000 0.00430 0.00430 2.05586 R17 2.93070 0.00998 0.00000 0.00036 -0.00476 2.92594 R18 2.09723 -0.00010 0.00000 -0.00367 -0.00367 2.09356 R19 2.68727 0.00467 0.00000 0.00072 0.00023 2.68750 R20 2.07239 0.00009 0.00000 -0.00350 -0.00350 2.06889 R21 2.88098 0.00204 0.00000 0.07185 0.07146 2.95245 R22 2.07567 -0.00034 0.00000 -0.00278 -0.00278 2.07289 R23 2.06829 -0.00005 0.00000 0.00105 0.00105 2.06935 R24 2.77687 0.00064 0.00000 -0.00024 0.00205 2.77891 R25 2.69035 0.00156 0.00000 0.00002 0.00173 2.69207 A1 1.81836 0.00195 0.00000 0.00333 0.00284 1.82120 A2 2.16276 -0.00030 0.00000 0.01278 0.01284 2.17559 A3 2.22825 -0.00023 0.00000 -0.00276 -0.00293 2.22533 A4 2.38445 -0.00232 0.00000 0.02412 0.02460 2.40905 A5 1.60891 0.00311 0.00000 0.00392 0.00293 1.61183 A6 1.67196 -0.00096 0.00000 -0.01985 -0.01920 1.65276 A7 1.90950 -0.00058 0.00000 -0.02934 -0.02769 1.88181 A8 1.77635 0.00157 0.00000 0.02038 0.02123 1.79758 A9 2.16270 -0.00167 0.00000 0.00515 0.00117 2.16386 A10 1.79894 0.00239 0.00000 0.01092 0.01311 1.81205 A11 2.01993 -0.00045 0.00000 -0.03699 -0.03928 1.98066 A12 1.88667 -0.00162 0.00000 0.03455 0.03194 1.91861 A13 1.94432 -0.00076 0.00000 0.04014 0.04180 1.98612 A14 2.17592 -0.00130 0.00000 -0.06718 -0.06621 2.10972 A15 1.65030 0.00140 0.00000 0.01124 0.01236 1.66266 A16 2.07970 0.00297 0.00000 0.02490 0.02059 2.10029 A17 2.16876 -0.00109 0.00000 -0.00194 -0.00330 2.16546 A18 2.00192 -0.00120 0.00000 0.00615 0.00510 2.00701 A19 2.03077 -0.00151 0.00000 -0.04445 -0.04078 1.98999 A20 1.94417 -0.00095 0.00000 -0.01559 -0.01774 1.92644 A21 1.72860 0.00491 0.00000 0.09106 0.08780 1.81640 A22 1.73857 0.00063 0.00000 0.01874 0.01758 1.75615 A23 2.19019 -0.00186 0.00000 -0.04572 -0.04410 2.14609 A24 1.82287 -0.00175 0.00000 -0.00784 -0.00715 1.81572 A25 1.74150 0.00059 0.00000 0.02493 0.01780 1.75930 A26 1.89134 0.00087 0.00000 0.01152 0.01007 1.90141 A27 1.98914 -0.00097 0.00000 -0.00562 -0.00213 1.98701 A28 1.81516 0.00147 0.00000 0.01706 0.01932 1.83448 A29 1.83001 -0.00009 0.00000 0.01139 0.01108 1.84109 A30 1.69120 0.00132 0.00000 0.01055 0.00662 1.69781 A31 1.92768 -0.00043 0.00000 -0.02106 -0.01974 1.90795 A32 2.12472 -0.00156 0.00000 -0.03105 -0.02786 2.09686 A33 2.07206 0.00100 0.00000 0.00894 0.01063 2.08269 A34 1.85774 -0.00261 0.00000 -0.01280 -0.01570 1.84204 A35 1.80700 0.00206 0.00000 0.04125 0.04156 1.84856 A36 2.00672 -0.00121 0.00000 -0.03571 -0.04031 1.96641 A37 1.99460 0.00077 0.00000 0.01193 0.01133 2.00593 A38 1.90288 0.00039 0.00000 0.03311 0.03478 1.93766 A39 2.15305 -0.00082 0.00000 0.08909 0.08655 2.23960 A40 1.61386 0.00169 0.00000 -0.03648 -0.03758 1.57628 A41 1.68465 0.00019 0.00000 -0.10610 -0.10144 1.58322 A42 2.01908 0.00004 0.00000 0.00151 0.00142 2.02050 A43 1.84247 0.00039 0.00000 -0.00476 -0.00309 1.83938 A44 1.98592 -0.00099 0.00000 -0.00730 -0.00441 1.98151 A45 1.91589 -0.00004 0.00000 0.00878 0.00961 1.92550 A46 1.87838 -0.00030 0.00000 -0.00657 -0.00720 1.87118 A47 1.80979 0.00105 0.00000 0.01035 0.00502 1.81481 A48 1.85791 0.00279 0.00000 0.00118 -0.00885 1.84906 A49 1.84112 0.00198 0.00000 0.02461 0.02032 1.86144 A50 3.73064 -0.00038 0.00000 0.01932 0.01568 3.74631 A51 2.36105 -0.00200 0.00000 -0.05061 -0.05118 2.30986 D1 -2.96041 -0.00148 0.00000 -0.05783 -0.05818 -3.01859 D2 1.19991 -0.00286 0.00000 -0.03224 -0.03390 1.16601 D3 -0.97142 -0.00152 0.00000 -0.03574 -0.03336 -1.00478 D4 0.55888 -0.00494 0.00000 -0.08907 -0.08969 0.46919 D5 -1.56398 -0.00632 0.00000 -0.06349 -0.06542 -1.62940 D6 2.54787 -0.00498 0.00000 -0.06698 -0.06487 2.48300 D7 -0.14937 0.00093 0.00000 0.04005 0.04052 -0.10885 D8 2.70497 0.00373 0.00000 0.16597 0.16523 2.87021 D9 2.59524 0.00458 0.00000 0.07756 0.07796 2.67321 D10 -0.83359 0.00738 0.00000 0.20348 0.20267 -0.63092 D11 2.03994 0.00620 0.00000 0.09706 0.09743 2.13736 D12 0.06391 0.00702 0.00000 0.11237 0.11206 0.17596 D13 -1.84699 0.00695 0.00000 0.08296 0.08412 -1.76286 D14 -0.43286 0.00731 0.00000 0.08118 0.08076 -0.35211 D15 -2.40889 0.00813 0.00000 0.09649 0.09539 -2.31350 D16 1.96340 0.00805 0.00000 0.06708 0.06745 2.03085 D17 -2.52450 0.00693 0.00000 0.07638 0.07630 -2.44820 D18 1.78266 0.00776 0.00000 0.09170 0.09093 1.87359 D19 -0.12823 0.00768 0.00000 0.06228 0.06300 -0.06524 D20 1.52038 -0.00332 0.00000 0.10159 0.09988 1.62025 D21 -2.12521 -0.00583 0.00000 0.24583 0.24172 -1.88348 D22 -0.26288 -0.00500 0.00000 0.14305 0.14471 -0.11817 D23 -2.31722 -0.00566 0.00000 0.12756 0.12704 -2.19018 D24 0.32038 -0.00817 0.00000 0.27180 0.26888 0.58926 D25 2.18271 -0.00734 0.00000 0.16902 0.17187 2.35458 D26 -0.16506 -0.00614 0.00000 0.10955 0.10932 -0.05575 D27 2.47254 -0.00866 0.00000 0.25379 0.25116 2.72370 D28 -1.94832 -0.00783 0.00000 0.15101 0.15415 -1.79417 D29 -2.72115 -0.00223 0.00000 -0.17928 -0.18052 -2.90167 D30 0.68113 -0.00471 0.00000 -0.29187 -0.29277 0.38836 D31 -0.59439 -0.00174 0.00000 -0.14255 -0.14217 -0.73656 D32 2.80788 -0.00422 0.00000 -0.25514 -0.25441 2.55347 D33 1.22937 -0.00122 0.00000 -0.12601 -0.12806 1.10131 D34 -1.65154 -0.00369 0.00000 -0.23861 -0.24030 -1.89185 D35 0.05606 0.00340 0.00000 0.17801 0.17561 0.23167 D36 1.94828 0.00551 0.00000 0.21018 0.20750 2.15578 D37 -2.30499 0.00540 0.00000 0.22862 0.22679 -2.07819 D38 2.10323 0.00565 0.00000 0.19665 0.19566 2.29889 D39 -2.28773 0.00775 0.00000 0.22882 0.22755 -2.06018 D40 -0.25781 0.00765 0.00000 0.24727 0.24684 -0.01097 D41 -1.90923 0.00461 0.00000 0.14277 0.14411 -1.76512 D42 -0.01702 0.00672 0.00000 0.17494 0.17601 0.15899 D43 2.01290 0.00661 0.00000 0.19338 0.19530 2.20820 D44 -0.68419 0.00133 0.00000 0.14959 0.15081 -0.53339 D45 -2.85143 -0.00034 0.00000 0.14219 0.14313 -2.70829 D46 1.30910 -0.00160 0.00000 0.12863 0.12513 1.43423 D47 -2.79643 0.00051 0.00000 0.15260 0.15368 -2.64275 D48 1.31952 -0.00115 0.00000 0.14520 0.14601 1.46553 D49 -0.80314 -0.00242 0.00000 0.13164 0.12800 -0.67514 D50 1.39214 0.00097 0.00000 0.12348 0.12221 1.51435 D51 -0.77510 -0.00069 0.00000 0.11608 0.11453 -0.66056 D52 -2.89776 -0.00195 0.00000 0.10252 0.09653 -2.80123 D53 0.99898 -0.00572 0.00000 -0.12990 -0.13431 0.86467 D54 -0.95351 -0.00728 0.00000 -0.15552 -0.15739 -1.11091 D55 -2.98521 -0.00417 0.00000 -0.13517 -0.13814 -3.12335 D56 1.34548 -0.00572 0.00000 -0.16079 -0.16122 1.18426 D57 -1.00789 -0.00595 0.00000 -0.14347 -0.14567 -1.15357 D58 -2.96039 -0.00750 0.00000 -0.16908 -0.16875 -3.12914 D59 -0.49696 0.00211 0.00000 -0.14612 -0.14546 -0.64243 D60 -3.08344 0.00439 0.00000 -0.27528 -0.27869 2.92106 D61 1.46368 0.00314 0.00000 -0.13627 -0.13358 1.33010 D62 1.56037 0.00291 0.00000 -0.16073 -0.16045 1.39992 D63 -1.02610 0.00519 0.00000 -0.28989 -0.29368 -1.31978 D64 -2.76217 0.00394 0.00000 -0.15088 -0.14857 -2.91074 D65 -2.69653 0.00418 0.00000 -0.11195 -0.11220 -2.80873 D66 1.00018 0.00646 0.00000 -0.24111 -0.24543 0.75475 D67 -0.73589 0.00522 0.00000 -0.10210 -0.10032 -0.83621 D68 -1.51420 -0.00236 0.00000 0.21387 0.21665 -1.29755 D69 0.39265 -0.00347 0.00000 0.20136 0.19949 0.59214 D70 2.58999 -0.00254 0.00000 0.22742 0.22645 2.81644 D71 2.90132 -0.00435 0.00000 -0.06218 -0.06962 2.83170 D72 0.85036 -0.00382 0.00000 -0.01609 -0.01736 0.83300 D73 -1.31353 -0.00330 0.00000 -0.08671 -0.09322 -1.40676 D74 -1.92659 0.00008 0.00000 -0.18773 -0.18534 -2.11193 D75 2.16922 -0.00019 0.00000 -0.19176 -0.19085 1.97837 D76 0.16639 -0.00037 0.00000 -0.19329 -0.18937 -0.02297 D77 1.31454 0.00283 0.00000 0.12442 0.12384 1.43838 D78 -2.70728 0.00187 0.00000 0.11529 0.11643 -2.59085 D79 -0.67785 0.00220 0.00000 0.12734 0.12659 -0.55125 Item Value Threshold Converged? Maximum Force 0.009984 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.578285 0.001800 NO RMS Displacement 0.133504 0.001200 NO Predicted change in Energy=-5.527208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402505 1.121504 -0.285735 2 6 0 2.268383 1.203744 -1.798742 3 6 0 2.547586 -1.271919 -1.211231 4 6 0 2.628795 -0.211784 -0.035642 5 1 0 2.040553 1.858991 0.397124 6 1 0 2.178619 1.973970 -2.562469 7 1 0 2.515985 -2.234959 -0.693037 8 1 0 3.006019 -0.595438 0.898316 9 6 0 0.895748 0.354697 -1.789789 10 1 0 0.051561 0.872593 -2.241089 11 1 0 0.522036 0.226644 -0.738583 12 6 0 1.320259 -1.032525 -2.198266 13 1 0 1.709626 -0.922992 -3.242673 14 1 0 0.617622 -1.862259 -2.235719 15 6 0 3.665927 -0.966180 -2.292903 16 6 0 3.716740 0.568504 -2.094095 17 6 0 5.573209 -0.542060 -1.061498 18 1 0 3.350248 -1.376331 -3.272436 19 1 0 4.464224 1.276789 -2.465859 20 1 0 6.447992 -0.076469 -1.531849 21 1 0 5.770322 -1.108046 -0.145015 22 8 0 4.998195 -1.420898 -2.090808 23 8 0 4.525915 0.378964 -0.771105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521165 0.000000 3 C 2.570227 2.559694 0.000000 4 C 1.375285 2.289572 1.585084 0.000000 5 H 1.068267 2.302843 3.556190 2.195774 0.000000 6 H 2.441381 1.088386 3.535219 3.371207 2.965042 7 H 3.382989 3.620576 1.094061 2.130289 4.263205 8 H 2.171197 3.324949 2.262295 1.077853 2.684686 9 C 2.262850 1.614029 2.389389 2.530096 2.890687 10 H 3.067948 2.284652 3.448142 3.561181 3.448078 11 H 2.131199 2.264596 2.563580 2.263797 2.502056 12 C 3.077153 2.461597 1.593073 2.657598 3.951676 13 H 3.661082 2.630618 2.225013 3.411119 4.593154 14 H 3.986362 3.509464 2.263369 3.407231 4.775385 15 C 3.159648 2.627906 1.585615 2.596147 4.226071 16 C 2.302865 1.608882 2.352345 2.455545 3.268201 17 C 3.663689 3.809624 3.116009 3.135449 4.513567 18 H 4.007216 3.162118 2.214437 3.514755 5.064413 19 H 3.004620 2.296105 3.426880 3.389780 3.796027 20 H 4.399307 4.379418 4.092073 4.104048 5.185794 21 H 4.041397 4.510295 3.398485 3.268706 4.796708 22 O 4.057056 3.798147 2.607937 3.361506 5.069037 23 O 2.301265 2.613953 2.613984 2.118715 3.119658 6 7 8 9 10 6 H 0.000000 7 H 4.617756 0.000000 8 H 4.389018 2.336786 0.000000 9 C 2.205638 3.245666 3.547099 0.000000 10 H 2.416752 4.257550 4.554098 1.088366 0.000000 11 H 3.020592 3.168185 3.086330 1.122984 1.701800 12 C 3.147767 2.267449 3.552697 1.507132 2.289302 13 H 3.012477 2.978610 4.351519 2.098989 2.641302 14 H 4.154531 2.474380 4.139016 2.278398 2.792825 15 C 3.305939 2.343446 3.279757 3.109940 4.055541 16 C 2.135539 3.356215 3.288527 2.845402 3.680709 17 C 4.484034 3.514014 3.230199 4.818011 5.820763 18 H 3.619569 2.843684 4.257166 3.349518 4.123429 19 H 2.391524 4.389864 4.116949 3.747179 4.436834 20 H 4.847064 4.563262 4.245257 5.574931 6.505234 21 H 5.314437 3.487259 2.998779 5.348493 6.404740 22 O 4.438198 2.962740 3.685786 4.480338 5.454528 23 O 3.356014 3.298258 2.458965 3.770467 4.735438 11 12 13 14 15 11 H 0.000000 12 C 2.086466 0.000000 13 H 3.000416 1.119995 0.000000 14 H 2.571783 1.087915 1.757456 0.000000 15 C 3.704428 2.348514 2.175096 3.177796 0.000000 16 C 3.487179 2.883968 2.751781 3.941218 1.548341 17 C 5.119525 4.429491 4.453079 5.261138 2.309537 18 H 4.121738 2.322261 1.702364 2.962795 1.107864 19 H 4.430253 3.910122 3.609749 4.970205 2.387069 20 H 5.986493 5.258498 5.108389 6.138216 3.018390 21 H 5.447773 4.901491 5.110674 5.611613 3.010321 22 O 4.957712 3.699946 3.519857 4.405136 1.422164 23 O 4.006907 3.782238 3.966765 4.737397 2.205643 16 17 18 19 20 16 C 0.000000 17 C 2.397099 0.000000 18 H 2.303299 3.244351 0.000000 19 H 1.094810 2.551527 2.988403 0.000000 20 H 2.862140 1.096927 3.783557 2.576629 0.000000 21 H 3.290430 1.095051 3.963522 3.574863 1.856528 22 O 2.366402 1.470537 2.028290 2.775483 2.054711 23 O 1.562367 1.424584 3.274128 1.918877 2.116726 21 22 23 21 H 0.000000 22 O 2.116641 0.000000 23 O 2.037581 2.281265 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989549 -1.584902 0.303055 2 6 0 1.181441 -0.742924 -0.949220 3 6 0 0.351397 0.835372 0.887092 4 6 0 0.470355 -0.708294 1.226854 5 1 0 1.484305 -2.512427 0.493075 6 1 0 1.459058 -0.893400 -1.990791 7 1 0 0.157022 1.302327 1.857216 8 1 0 -0.008033 -1.010901 2.144100 9 6 0 2.334549 0.147363 -0.254367 10 1 0 3.284007 0.135883 -0.786287 11 1 0 2.641150 -0.306148 0.726151 12 6 0 1.628980 1.420472 0.136546 13 1 0 1.302867 1.882199 -0.830330 14 1 0 2.134102 2.214768 0.681986 15 6 0 -0.641833 1.045708 -0.330868 16 6 0 -0.361709 -0.298315 -1.046754 17 6 0 -2.444629 -0.319093 0.139458 18 1 0 -0.395638 1.995850 -0.844659 19 1 0 -0.925458 -0.763760 -1.861712 20 1 0 -3.182772 -0.554463 -0.637070 21 1 0 -2.786678 -0.437607 1.172943 22 8 0 -2.046471 1.074339 -0.110133 23 8 0 -1.230094 -1.052419 0.010710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2291867 1.1950826 1.0155614 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.0280507752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004469 0.000834 -0.004880 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.362582524564E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0010 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 -0.015585585 -0.015709765 -0.001719039 2 6 0.006892776 -0.016422908 0.011305717 3 6 0.000577140 0.008004713 0.001411328 4 6 0.004733502 -0.002072155 0.002109385 5 1 0.013384188 0.005225670 0.000570348 6 1 -0.003282335 0.015852235 0.016526935 7 1 0.005185221 -0.005850755 -0.010405274 8 1 -0.008254875 -0.001543518 0.002392951 9 6 0.001174754 0.001983291 -0.007269461 10 1 0.004939978 -0.002591207 -0.012966676 11 1 -0.009880396 0.007789225 -0.002475365 12 6 0.010496598 0.001687883 0.006031228 13 1 -0.006941696 -0.009383338 -0.003349868 14 1 -0.004960525 0.003568893 0.007101843 15 6 -0.009242177 0.003174838 -0.000798359 16 6 0.004606841 -0.001459208 0.014215944 17 6 -0.000048692 -0.001785424 -0.005233213 18 1 0.009957282 0.000251577 -0.002464074 19 1 -0.010795785 -0.001657626 -0.025566305 20 1 0.000122717 0.000461657 0.000984628 21 1 -0.000359374 -0.000789473 -0.000575359 22 8 -0.001423111 -0.002334825 0.012492561 23 8 0.008703555 0.013600223 -0.002319872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025566305 RMS 0.008068218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010401701 RMS 0.003369753 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00527 0.00633 0.00722 0.01253 0.01502 Eigenvalues --- 0.01683 0.02244 0.02545 0.02736 0.03135 Eigenvalues --- 0.03277 0.03467 0.03672 0.03936 0.03973 Eigenvalues --- 0.04285 0.04525 0.04735 0.05065 0.05569 Eigenvalues --- 0.05729 0.06233 0.06851 0.07079 0.07490 Eigenvalues --- 0.07734 0.07968 0.08182 0.08552 0.08864 Eigenvalues --- 0.09031 0.09604 0.10222 0.11108 0.11461 Eigenvalues --- 0.13905 0.15209 0.18025 0.20249 0.21768 Eigenvalues --- 0.22269 0.23388 0.24156 0.24795 0.25066 Eigenvalues --- 0.25132 0.25312 0.25629 0.25781 0.26505 Eigenvalues --- 0.26751 0.27278 0.28112 0.29578 0.29829 Eigenvalues --- 0.30089 0.31155 0.32325 0.33901 0.34013 Eigenvalues --- 0.42149 0.48104 0.63825 Eigenvectors required to have negative eigenvalues: D10 D24 D27 D63 D66 1 0.27660 0.21665 0.21289 -0.20314 -0.20281 D30 D34 D21 D32 D60 1 -0.20243 -0.18356 0.18318 -0.17915 -0.17872 RFO step: Lambda0=2.045720509D-02 Lambda=-3.43027518D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09185465 RMS(Int)= 0.04452802 Iteration 2 RMS(Cart)= 0.02752567 RMS(Int)= 0.00729918 Iteration 3 RMS(Cart)= 0.00398838 RMS(Int)= 0.00250796 Iteration 4 RMS(Cart)= 0.00004584 RMS(Int)= 0.00250747 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00250747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87459 0.00057 0.00000 0.00488 0.00747 2.88206 R2 2.59891 -0.00064 0.00000 -0.00690 -0.00395 2.59497 R3 2.01873 -0.00056 0.00000 -0.00814 -0.00814 2.01059 R4 2.05675 -0.00011 0.00000 0.00279 0.00279 2.05954 R5 3.05007 -0.00071 0.00000 -0.01158 -0.01063 3.03944 R6 3.04035 -0.00003 0.00000 -0.02835 -0.02977 3.01058 R7 2.99537 -0.00098 0.00000 -0.00187 -0.00211 2.99327 R8 2.06748 0.00007 0.00000 -0.00141 -0.00141 2.06606 R9 3.01047 0.00109 0.00000 -0.00279 -0.00423 3.00624 R10 2.99638 -0.00070 0.00000 0.02849 0.02759 3.02396 R11 2.03685 -0.00027 0.00000 -0.00534 -0.00534 2.03151 R12 2.05671 0.00031 0.00000 0.00376 0.00376 2.06047 R13 2.12213 0.00008 0.00000 -0.00160 -0.00160 2.12053 R14 2.84807 0.00111 0.00000 0.01021 0.01036 2.85843 R15 2.11648 -0.00021 0.00000 -0.00002 -0.00002 2.11646 R16 2.05586 0.00024 0.00000 0.00174 0.00174 2.05761 R17 2.92594 0.00088 0.00000 -0.03515 -0.03848 2.88746 R18 2.09356 -0.00075 0.00000 -0.00017 -0.00017 2.09339 R19 2.68750 0.00071 0.00000 -0.01038 -0.01095 2.67655 R20 2.06889 0.00024 0.00000 0.00158 0.00158 2.07047 R21 2.95245 0.00047 0.00000 0.03943 0.03940 2.99185 R22 2.07289 -0.00013 0.00000 -0.00317 -0.00317 2.06972 R23 2.06935 -0.00014 0.00000 0.00166 0.00166 2.07100 R24 2.77891 -0.00181 0.00000 -0.01439 -0.01366 2.76525 R25 2.69207 0.00178 0.00000 0.02347 0.02449 2.71656 A1 1.82120 0.00109 0.00000 0.00479 0.00101 1.82220 A2 2.17559 -0.00064 0.00000 0.03067 0.01545 2.19105 A3 2.22533 0.00081 0.00000 0.05473 0.04020 2.26553 A4 2.40905 -0.00295 0.00000 -0.01036 -0.01115 2.39789 A5 1.61183 0.00238 0.00000 0.01741 0.01795 1.62979 A6 1.65276 0.00022 0.00000 -0.02705 -0.02664 1.62612 A7 1.88181 -0.00102 0.00000 -0.03778 -0.03823 1.84358 A8 1.79758 0.00042 0.00000 0.01563 0.01593 1.81351 A9 2.16386 0.00113 0.00000 0.06224 0.06112 2.22498 A10 1.81205 0.00129 0.00000 0.02845 0.02954 1.84159 A11 1.98066 -0.00021 0.00000 -0.04013 -0.04162 1.93903 A12 1.91861 0.00028 0.00000 0.02836 0.02849 1.94711 A13 1.98612 -0.00033 0.00000 0.03521 0.03647 2.02259 A14 2.10972 -0.00182 0.00000 -0.07488 -0.07493 2.03478 A15 1.66266 0.00065 0.00000 0.01656 0.01703 1.67969 A16 2.10029 -0.00061 0.00000 -0.01359 -0.01619 2.08410 A17 2.16546 0.00066 0.00000 0.02298 0.01415 2.17961 A18 2.00701 0.00006 0.00000 0.01951 0.01089 2.01790 A19 1.98999 0.00065 0.00000 0.00934 0.01032 2.00031 A20 1.92644 0.00038 0.00000 0.00206 0.00161 1.92805 A21 1.81640 -0.00030 0.00000 0.00036 -0.00068 1.81572 A22 1.75615 -0.00043 0.00000 -0.02029 -0.02042 1.73573 A23 2.14609 -0.00073 0.00000 -0.00731 -0.00726 2.13883 A24 1.81572 0.00056 0.00000 0.01690 0.01745 1.83317 A25 1.75930 0.00212 0.00000 0.02531 0.02234 1.78164 A26 1.90141 -0.00028 0.00000 -0.00989 -0.01031 1.89110 A27 1.98701 -0.00108 0.00000 0.00126 0.00271 1.98972 A28 1.83448 0.00119 0.00000 0.01665 0.01732 1.85181 A29 1.84109 0.00055 0.00000 0.00220 0.00206 1.84316 A30 1.69781 0.00118 0.00000 0.01443 0.01222 1.71003 A31 1.90795 0.00024 0.00000 -0.01946 -0.02001 1.88794 A32 2.09686 -0.00066 0.00000 0.03286 0.03539 2.13225 A33 2.08269 -0.00087 0.00000 -0.02016 -0.01807 2.06462 A34 1.84204 -0.00007 0.00000 -0.01708 -0.01995 1.82209 A35 1.84856 0.00009 0.00000 0.00958 0.01015 1.85871 A36 1.96641 -0.00039 0.00000 -0.05160 -0.05265 1.91377 A37 2.00593 0.00085 0.00000 0.03964 0.04115 2.04708 A38 1.93766 -0.00005 0.00000 0.04171 0.04292 1.98058 A39 2.23960 -0.00204 0.00000 0.02168 0.02140 2.26100 A40 1.57628 0.00224 0.00000 -0.00279 -0.00378 1.57250 A41 1.58322 0.00123 0.00000 -0.05280 -0.05268 1.53054 A42 2.02050 0.00000 0.00000 0.00138 0.00124 2.02173 A43 1.83938 -0.00003 0.00000 0.00084 0.00205 1.84143 A44 1.98151 -0.00017 0.00000 -0.00256 -0.00064 1.98087 A45 1.92550 -0.00048 0.00000 0.00356 0.00483 1.93033 A46 1.87118 -0.00029 0.00000 -0.02005 -0.01978 1.85140 A47 1.81481 0.00108 0.00000 0.02010 0.01484 1.82965 A48 1.84906 0.00155 0.00000 -0.01965 -0.02834 1.82072 A49 1.86144 -0.00053 0.00000 -0.00109 -0.00683 1.85461 A50 3.74631 0.00104 0.00000 0.02657 0.02505 3.77136 A51 2.30986 -0.00198 0.00000 -0.02307 -0.02277 2.28709 D1 -3.01859 -0.00054 0.00000 -0.07433 -0.07540 -3.09399 D2 1.16601 0.00007 0.00000 -0.02764 -0.02880 1.13721 D3 -1.00478 -0.00139 0.00000 -0.08979 -0.08965 -1.09443 D4 0.46919 -0.00422 0.00000 -0.32993 -0.32893 0.14025 D5 -1.62940 -0.00361 0.00000 -0.28323 -0.28234 -1.91173 D6 2.48300 -0.00508 0.00000 -0.34539 -0.34318 2.13982 D7 -0.10885 0.00165 0.00000 0.10001 0.09964 -0.00921 D8 2.87021 0.00248 0.00000 0.32545 0.32530 -3.08768 D9 2.67321 0.00510 0.00000 0.35852 0.36102 3.03422 D10 -0.63092 0.00592 0.00000 0.58397 0.58668 -0.04424 D11 2.13736 0.00512 0.00000 0.04735 0.04655 2.18391 D12 0.17596 0.00503 0.00000 0.06577 0.06488 0.24085 D13 -1.76286 0.00438 0.00000 0.04541 0.04456 -1.71830 D14 -0.35211 0.00764 0.00000 0.06765 0.06722 -0.28489 D15 -2.31350 0.00755 0.00000 0.08607 0.08556 -2.22794 D16 2.03085 0.00690 0.00000 0.06571 0.06524 2.09609 D17 -2.44820 0.00716 0.00000 0.03439 0.03507 -2.41313 D18 1.87359 0.00708 0.00000 0.05281 0.05341 1.92700 D19 -0.06524 0.00643 0.00000 0.03245 0.03308 -0.03215 D20 1.62025 -0.00287 0.00000 0.07553 0.07456 1.69481 D21 -1.88348 -0.00718 0.00000 0.10369 0.10335 -1.78013 D22 -0.11817 -0.00531 0.00000 0.08219 0.08446 -0.03371 D23 -2.19018 -0.00586 0.00000 0.05778 0.05627 -2.13391 D24 0.58926 -0.01016 0.00000 0.08594 0.08507 0.67433 D25 2.35458 -0.00829 0.00000 0.06444 0.06617 2.42075 D26 -0.05575 -0.00610 0.00000 0.06337 0.06261 0.00687 D27 2.72370 -0.01040 0.00000 0.09152 0.09141 2.81511 D28 -1.79417 -0.00853 0.00000 0.07003 0.07251 -1.72166 D29 -2.90167 -0.00201 0.00000 -0.18667 -0.18624 -3.08791 D30 0.38836 -0.00282 0.00000 -0.39322 -0.39210 -0.00374 D31 -0.73656 -0.00165 0.00000 -0.14707 -0.14607 -0.88263 D32 2.55347 -0.00247 0.00000 -0.35362 -0.35192 2.20154 D33 1.10131 -0.00083 0.00000 -0.13151 -0.13173 0.96958 D34 -1.89185 -0.00164 0.00000 -0.33806 -0.33759 -2.22943 D35 0.23167 0.00285 0.00000 0.11611 0.11615 0.34782 D36 2.15578 0.00500 0.00000 0.14233 0.14164 2.29742 D37 -2.07819 0.00483 0.00000 0.13918 0.13892 -1.93927 D38 2.29889 0.00415 0.00000 0.14978 0.15018 2.44908 D39 -2.06018 0.00629 0.00000 0.17600 0.17567 -1.88451 D40 -0.01097 0.00613 0.00000 0.17285 0.17295 0.16198 D41 -1.76512 0.00225 0.00000 0.08744 0.08830 -1.67682 D42 0.15899 0.00440 0.00000 0.11365 0.11378 0.27277 D43 2.20820 0.00424 0.00000 0.11051 0.11107 2.31927 D44 -0.53339 -0.00188 0.00000 0.08054 0.08242 -0.45097 D45 -2.70829 -0.00160 0.00000 0.10366 0.10446 -2.60383 D46 1.43423 -0.00141 0.00000 0.08214 0.08056 1.51478 D47 -2.64275 -0.00253 0.00000 0.07315 0.07487 -2.56787 D48 1.46553 -0.00225 0.00000 0.09627 0.09692 1.56245 D49 -0.67514 -0.00207 0.00000 0.07475 0.07301 -0.60212 D50 1.51435 -0.00174 0.00000 0.05208 0.05281 1.56716 D51 -0.66056 -0.00145 0.00000 0.07520 0.07486 -0.58570 D52 -2.80123 -0.00127 0.00000 0.05368 0.05095 -2.75028 D53 0.86467 -0.00384 0.00000 -0.08005 -0.08134 0.78333 D54 -1.11091 -0.00472 0.00000 -0.08421 -0.08472 -1.19562 D55 -3.12335 -0.00385 0.00000 -0.07230 -0.07323 3.08661 D56 1.18426 -0.00473 0.00000 -0.07646 -0.07660 1.10766 D57 -1.15357 -0.00437 0.00000 -0.08920 -0.08990 -1.24346 D58 -3.12914 -0.00525 0.00000 -0.09336 -0.09327 3.06077 D59 -0.64243 0.00253 0.00000 -0.07937 -0.07768 -0.72011 D60 2.92106 0.00673 0.00000 -0.11331 -0.11290 2.80815 D61 1.33010 0.00343 0.00000 -0.04426 -0.04193 1.28817 D62 1.39992 0.00327 0.00000 -0.10183 -0.10134 1.29858 D63 -1.31978 0.00747 0.00000 -0.13577 -0.13656 -1.45634 D64 -2.91074 0.00417 0.00000 -0.06672 -0.06558 -2.97632 D65 -2.80873 0.00278 0.00000 -0.11553 -0.11451 -2.92324 D66 0.75475 0.00698 0.00000 -0.14947 -0.14973 0.60503 D67 -0.83621 0.00368 0.00000 -0.08042 -0.07875 -0.91496 D68 -1.29755 -0.00448 0.00000 0.15887 0.16037 -1.13718 D69 0.59214 -0.00337 0.00000 0.18087 0.17857 0.77070 D70 2.81644 -0.00439 0.00000 0.15265 0.15167 2.96811 D71 2.83170 -0.00273 0.00000 -0.10896 -0.11216 2.71954 D72 0.83300 -0.00325 0.00000 -0.05927 -0.06045 0.77255 D73 -1.40676 -0.00127 0.00000 -0.08001 -0.08227 -1.48903 D74 -2.11193 0.00068 0.00000 -0.20324 -0.20166 -2.31359 D75 1.97837 0.00099 0.00000 -0.20763 -0.20748 1.77089 D76 -0.02297 0.00097 0.00000 -0.19654 -0.19453 -0.21751 D77 1.43838 0.00220 0.00000 0.17511 0.17461 1.61298 D78 -2.59085 0.00183 0.00000 0.15869 0.15998 -2.43087 D79 -0.55125 0.00168 0.00000 0.16350 0.16366 -0.38759 Item Value Threshold Converged? Maximum Force 0.010402 0.000450 NO RMS Force 0.003370 0.000300 NO Maximum Displacement 0.557442 0.001800 NO RMS Displacement 0.106365 0.001200 NO Predicted change in Energy=-7.404374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411584 1.127738 -0.310235 2 6 0 2.253812 1.174319 -1.826456 3 6 0 2.610470 -1.255828 -1.210166 4 6 0 2.608241 -0.201661 -0.027928 5 1 0 2.291921 1.953728 0.349637 6 1 0 2.116103 1.934096 -2.595598 7 1 0 2.727218 -2.231836 -0.731507 8 1 0 2.711034 -0.611606 0.960537 9 6 0 0.887423 0.326077 -1.805720 10 1 0 0.045691 0.808858 -2.302994 11 1 0 0.477028 0.268579 -0.762905 12 6 0 1.326098 -1.084048 -2.133007 13 1 0 1.659869 -1.065294 -3.201937 14 1 0 0.616515 -1.906869 -2.062117 15 6 0 3.684310 -0.876481 -2.334286 16 6 0 3.728685 0.630411 -2.085254 17 6 0 5.557822 -0.588704 -1.077411 18 1 0 3.304227 -1.236372 -3.310593 19 1 0 4.490896 1.362904 -2.373225 20 1 0 6.509630 -0.149529 -1.394831 21 1 0 5.607651 -1.266312 -0.217513 22 8 0 5.037538 -1.286792 -2.253526 23 8 0 4.554302 0.389161 -0.756068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525120 0.000000 3 C 2.555546 2.532318 0.000000 4 C 1.373198 2.292083 1.583970 0.000000 5 H 1.063960 2.311777 3.582696 2.210954 0.000000 6 H 2.441395 1.089864 3.512753 3.375884 2.950543 7 H 3.400563 3.609005 1.093314 2.151927 4.344802 8 H 2.174821 3.341543 2.266514 1.075027 2.670167 9 C 2.280834 1.608404 2.413710 2.529875 3.044245 10 H 3.109699 2.288329 3.469192 3.572637 3.659608 11 H 2.164618 2.260192 2.659969 2.302908 2.715017 12 C 3.064764 2.460661 1.590835 2.617987 4.040349 13 H 3.706266 2.694547 2.215197 3.423391 4.704005 14 H 3.937030 3.497142 2.263964 3.318529 4.850542 15 C 3.119857 2.551470 1.600213 2.632983 4.141530 16 C 2.265564 1.593130 2.360949 2.486027 3.121562 17 C 3.665180 3.819136 3.024824 3.154560 4.377960 18 H 3.922751 3.019514 2.212119 3.511540 4.959716 19 H 2.938498 2.310642 3.427312 3.390085 3.549443 20 H 4.427385 4.477819 4.057271 4.134245 5.025528 21 H 3.994361 4.449002 3.157303 3.188399 4.656650 22 O 4.062262 3.740132 2.642010 3.468758 4.981550 23 O 2.309871 2.656023 2.586634 2.160189 2.964595 6 7 8 9 10 6 H 0.000000 7 H 4.604703 0.000000 8 H 4.413688 2.342738 0.000000 9 C 2.172392 3.328918 3.443397 0.000000 10 H 2.374527 4.348101 4.446617 1.090354 0.000000 11 H 2.969727 3.363988 2.955631 1.122138 1.688144 12 C 3.153933 2.290144 3.422172 1.512615 2.291600 13 H 3.093887 2.933101 4.317056 2.117075 2.631751 14 H 4.157690 2.516187 3.898866 2.263886 2.785505 15 C 3.229071 2.306927 3.445763 3.090000 4.010099 16 C 2.135525 3.320847 3.443118 2.871154 3.693738 17 C 4.529331 3.291177 3.501136 4.814549 5.817114 18 H 3.460451 2.824106 4.357150 3.247588 3.976968 19 H 2.452622 4.327581 4.263868 3.792372 4.480150 20 H 5.008634 4.368368 4.493396 5.657229 6.597406 21 H 5.299888 3.081123 3.194814 5.228638 6.292135 22 O 4.361871 2.923564 4.024761 4.474967 5.414123 23 O 3.422793 3.195069 2.710333 3.814676 4.785050 11 12 13 14 15 11 H 0.000000 12 C 2.104210 0.000000 13 H 3.021127 1.119985 0.000000 14 H 2.537712 1.088838 1.759553 0.000000 15 C 3.750608 2.375871 2.210618 3.247637 0.000000 16 C 3.528853 2.951962 2.898689 4.015462 1.527976 17 C 5.162200 4.389435 4.464839 5.208044 2.274334 18 H 4.092511 2.307143 1.656801 3.038430 1.107772 19 H 4.461145 4.007646 3.820684 5.079275 2.380535 20 H 6.080003 5.318575 5.255896 6.185655 3.064876 21 H 5.382995 4.694043 4.952997 5.359507 2.886509 22 O 5.043747 3.718927 3.515280 4.468398 1.416370 23 O 4.079063 3.806260 4.058997 4.741697 2.202160 16 17 18 19 20 16 C 0.000000 17 C 2.418208 0.000000 18 H 2.272994 3.238096 0.000000 19 H 1.095646 2.574149 3.007171 0.000000 20 H 2.969620 1.095249 3.889213 2.705549 0.000000 21 H 3.258301 1.095929 3.856657 3.578689 1.856569 22 O 2.327462 1.463307 2.030837 2.708143 2.048848 23 O 1.583218 1.437544 3.275766 1.888755 2.126385 21 22 23 21 H 0.000000 22 O 2.114426 0.000000 23 O 2.034743 2.298851 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987249 -1.584058 0.239124 2 6 0 1.166423 -0.682184 -0.977638 3 6 0 0.326292 0.794342 0.900310 4 6 0 0.526696 -0.743510 1.222507 5 1 0 1.262507 -2.610323 0.294117 6 1 0 1.460574 -0.792230 -2.021270 7 1 0 0.012504 1.252042 1.842320 8 1 0 0.334283 -1.034262 2.239425 9 6 0 2.336015 0.178619 -0.286237 10 1 0 3.262064 0.229299 -0.859593 11 1 0 2.716175 -0.342297 0.632088 12 6 0 1.628369 1.412875 0.227429 13 1 0 1.315832 1.991601 -0.679082 14 1 0 2.158934 2.122991 0.859730 15 6 0 -0.638984 1.010726 -0.357507 16 6 0 -0.384588 -0.326056 -1.052494 17 6 0 -2.430104 -0.259210 0.235575 18 1 0 -0.328446 1.939346 -0.875572 19 1 0 -0.982539 -0.842617 -1.811479 20 1 0 -3.272012 -0.557382 -0.398344 21 1 0 -2.622680 -0.254766 1.314443 22 8 0 -2.047589 1.076140 -0.224634 23 8 0 -1.255087 -1.064974 0.044234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2202868 1.1871562 1.0192623 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.7409075269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005887 -0.005206 0.000726 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.325221539551E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0009 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 -0.005933890 -0.015708053 -0.001453055 2 6 0.006082591 -0.000348881 0.016524376 3 6 -0.001702529 0.007778138 0.001042542 4 6 -0.005912901 -0.000768603 -0.000524946 5 1 0.003418452 0.000970111 0.000433203 6 1 -0.001220761 0.017038520 0.015651917 7 1 0.001194999 -0.004347959 -0.008744390 8 1 0.002238912 0.000255251 -0.000093455 9 6 0.005216560 -0.003029950 -0.005859179 10 1 0.006462073 -0.003394356 -0.013192253 11 1 -0.006261998 0.006639258 -0.002310320 12 6 0.010483798 -0.001053896 0.004572698 13 1 -0.006612602 -0.008160736 -0.001425204 14 1 -0.003601470 0.003007628 0.006503413 15 6 -0.015944242 0.001286103 -0.007373643 16 6 0.003788673 -0.003395800 0.016558894 17 6 0.000788150 0.003860294 -0.000798235 18 1 0.010015369 -0.001074957 -0.004296167 19 1 -0.011784676 0.001331225 -0.027875714 20 1 -0.000496055 0.001409482 0.000770821 21 1 0.000857737 -0.000961185 -0.000465786 22 8 -0.000967031 -0.008826190 0.017508108 23 8 0.009890842 0.007494557 -0.005153624 ------------------------------------------------------------------- Cartesian Forces: Max 0.027875714 RMS 0.007872208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010101970 RMS 0.003545426 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00423 0.00637 0.00993 0.01241 0.01519 Eigenvalues --- 0.01686 0.02251 0.02544 0.02752 0.03127 Eigenvalues --- 0.03282 0.03466 0.03674 0.03940 0.03966 Eigenvalues --- 0.04288 0.04531 0.04732 0.05073 0.05579 Eigenvalues --- 0.05730 0.06244 0.06836 0.07067 0.07521 Eigenvalues --- 0.07776 0.07999 0.08200 0.08851 0.09036 Eigenvalues --- 0.09543 0.09742 0.10237 0.11130 0.11525 Eigenvalues --- 0.13788 0.15425 0.18025 0.20295 0.22069 Eigenvalues --- 0.22444 0.23447 0.24166 0.24965 0.25082 Eigenvalues --- 0.25135 0.25306 0.25634 0.25816 0.26616 Eigenvalues --- 0.26790 0.27297 0.28215 0.29520 0.29877 Eigenvalues --- 0.30124 0.31438 0.32510 0.33785 0.34067 Eigenvalues --- 0.42217 0.48113 0.63953 Eigenvectors required to have negative eigenvalues: D63 D60 D24 D27 D66 1 0.22408 0.21728 -0.20794 -0.20376 0.18674 D21 D40 D37 D70 D68 1 -0.18128 -0.17026 -0.16568 -0.16066 -0.16045 RFO step: Lambda0=1.238023617D-02 Lambda=-3.65299041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.11008080 RMS(Int)= 0.01543815 Iteration 2 RMS(Cart)= 0.01490623 RMS(Int)= 0.00202287 Iteration 3 RMS(Cart)= 0.00030345 RMS(Int)= 0.00200226 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00200226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88206 -0.00227 0.00000 -0.00306 0.00004 2.88210 R2 2.59497 -0.00313 0.00000 -0.00964 -0.00727 2.58770 R3 2.01059 0.00064 0.00000 0.00450 0.00450 2.01509 R4 2.05954 0.00099 0.00000 0.00398 0.00398 2.06352 R5 3.03944 -0.00080 0.00000 -0.00184 -0.00279 3.03666 R6 3.01058 0.00008 0.00000 -0.02752 -0.02863 2.98195 R7 2.99327 -0.00173 0.00000 -0.02557 -0.02661 2.96666 R8 2.06606 0.00018 0.00000 0.00747 0.00747 2.07354 R9 3.00624 -0.00424 0.00000 -0.06312 -0.06421 2.94203 R10 3.02396 -0.00299 0.00000 0.00658 0.00695 3.03092 R11 2.03151 0.00003 0.00000 0.00284 0.00284 2.03435 R12 2.06047 -0.00047 0.00000 0.00660 0.00660 2.06707 R13 2.12053 -0.00020 0.00000 -0.00472 -0.00472 2.11581 R14 2.85843 0.00081 0.00000 0.01425 0.01422 2.87264 R15 2.11646 -0.00075 0.00000 -0.01031 -0.01031 2.10615 R16 2.05761 0.00050 0.00000 0.01130 0.01130 2.06891 R17 2.88746 0.00695 0.00000 -0.00507 -0.00697 2.88049 R18 2.09339 0.00070 0.00000 -0.00462 -0.00462 2.08877 R19 2.67655 0.00412 0.00000 0.00823 0.00867 2.68522 R20 2.07047 0.00002 0.00000 -0.00141 -0.00141 2.06906 R21 2.99185 0.00063 0.00000 0.04222 0.04188 3.03373 R22 2.06972 -0.00009 0.00000 -0.00271 -0.00271 2.06701 R23 2.07100 0.00027 0.00000 0.00427 0.00427 2.07528 R24 2.76525 0.00104 0.00000 -0.00705 -0.00647 2.75878 R25 2.71656 -0.00171 0.00000 -0.01087 -0.01083 2.70574 A1 1.82220 0.00144 0.00000 0.02436 0.02407 1.84627 A2 2.19105 -0.00016 0.00000 -0.00870 -0.00853 2.18251 A3 2.26553 -0.00114 0.00000 -0.01607 -0.01602 2.24950 A4 2.39789 -0.00229 0.00000 -0.03242 -0.03298 2.36491 A5 1.62979 -0.00043 0.00000 -0.00818 -0.00939 1.62040 A6 1.62612 0.00200 0.00000 0.02795 0.02884 1.65497 A7 1.84358 0.00270 0.00000 0.00536 0.00759 1.85117 A8 1.81351 0.00138 0.00000 0.03888 0.03982 1.85333 A9 2.22498 -0.00584 0.00000 -0.05707 -0.06014 2.16484 A10 1.84159 0.00103 0.00000 0.01843 0.02142 1.86302 A11 1.93903 -0.00012 0.00000 -0.03828 -0.04179 1.89724 A12 1.94711 0.00051 0.00000 0.04726 0.04706 1.99417 A13 2.02259 -0.00104 0.00000 0.03061 0.03291 2.05550 A14 2.03478 -0.00080 0.00000 -0.07662 -0.07720 1.95759 A15 1.67969 0.00035 0.00000 0.01802 0.01827 1.69797 A16 2.08410 0.00285 0.00000 0.00701 0.00230 2.08640 A17 2.17961 -0.00141 0.00000 -0.00635 -0.00409 2.17552 A18 2.01790 -0.00140 0.00000 -0.00155 0.00075 2.01865 A19 2.00031 -0.00258 0.00000 -0.04988 -0.04414 1.95617 A20 1.92805 -0.00201 0.00000 -0.03356 -0.03662 1.89143 A21 1.81572 0.00627 0.00000 0.11066 0.10515 1.92087 A22 1.73573 0.00219 0.00000 0.04613 0.04489 1.78062 A23 2.13883 -0.00283 0.00000 -0.08190 -0.07851 2.06032 A24 1.83317 -0.00172 0.00000 0.00369 0.00513 1.83830 A25 1.78164 -0.00126 0.00000 0.00930 -0.00059 1.78105 A26 1.89110 0.00084 0.00000 0.00888 0.00717 1.89827 A27 1.98972 -0.00023 0.00000 -0.00213 0.00267 1.99239 A28 1.85181 0.00145 0.00000 0.04231 0.04700 1.89880 A29 1.84316 -0.00010 0.00000 0.01970 0.01915 1.86230 A30 1.71003 0.00058 0.00000 0.00643 0.00503 1.71507 A31 1.88794 0.00084 0.00000 0.00942 0.00915 1.89709 A32 2.13225 -0.00398 0.00000 -0.07315 -0.07142 2.06083 A33 2.06462 0.00102 0.00000 0.01253 0.01251 2.07714 A34 1.82209 -0.00003 0.00000 0.00440 0.00313 1.82522 A35 1.85871 0.00137 0.00000 0.03479 0.03461 1.89331 A36 1.91377 0.00141 0.00000 -0.01179 -0.01455 1.89922 A37 2.04708 -0.00159 0.00000 -0.02363 -0.02295 2.02413 A38 1.98058 -0.00050 0.00000 0.00943 0.00900 1.98958 A39 2.26100 -0.00077 0.00000 0.05786 0.05791 2.31891 A40 1.57250 0.00039 0.00000 -0.01425 -0.01352 1.55897 A41 1.53054 0.00226 0.00000 -0.03676 -0.03528 1.49526 A42 2.02173 -0.00012 0.00000 -0.00180 -0.00180 2.01993 A43 1.84143 0.00122 0.00000 0.01417 0.01451 1.85594 A44 1.98087 -0.00068 0.00000 -0.00079 0.00018 1.98105 A45 1.93033 -0.00057 0.00000 -0.01055 -0.00997 1.92036 A46 1.85140 0.00055 0.00000 -0.00055 -0.00069 1.85071 A47 1.82965 -0.00049 0.00000 -0.00098 -0.00297 1.82668 A48 1.82072 0.00250 0.00000 -0.01085 -0.01220 1.80852 A49 1.85461 0.00414 0.00000 0.02837 0.02560 1.88021 A50 3.77136 -0.00149 0.00000 0.00717 0.00208 3.77345 A51 2.28709 -0.00167 0.00000 -0.08377 -0.08576 2.20134 D1 -3.09399 -0.00099 0.00000 -0.05600 -0.05603 3.13316 D2 1.13721 -0.00334 0.00000 -0.03378 -0.03689 1.10031 D3 -1.09443 0.00236 0.00000 0.02142 0.02159 -1.07284 D4 0.14025 -0.00233 0.00000 -0.05110 -0.05041 0.08985 D5 -1.91173 -0.00468 0.00000 -0.02888 -0.03127 -1.94300 D6 2.13982 0.00102 0.00000 0.02632 0.02721 2.16703 D7 -0.00921 -0.00117 0.00000 0.00928 0.00937 0.00017 D8 -3.08768 -0.00198 0.00000 0.02687 0.02745 -3.06023 D9 3.03422 0.00032 0.00000 0.00479 0.00416 3.03838 D10 -0.04424 -0.00048 0.00000 0.02238 0.02223 -0.02201 D11 2.18391 0.00532 0.00000 0.19046 0.19068 2.37459 D12 0.24085 0.00537 0.00000 0.18341 0.18226 0.42311 D13 -1.71830 0.00502 0.00000 0.13742 0.13964 -1.57866 D14 -0.28489 0.00693 0.00000 0.22898 0.22931 -0.05558 D15 -2.22794 0.00698 0.00000 0.22193 0.22088 -2.00706 D16 2.09609 0.00663 0.00000 0.17594 0.17827 2.27436 D17 -2.41313 0.00666 0.00000 0.21109 0.21085 -2.20228 D18 1.92700 0.00671 0.00000 0.20404 0.20243 2.12943 D19 -0.03215 0.00637 0.00000 0.15805 0.15981 0.12766 D20 1.69481 -0.00610 0.00000 -0.00542 -0.00665 1.68816 D21 -1.78013 -0.00870 0.00000 0.06576 0.06296 -1.71717 D22 -0.03371 -0.00704 0.00000 0.01308 0.01263 -0.02108 D23 -2.13391 -0.00717 0.00000 -0.01319 -0.01175 -2.14567 D24 0.67433 -0.00977 0.00000 0.05799 0.05786 0.73219 D25 2.42075 -0.00811 0.00000 0.00531 0.00753 2.42827 D26 0.00687 -0.00626 0.00000 -0.00847 -0.00680 0.00007 D27 2.81511 -0.00886 0.00000 0.06271 0.06281 2.87792 D28 -1.72166 -0.00720 0.00000 0.01003 0.01248 -1.70918 D29 -3.08791 0.00002 0.00000 -0.15437 -0.15410 3.04117 D30 -0.00374 0.00074 0.00000 -0.17058 -0.17078 -0.17452 D31 -0.88263 -0.00065 0.00000 -0.12781 -0.12550 -1.00813 D32 2.20154 0.00007 0.00000 -0.14402 -0.14218 2.05936 D33 0.96958 -0.00003 0.00000 -0.10195 -0.10282 0.86675 D34 -2.22943 0.00069 0.00000 -0.11817 -0.11950 -2.34893 D35 0.34782 0.00286 0.00000 0.20594 0.20205 0.54987 D36 2.29742 0.00422 0.00000 0.26040 0.25713 2.55455 D37 -1.93927 0.00452 0.00000 0.28970 0.28780 -1.65147 D38 2.44908 0.00337 0.00000 0.22267 0.22080 2.66988 D39 -1.88451 0.00473 0.00000 0.27713 0.27589 -1.60862 D40 0.16198 0.00503 0.00000 0.30643 0.30656 0.46855 D41 -1.67682 0.00216 0.00000 0.15637 0.15460 -1.52222 D42 0.27277 0.00352 0.00000 0.21084 0.20968 0.48246 D43 2.31927 0.00382 0.00000 0.24014 0.24035 2.55963 D44 -0.45097 0.00008 0.00000 0.10520 0.10591 -0.34506 D45 -2.60383 -0.00166 0.00000 0.08443 0.08569 -2.51814 D46 1.51478 -0.00118 0.00000 0.08518 0.08539 1.60017 D47 -2.56787 -0.00111 0.00000 0.09993 0.09963 -2.46825 D48 1.56245 -0.00286 0.00000 0.07915 0.07941 1.64185 D49 -0.60212 -0.00238 0.00000 0.07990 0.07910 -0.52302 D50 1.56716 0.00028 0.00000 0.08589 0.08346 1.65062 D51 -0.58570 -0.00147 0.00000 0.06512 0.06324 -0.52247 D52 -2.75028 -0.00099 0.00000 0.06586 0.06294 -2.68734 D53 0.78333 -0.00331 0.00000 -0.17371 -0.17942 0.60391 D54 -1.19562 -0.00424 0.00000 -0.20241 -0.20476 -1.40038 D55 3.08661 -0.00296 0.00000 -0.20297 -0.20701 2.87960 D56 1.10766 -0.00389 0.00000 -0.23167 -0.23235 0.87531 D57 -1.24346 -0.00301 0.00000 -0.18451 -0.18790 -1.43137 D58 3.06077 -0.00395 0.00000 -0.21321 -0.21325 2.84753 D59 -0.72011 0.00285 0.00000 -0.07652 -0.07491 -0.79502 D60 2.80815 0.00597 0.00000 -0.13580 -0.13613 2.67203 D61 1.28817 0.00270 0.00000 -0.07399 -0.07275 1.21542 D62 1.29858 0.00467 0.00000 -0.05567 -0.05500 1.24359 D63 -1.45634 0.00780 0.00000 -0.11495 -0.11621 -1.57255 D64 -2.97632 0.00452 0.00000 -0.05314 -0.05284 -3.02916 D65 -2.92324 0.00697 0.00000 -0.00079 -0.00023 -2.92347 D66 0.60503 0.01010 0.00000 -0.06007 -0.06145 0.54358 D67 -0.91496 0.00683 0.00000 0.00173 0.00192 -0.91304 D68 -1.13718 -0.00424 0.00000 0.10012 0.09950 -1.03768 D69 0.77070 -0.00549 0.00000 0.07565 0.07455 0.84525 D70 2.96811 -0.00358 0.00000 0.11122 0.11065 3.07876 D71 2.71954 -0.00112 0.00000 -0.07940 -0.08234 2.63720 D72 0.77255 -0.00277 0.00000 -0.06135 -0.06139 0.71116 D73 -1.48903 -0.00191 0.00000 -0.12115 -0.12267 -1.61169 D74 -2.31359 0.00227 0.00000 -0.10596 -0.10508 -2.41868 D75 1.77089 0.00195 0.00000 -0.10668 -0.10631 1.66458 D76 -0.21751 0.00183 0.00000 -0.10070 -0.09948 -0.31699 D77 1.61298 0.00089 0.00000 0.11805 0.11812 1.73110 D78 -2.43087 0.00068 0.00000 0.11471 0.11536 -2.31550 D79 -0.38759 0.00006 0.00000 0.10207 0.10245 -0.28514 Item Value Threshold Converged? Maximum Force 0.010102 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.621767 0.001800 NO RMS Displacement 0.117255 0.001200 NO Predicted change in Energy=-1.526772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386932 1.127459 -0.300028 2 6 0 2.271705 1.234067 -1.817067 3 6 0 2.683231 -1.222051 -1.222829 4 6 0 2.605266 -0.198202 -0.035309 5 1 0 2.223296 1.928669 0.384348 6 1 0 2.096030 2.042385 -2.529919 7 1 0 2.965037 -2.189363 -0.788216 8 1 0 2.661354 -0.624066 0.951814 9 6 0 0.959233 0.308015 -1.862553 10 1 0 0.192664 0.713687 -2.529113 11 1 0 0.453761 0.363087 -0.865028 12 6 0 1.355353 -1.149750 -2.032345 13 1 0 1.580320 -1.337792 -3.107614 14 1 0 0.607282 -1.891009 -1.733092 15 6 0 3.668839 -0.781564 -2.409007 16 6 0 3.733069 0.709342 -2.098309 17 6 0 5.509544 -0.657019 -1.096115 18 1 0 3.234791 -1.110483 -3.370861 19 1 0 4.490465 1.477358 -2.286212 20 1 0 6.518407 -0.285349 -1.297328 21 1 0 5.427279 -1.402895 -0.294291 22 8 0 5.020165 -1.217248 -2.352264 23 8 0 4.574046 0.377261 -0.771763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525139 0.000000 3 C 2.541564 2.560270 0.000000 4 C 1.369351 2.310264 1.569888 0.000000 5 H 1.066342 2.308905 3.566734 2.201271 0.000000 6 H 2.427783 1.091970 3.565085 3.391553 2.919260 7 H 3.402035 3.641307 1.097268 2.158941 4.345489 8 H 2.170312 3.357259 2.255468 1.076530 2.651484 9 C 2.269647 1.606930 2.392178 2.510877 3.045150 10 H 3.155129 2.258367 3.414145 3.587653 3.753386 11 H 2.154215 2.229329 2.758844 2.373279 2.672685 12 C 3.041506 2.562933 1.556857 2.540842 4.008790 13 H 3.822385 2.959389 2.186830 3.433401 4.824623 14 H 3.785759 3.541674 2.239964 3.120898 4.656715 15 C 3.120168 2.522924 1.603892 2.665697 4.151842 16 C 2.284890 1.577979 2.366200 2.520227 3.151152 17 C 3.683588 3.818321 2.885024 3.125805 4.435875 18 H 3.893233 2.972999 2.220520 3.514892 4.935703 19 H 2.914139 2.280829 3.418140 3.380538 3.532086 20 H 4.478808 4.540179 3.948612 4.112537 5.116434 21 H 3.955557 4.385209 2.902531 3.079304 4.671764 22 O 4.079612 3.721479 2.595555 3.498353 5.020788 23 O 2.359831 2.669747 2.517229 2.179362 3.044584 6 7 8 9 10 6 H 0.000000 7 H 4.657939 0.000000 8 H 4.421766 2.360103 0.000000 9 C 2.178468 3.378512 3.418575 0.000000 10 H 2.321259 4.375441 4.472233 1.093847 0.000000 11 H 2.879055 3.581537 3.024707 1.119640 1.720544 12 C 3.314500 2.284674 3.299574 1.520137 2.251893 13 H 3.467749 2.832353 4.261103 2.155134 2.543388 14 H 4.280525 2.557502 3.610135 2.230770 2.754995 15 C 3.234662 2.259247 3.512115 2.971154 3.786027 16 C 2.154805 3.272416 3.497113 2.812616 3.566522 17 C 4.581992 2.986201 3.508175 4.714239 5.674640 18 H 3.456086 2.811905 4.387591 3.076571 3.645638 19 H 2.472239 4.244498 4.271586 3.743854 4.371875 20 H 5.147333 4.063361 4.477749 5.619250 6.521534 21 H 5.288213 2.631564 3.132043 5.034887 6.072524 22 O 4.382617 2.759494 4.102778 4.365479 5.202361 23 O 3.464724 3.029314 2.762566 3.776439 4.732650 11 12 13 14 15 11 H 0.000000 12 C 2.112859 0.000000 13 H 3.031719 1.114529 0.000000 14 H 2.420341 1.094819 1.772615 0.000000 15 C 3.745775 2.372689 2.271421 3.325788 0.000000 16 C 3.520616 3.018958 3.137480 4.082371 1.524290 17 C 5.162845 4.286796 4.466362 5.095160 2.264374 18 H 4.023026 2.307695 1.690634 3.193010 1.105328 19 H 4.422256 4.098179 4.131429 5.170198 2.406839 20 H 6.114515 5.286262 5.363718 6.140801 3.098725 21 H 5.308513 4.434579 4.766353 5.053788 2.819607 22 O 5.055826 3.679368 3.523864 4.506758 1.420958 23 O 4.121366 3.778997 4.166534 4.669521 2.200646 16 17 18 19 20 16 C 0.000000 17 C 2.455036 0.000000 18 H 2.275836 3.248785 0.000000 19 H 1.094899 2.647719 3.074101 0.000000 20 H 3.064162 1.093814 3.970204 2.863141 0.000000 21 H 3.253670 1.098190 3.789168 3.625083 1.856221 22 O 2.330849 1.459883 2.058276 2.746970 2.055737 23 O 1.605380 1.431815 3.280594 1.873701 2.120332 21 22 23 21 H 0.000000 22 O 2.106053 0.000000 23 O 2.030995 2.288987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050229 -1.557584 0.287839 2 6 0 1.169535 -0.729306 -0.987219 3 6 0 0.258700 0.788136 0.862845 4 6 0 0.561735 -0.704955 1.241526 5 1 0 1.385176 -2.563952 0.397922 6 1 0 1.503288 -0.917406 -2.009777 7 1 0 -0.215014 1.246791 1.739901 8 1 0 0.427879 -0.959139 2.279019 9 6 0 2.258303 0.258788 -0.338776 10 1 0 3.085919 0.465000 -1.023635 11 1 0 2.774387 -0.282714 0.494306 12 6 0 1.563806 1.440083 0.319276 13 1 0 1.293322 2.181493 -0.467695 14 1 0 2.143017 1.980526 1.074964 15 6 0 -0.624956 0.965126 -0.463917 16 6 0 -0.372163 -0.405956 -1.080107 17 6 0 -2.385027 -0.228243 0.314166 18 1 0 -0.279432 1.866651 -1.002075 19 1 0 -0.953733 -1.034649 -1.762255 20 1 0 -3.295649 -0.580299 -0.179040 21 1 0 -2.452575 -0.096525 1.402334 22 8 0 -2.036912 1.038696 -0.322183 23 8 0 -1.250284 -1.071486 0.087463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1838145 1.2021164 1.0426959 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.3574353861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.013510 -0.000238 -0.009067 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.191768362258E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0005 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 -0.003074425 -0.011923853 0.000104165 2 6 0.003736731 -0.014943181 0.015475870 3 6 0.000037985 0.000371089 0.003195523 4 6 -0.001947560 0.000573902 0.002231898 5 1 0.003329033 0.001080949 -0.000201635 6 1 -0.000156732 0.013406276 0.016194082 7 1 -0.002199628 -0.003900579 -0.006402363 8 1 0.002969323 0.000585913 -0.000013908 9 6 -0.003778905 0.006290818 -0.013888630 10 1 0.004844245 -0.003566993 -0.008066750 11 1 -0.007060410 0.005383787 -0.003853696 12 6 0.004060079 0.000066693 0.001744495 13 1 -0.006710828 -0.005775324 -0.000287468 14 1 -0.001158690 0.002652200 0.003161390 15 6 -0.009746644 0.005229194 -0.004010566 16 6 0.006767307 -0.004605181 0.022282327 17 6 0.001222191 0.003308176 -0.001687848 18 1 0.011251381 -0.000412028 -0.004693681 19 1 -0.008272074 0.001432422 -0.030236019 20 1 -0.000526129 0.001784037 -0.000177986 21 1 0.002081950 -0.000733122 0.000021436 22 8 -0.002452582 -0.009777821 0.011469542 23 8 0.006784381 0.013472625 -0.002360181 ------------------------------------------------------------------- Cartesian Forces: Max 0.030236019 RMS 0.007666775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011498938 RMS 0.003307365 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00447 0.00619 0.00999 0.01231 0.01520 Eigenvalues --- 0.01689 0.02256 0.02531 0.02750 0.03107 Eigenvalues --- 0.03286 0.03503 0.03677 0.03931 0.03978 Eigenvalues --- 0.04285 0.04539 0.04735 0.05048 0.05594 Eigenvalues --- 0.05728 0.06236 0.06813 0.07064 0.07570 Eigenvalues --- 0.07896 0.08038 0.08235 0.08869 0.09036 Eigenvalues --- 0.09539 0.09731 0.10298 0.11211 0.11617 Eigenvalues --- 0.13778 0.15613 0.18061 0.20351 0.22159 Eigenvalues --- 0.22611 0.23563 0.24232 0.25059 0.25115 Eigenvalues --- 0.25149 0.25311 0.25665 0.25862 0.26658 Eigenvalues --- 0.26907 0.27314 0.28371 0.29396 0.29956 Eigenvalues --- 0.30420 0.31621 0.32693 0.33806 0.34221 Eigenvalues --- 0.42266 0.48140 0.64087 Eigenvectors required to have negative eigenvalues: D14 D15 D17 D39 D40 1 -0.22950 -0.21614 -0.21144 -0.20517 -0.20371 D16 D18 D56 D36 D19 1 -0.19826 -0.19807 0.18309 -0.18130 -0.18019 RFO step: Lambda0=2.983190314D-02 Lambda=-2.46022364D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11380435 RMS(Int)= 0.01734495 Iteration 2 RMS(Cart)= 0.01777617 RMS(Int)= 0.00224281 Iteration 3 RMS(Cart)= 0.00032051 RMS(Int)= 0.00222084 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00222084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88210 0.00039 0.00000 -0.01505 -0.01209 2.87001 R2 2.58770 -0.00273 0.00000 -0.00083 0.00126 2.58896 R3 2.01509 0.00017 0.00000 -0.00068 -0.00068 2.01441 R4 2.06352 -0.00062 0.00000 -0.00744 -0.00744 2.05609 R5 3.03666 0.00176 0.00000 0.01541 0.01547 3.05213 R6 2.98195 0.00145 0.00000 0.04753 0.04631 3.02826 R7 2.96666 0.00062 0.00000 0.02350 0.02239 2.98905 R8 2.07354 0.00034 0.00000 -0.00360 -0.00360 2.06994 R9 2.94203 0.00592 0.00000 0.05042 0.04943 2.99146 R10 3.03092 0.00231 0.00000 -0.02092 -0.02147 3.00945 R11 2.03435 -0.00009 0.00000 -0.00033 -0.00033 2.03401 R12 2.06707 0.00020 0.00000 -0.00666 -0.00666 2.06042 R13 2.11581 0.00002 0.00000 0.00596 0.00596 2.12178 R14 2.87264 0.00319 0.00000 -0.01719 -0.01621 2.85643 R15 2.10615 -0.00010 0.00000 0.00252 0.00252 2.10867 R16 2.06891 -0.00014 0.00000 -0.00799 -0.00799 2.06092 R17 2.88049 0.00326 0.00000 0.03806 0.03493 2.91542 R18 2.08877 -0.00021 0.00000 -0.00051 -0.00051 2.08826 R19 2.68522 0.00195 0.00000 0.00747 0.00736 2.69258 R20 2.06906 0.00047 0.00000 -0.00118 -0.00118 2.06788 R21 3.03373 -0.00120 0.00000 -0.03924 -0.03961 2.99412 R22 2.06701 0.00015 0.00000 0.00214 0.00214 2.06915 R23 2.07528 0.00036 0.00000 -0.00212 -0.00212 2.07316 R24 2.75878 0.00236 0.00000 0.00338 0.00450 2.76328 R25 2.70574 0.00157 0.00000 -0.00984 -0.00905 2.69669 A1 1.84627 0.00130 0.00000 -0.01826 -0.01838 1.82790 A2 2.18251 -0.00086 0.00000 0.01379 0.01382 2.19633 A3 2.24950 -0.00036 0.00000 0.00291 0.00272 2.25223 A4 2.36491 -0.00259 0.00000 0.05273 0.05276 2.41767 A5 1.62040 0.00324 0.00000 -0.01017 -0.01172 1.60868 A6 1.65497 -0.00012 0.00000 -0.01563 -0.01433 1.64064 A7 1.85117 -0.00171 0.00000 0.00421 0.00673 1.85789 A8 1.85333 -0.00016 0.00000 -0.02857 -0.02799 1.82534 A9 2.16484 0.00198 0.00000 0.00785 0.00302 2.16787 A10 1.86302 0.00088 0.00000 -0.03531 -0.03222 1.83080 A11 1.89724 0.00108 0.00000 0.06106 0.05565 1.95289 A12 1.99417 -0.00171 0.00000 -0.04312 -0.04249 1.95168 A13 2.05550 -0.00123 0.00000 -0.03875 -0.03523 2.02027 A14 1.95759 0.00043 0.00000 0.08432 0.08347 2.04106 A15 1.69797 0.00034 0.00000 -0.02891 -0.02767 1.67030 A16 2.08640 0.00018 0.00000 0.01910 0.01404 2.10043 A17 2.17552 -0.00033 0.00000 -0.00304 -0.00125 2.17427 A18 2.01865 0.00021 0.00000 -0.01219 -0.01037 2.00828 A19 1.95617 0.00094 0.00000 0.02021 0.02496 1.98113 A20 1.89143 -0.00034 0.00000 0.03132 0.02964 1.92107 A21 1.92087 -0.00013 0.00000 -0.06025 -0.06653 1.85434 A22 1.78062 -0.00028 0.00000 -0.03753 -0.03827 1.74235 A23 2.06032 -0.00015 0.00000 0.06014 0.06355 2.12387 A24 1.83830 -0.00017 0.00000 -0.01349 -0.01223 1.82607 A25 1.78105 -0.00005 0.00000 -0.01555 -0.02649 1.75457 A26 1.89827 0.00076 0.00000 -0.00138 -0.00251 1.89576 A27 1.99239 -0.00059 0.00000 -0.00889 -0.00364 1.98875 A28 1.89880 0.00072 0.00000 -0.04056 -0.03717 1.86163 A29 1.86230 -0.00030 0.00000 0.00220 0.00132 1.86362 A30 1.71507 0.00186 0.00000 -0.01340 -0.01531 1.69976 A31 1.89709 -0.00045 0.00000 0.02320 0.02281 1.91990 A32 2.06083 -0.00048 0.00000 0.00520 0.00796 2.06879 A33 2.07714 0.00004 0.00000 0.00460 0.00576 2.08289 A34 1.82522 -0.00115 0.00000 0.01083 0.00898 1.83419 A35 1.89331 0.00023 0.00000 -0.02807 -0.02765 1.86566 A36 1.89922 -0.00141 0.00000 0.03998 0.03754 1.93676 A37 2.02413 0.00214 0.00000 -0.02921 -0.02734 1.99679 A38 1.98958 -0.00035 0.00000 -0.02850 -0.02809 1.96149 A39 2.31891 -0.00204 0.00000 -0.02443 -0.02481 2.29409 A40 1.55897 0.00393 0.00000 0.01595 0.01562 1.57459 A41 1.49526 -0.00013 0.00000 0.04089 0.04173 1.53699 A42 2.01993 -0.00029 0.00000 -0.00143 -0.00147 2.01847 A43 1.85594 -0.00012 0.00000 -0.00599 -0.00527 1.85067 A44 1.98105 -0.00129 0.00000 -0.00072 0.00113 1.98218 A45 1.92036 0.00030 0.00000 -0.00061 0.00022 1.92058 A46 1.85071 0.00080 0.00000 0.00708 0.00671 1.85742 A47 1.82668 0.00073 0.00000 0.00189 -0.00149 1.82519 A48 1.80852 0.00211 0.00000 0.03942 0.03405 1.84257 A49 1.88021 -0.00042 0.00000 0.00346 -0.00032 1.87989 A50 3.77345 -0.00064 0.00000 -0.02444 -0.03013 3.74332 A51 2.20134 -0.00088 0.00000 0.05745 0.05684 2.25818 D1 3.13316 -0.00011 0.00000 0.05352 0.05266 -3.09736 D2 1.10031 0.00020 0.00000 0.02923 0.02461 1.12493 D3 -1.07284 -0.00223 0.00000 0.02453 0.02454 -1.04831 D4 0.08985 -0.00089 0.00000 0.06922 0.06980 0.15964 D5 -1.94300 -0.00058 0.00000 0.04493 0.04175 -1.90125 D6 2.16703 -0.00300 0.00000 0.04023 0.04167 2.20870 D7 0.00017 0.00035 0.00000 -0.04493 -0.04465 -0.04449 D8 -3.06023 -0.00063 0.00000 -0.10442 -0.10312 3.11984 D9 3.03838 0.00113 0.00000 -0.06070 -0.06176 2.97662 D10 -0.02201 0.00015 0.00000 -0.12019 -0.12023 -0.14224 D11 2.37459 0.00362 0.00000 -0.19658 -0.19602 2.17857 D12 0.42311 0.00365 0.00000 -0.17999 -0.18053 0.24258 D13 -1.57866 0.00412 0.00000 -0.14915 -0.14637 -1.72503 D14 -0.05558 0.00560 0.00000 -0.25222 -0.25226 -0.30784 D15 -2.00706 0.00564 0.00000 -0.23562 -0.23677 -2.24383 D16 2.27436 0.00610 0.00000 -0.20479 -0.20261 2.07175 D17 -2.20228 0.00598 0.00000 -0.22145 -0.22110 -2.42338 D18 2.12943 0.00601 0.00000 -0.20486 -0.20561 1.92381 D19 0.12766 0.00648 0.00000 -0.17402 -0.17145 -0.04379 D20 1.68816 -0.00283 0.00000 -0.02045 -0.02165 1.66652 D21 -1.71717 -0.00731 0.00000 -0.06690 -0.06815 -1.78532 D22 -0.02108 -0.00658 0.00000 -0.04736 -0.04615 -0.06724 D23 -2.14567 -0.00595 0.00000 0.01759 0.01757 -2.12810 D24 0.73219 -0.01043 0.00000 -0.02886 -0.02894 0.70325 D25 2.42827 -0.00970 0.00000 -0.00932 -0.00694 2.42133 D26 0.00007 -0.00701 0.00000 0.00143 0.00205 0.00212 D27 2.87792 -0.01150 0.00000 -0.04503 -0.04446 2.83347 D28 -1.70918 -0.01076 0.00000 -0.02549 -0.02246 -1.73164 D29 3.04117 0.00090 0.00000 0.18275 0.18427 -3.05774 D30 -0.17452 0.00177 0.00000 0.23729 0.23771 0.06319 D31 -1.00813 0.00066 0.00000 0.15077 0.15403 -0.85410 D32 2.05936 0.00153 0.00000 0.20532 0.20747 2.26683 D33 0.86675 0.00084 0.00000 0.12990 0.12981 0.99657 D34 -2.34893 0.00171 0.00000 0.18445 0.18325 -2.16569 D35 0.54987 0.00073 0.00000 -0.21765 -0.21918 0.33069 D36 2.55455 0.00182 0.00000 -0.27126 -0.27363 2.28092 D37 -1.65147 0.00161 0.00000 -0.27510 -0.27602 -1.92749 D38 2.66988 0.00191 0.00000 -0.24247 -0.24311 2.42678 D39 -1.60862 0.00300 0.00000 -0.29607 -0.29756 -1.90619 D40 0.46855 0.00279 0.00000 -0.29991 -0.29995 0.16859 D41 -1.52222 0.00211 0.00000 -0.17698 -0.17653 -1.69875 D42 0.48246 0.00320 0.00000 -0.23059 -0.23098 0.25147 D43 2.55963 0.00299 0.00000 -0.23443 -0.23337 2.32625 D44 -0.34506 -0.00203 0.00000 -0.10858 -0.10637 -0.45143 D45 -2.51814 -0.00284 0.00000 -0.11644 -0.11428 -2.63243 D46 1.60017 -0.00239 0.00000 -0.10223 -0.10249 1.49768 D47 -2.46825 -0.00224 0.00000 -0.09474 -0.09403 -2.56228 D48 1.64185 -0.00305 0.00000 -0.10259 -0.10195 1.53991 D49 -0.52302 -0.00261 0.00000 -0.08838 -0.09016 -0.61318 D50 1.65062 -0.00118 0.00000 -0.06920 -0.07162 1.57900 D51 -0.52247 -0.00200 0.00000 -0.07705 -0.07953 -0.60200 D52 -2.68734 -0.00155 0.00000 -0.06284 -0.06774 -2.75508 D53 0.60391 -0.00343 0.00000 0.20291 0.19779 0.80170 D54 -1.40038 -0.00455 0.00000 0.22775 0.22564 -1.17474 D55 2.87960 -0.00233 0.00000 0.22778 0.22468 3.10428 D56 0.87531 -0.00345 0.00000 0.25263 0.25253 1.12784 D57 -1.43137 -0.00287 0.00000 0.20307 0.20060 -1.23077 D58 2.84753 -0.00399 0.00000 0.22791 0.22845 3.07598 D59 -0.79502 0.00320 0.00000 0.08088 0.08234 -0.71267 D60 2.67203 0.00782 0.00000 0.13608 0.13682 2.80885 D61 1.21542 0.00408 0.00000 0.06228 0.06439 1.27980 D62 1.24359 0.00397 0.00000 0.10206 0.10221 1.34580 D63 -1.57255 0.00858 0.00000 0.15726 0.15669 -1.41586 D64 -3.02916 0.00485 0.00000 0.08346 0.08425 -2.94491 D65 -2.92347 0.00337 0.00000 0.07694 0.07686 -2.84661 D66 0.54358 0.00798 0.00000 0.13214 0.13135 0.67492 D67 -0.91304 0.00425 0.00000 0.05834 0.05891 -0.85413 D68 -1.03768 -0.00676 0.00000 -0.13513 -0.13420 -1.17188 D69 0.84525 -0.00544 0.00000 -0.14215 -0.14350 0.70175 D70 3.07876 -0.00598 0.00000 -0.14639 -0.14724 2.93152 D71 2.63720 -0.00193 0.00000 0.09743 0.09308 2.73029 D72 0.71116 -0.00217 0.00000 0.05009 0.04924 0.76040 D73 -1.61169 0.00032 0.00000 0.08007 0.07766 -1.53403 D74 -2.41868 0.00280 0.00000 0.15147 0.15313 -2.26555 D75 1.66458 0.00305 0.00000 0.15760 0.15828 1.82286 D76 -0.31699 0.00163 0.00000 0.14874 0.15121 -0.16578 D77 1.73110 0.00010 0.00000 -0.13589 -0.13587 1.59523 D78 -2.31550 -0.00057 0.00000 -0.13274 -0.13171 -2.44721 D79 -0.28514 0.00043 0.00000 -0.12951 -0.12921 -0.41435 Item Value Threshold Converged? Maximum Force 0.011499 0.000450 NO RMS Force 0.003307 0.000300 NO Maximum Displacement 0.625783 0.001800 NO RMS Displacement 0.122865 0.001200 NO Predicted change in Energy= 1.074362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405139 1.135530 -0.310579 2 6 0 2.255968 1.214856 -1.819894 3 6 0 2.608190 -1.248896 -1.228048 4 6 0 2.622682 -0.192025 -0.051315 5 1 0 2.249607 1.936870 0.374970 6 1 0 2.107693 1.973463 -2.585629 7 1 0 2.718305 -2.220804 -0.735007 8 1 0 2.791667 -0.603273 0.928917 9 6 0 0.911203 0.320641 -1.795536 10 1 0 0.059683 0.802499 -2.276718 11 1 0 0.519436 0.242472 -0.746212 12 6 0 1.332663 -1.086666 -2.151436 13 1 0 1.664699 -1.061565 -3.216455 14 1 0 0.616184 -1.904249 -2.064242 15 6 0 3.669474 -0.889457 -2.359699 16 6 0 3.720569 0.631761 -2.107822 17 6 0 5.540699 -0.594612 -1.056390 18 1 0 3.320037 -1.264804 -3.338556 19 1 0 4.461492 1.387457 -2.386021 20 1 0 6.495457 -0.171355 -1.385322 21 1 0 5.588514 -1.245881 -0.174848 22 8 0 5.012678 -1.337247 -2.200029 23 8 0 4.546031 0.389824 -0.777231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518741 0.000000 3 C 2.562901 2.558205 0.000000 4 C 1.370016 2.289468 1.581735 0.000000 5 H 1.065981 2.310579 3.584321 2.202975 0.000000 6 H 2.442633 1.088035 3.532297 3.373025 2.964225 7 H 3.397527 3.632423 1.095363 2.143017 4.328739 8 H 2.170068 3.338942 2.258980 1.076354 2.655752 9 C 2.258536 1.615119 2.380180 2.496857 3.019043 10 H 3.078599 2.280876 3.435523 3.537013 3.621328 11 H 2.131479 2.261386 2.611367 2.257280 2.668619 12 C 3.078492 2.501883 1.583014 2.622029 4.045403 13 H 3.717471 2.735338 2.208853 3.419348 4.714984 14 H 3.939029 3.532338 2.257609 3.318075 4.834462 15 C 3.146110 2.591818 1.592531 2.628844 4.181216 16 C 2.283467 1.602485 2.355474 2.472488 3.167223 17 C 3.658055 3.827084 3.009512 3.112407 4.391866 18 H 3.970804 3.096335 2.227381 3.527480 5.018647 19 H 2.932493 2.283555 3.424322 3.365536 3.580135 20 H 4.426480 4.481484 4.036914 4.096144 5.056727 21 H 3.977866 4.457271 3.160945 3.149926 4.645483 22 O 4.060038 3.775868 2.595018 3.411831 4.998503 23 O 2.314576 2.648058 2.577570 2.136533 2.999080 6 7 8 9 10 6 H 0.000000 7 H 4.624881 0.000000 8 H 4.411284 2.321731 0.000000 9 C 2.188071 3.293825 3.436919 0.000000 10 H 2.379270 4.311091 4.440274 1.090325 0.000000 11 H 2.983679 3.301951 2.946927 1.122796 1.693355 12 C 3.186469 2.283099 3.442519 1.511559 2.281473 13 H 3.131386 2.934536 4.320208 2.120675 2.633233 14 H 4.187253 2.507187 3.922279 2.260393 2.771520 15 C 3.269024 2.305825 3.415764 3.064422 3.987505 16 C 2.151705 3.320584 3.407338 2.843740 3.668756 17 C 4.551825 3.273178 3.390973 4.776637 5.786420 18 H 3.538792 2.838043 4.350647 3.270632 4.003892 19 H 2.433848 4.334062 4.211904 3.753841 4.441852 20 H 5.029260 4.346267 4.388658 5.620875 6.569792 21 H 5.319038 3.082589 3.074670 5.192097 6.259529 22 O 4.421360 2.862012 3.906650 4.442332 5.395976 23 O 3.423990 3.187122 2.641019 3.775408 4.748271 11 12 13 14 15 11 H 0.000000 12 C 2.098237 0.000000 13 H 3.018980 1.115860 0.000000 14 H 2.520907 1.090590 1.771184 0.000000 15 C 3.715823 2.354348 2.186956 3.231050 0.000000 16 C 3.500397 2.942276 2.884965 4.008797 1.542775 17 C 5.100000 4.375935 4.461760 5.194398 2.299354 18 H 4.103108 2.321776 1.672232 3.056729 1.105058 19 H 4.420380 3.995733 3.809118 5.072008 2.410875 20 H 6.024329 5.298978 5.242304 6.166824 3.074290 21 H 5.313869 4.695159 4.968065 5.359788 2.929732 22 O 4.979791 3.688857 3.509714 4.434985 1.424854 23 O 4.029409 3.793968 4.044554 4.728939 2.215652 16 17 18 19 20 16 C 0.000000 17 C 2.433592 0.000000 18 H 2.296103 3.254040 0.000000 19 H 1.094275 2.619390 3.040514 0.000000 20 H 2.977751 1.094946 3.885106 2.751056 0.000000 21 H 3.278894 1.097067 3.892993 3.618554 1.855371 22 O 2.356913 1.462266 2.041207 2.786110 2.054674 23 O 1.584421 1.427028 3.286524 1.894893 2.117772 21 22 23 21 H 0.000000 22 O 2.107437 0.000000 23 O 2.031052 2.285801 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000384 -1.579505 0.280288 2 6 0 1.188027 -0.732602 -0.966356 3 6 0 0.310169 0.817255 0.869870 4 6 0 0.501238 -0.713910 1.217594 5 1 0 1.311372 -2.592111 0.399582 6 1 0 1.506912 -0.860976 -1.998660 7 1 0 -0.012270 1.281042 1.808355 8 1 0 0.232428 -0.990306 2.222524 9 6 0 2.311284 0.181256 -0.250978 10 1 0 3.253658 0.219882 -0.798014 11 1 0 2.660005 -0.308663 0.697201 12 6 0 1.606158 1.437874 0.205659 13 1 0 1.304767 1.988818 -0.716713 14 1 0 2.130841 2.151851 0.841529 15 6 0 -0.631485 1.023423 -0.397781 16 6 0 -0.362090 -0.339409 -1.068803 17 6 0 -2.418567 -0.279612 0.231082 18 1 0 -0.353671 1.952353 -0.927933 19 1 0 -0.920646 -0.896202 -1.827378 20 1 0 -3.255890 -0.577716 -0.408395 21 1 0 -2.618398 -0.287987 1.309762 22 8 0 -2.041650 1.066415 -0.198299 23 8 0 -1.242076 -1.062491 0.032636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2082404 1.2007299 1.0240071 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.0843093846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005518 0.004394 0.006335 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.305905682435E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0008 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 -0.003975960 -0.009226271 0.000212332 2 6 0.005398975 -0.018452140 0.012071710 3 6 -0.001066973 0.004048892 0.000579042 4 6 -0.002144777 -0.005467507 0.004719596 5 1 0.004773413 0.001455783 -0.000434531 6 1 -0.000991244 0.016155019 0.016268507 7 1 0.001757749 -0.004461027 -0.009311079 8 1 -0.000001166 0.000151907 0.000252249 9 6 -0.002247783 0.003565601 -0.010581567 10 1 0.005259503 -0.002810444 -0.012759990 11 1 -0.008722421 0.006621359 -0.002818720 12 6 0.008493019 0.002470047 0.008044682 13 1 -0.007769451 -0.008368954 -0.002999244 14 1 -0.003024236 0.003562178 0.005022306 15 6 -0.003937238 0.008418320 0.003495228 16 6 0.004638216 -0.004340798 0.017536300 17 6 -0.000376675 0.000834842 -0.003336301 18 1 0.009992782 -0.000166583 -0.003038203 19 1 -0.008880385 -0.001316014 -0.028473705 20 1 -0.000242732 0.001053520 -0.000087082 21 1 0.000885448 -0.000604456 -0.000249446 22 8 -0.003774087 -0.005204175 0.009541405 23 8 0.005956024 0.012080903 -0.003653491 ------------------------------------------------------------------- Cartesian Forces: Max 0.028473705 RMS 0.007543376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011243760 RMS 0.003275954 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00415 0.00587 0.00872 0.01235 0.01507 Eigenvalues --- 0.01667 0.02248 0.02534 0.02715 0.03118 Eigenvalues --- 0.03326 0.03500 0.03693 0.03949 0.04004 Eigenvalues --- 0.04284 0.04524 0.04738 0.05053 0.05581 Eigenvalues --- 0.05734 0.06336 0.06841 0.07070 0.07630 Eigenvalues --- 0.07892 0.08151 0.08286 0.08889 0.09046 Eigenvalues --- 0.09498 0.09761 0.10471 0.11168 0.11698 Eigenvalues --- 0.14066 0.15556 0.18336 0.20437 0.22071 Eigenvalues --- 0.22430 0.23435 0.24188 0.24993 0.25082 Eigenvalues --- 0.25152 0.25354 0.25647 0.25885 0.26650 Eigenvalues --- 0.26821 0.27319 0.28233 0.29642 0.29938 Eigenvalues --- 0.30172 0.31390 0.32454 0.33891 0.34102 Eigenvalues --- 0.42394 0.48151 0.63950 Eigenvectors required to have negative eigenvalues: D24 D27 D25 D28 D14 1 -0.24208 -0.24013 -0.19829 -0.19633 0.19170 D17 D63 D21 D15 D66 1 0.18735 0.17966 -0.17888 0.17483 0.17316 RFO step: Lambda0=4.006675300D-02 Lambda=-8.68268942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08842652 RMS(Int)= 0.02219980 Iteration 2 RMS(Cart)= 0.01401831 RMS(Int)= 0.00200137 Iteration 3 RMS(Cart)= 0.00043242 RMS(Int)= 0.00194762 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00194762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87001 0.00177 0.00000 -0.00862 -0.00762 2.86238 R2 2.58896 0.00073 0.00000 -0.00174 -0.00057 2.58838 R3 2.01441 0.00012 0.00000 -0.00328 -0.00328 2.01113 R4 2.05609 -0.00005 0.00000 -0.00513 -0.00513 2.05096 R5 3.05213 0.00024 0.00000 0.02452 0.02412 3.07625 R6 3.02826 -0.00019 0.00000 0.01584 0.01526 3.04352 R7 2.98905 -0.00065 0.00000 0.02105 0.02101 3.01005 R8 2.06994 -0.00006 0.00000 -0.00538 -0.00538 2.06456 R9 2.99146 0.00288 0.00000 0.01781 0.01765 3.00911 R10 3.00945 0.00105 0.00000 0.00973 0.00955 3.01900 R11 2.03401 0.00017 0.00000 -0.00188 -0.00188 2.03214 R12 2.06042 0.00028 0.00000 -0.00517 -0.00517 2.05525 R13 2.12178 -0.00005 0.00000 0.00569 0.00569 2.12747 R14 2.85643 0.00035 0.00000 -0.00292 -0.00227 2.85416 R15 2.10867 0.00036 0.00000 0.00747 0.00747 2.11614 R16 2.06092 -0.00028 0.00000 -0.00782 -0.00782 2.05310 R17 2.91542 -0.00141 0.00000 0.00272 -0.00017 2.91525 R18 2.08826 -0.00041 0.00000 0.00183 0.00183 2.09009 R19 2.69258 -0.00119 0.00000 -0.00383 -0.00435 2.68823 R20 2.06788 0.00032 0.00000 -0.00198 -0.00198 2.06590 R21 2.99412 -0.00215 0.00000 0.03241 0.03245 3.02657 R22 2.06915 0.00022 0.00000 -0.00272 -0.00272 2.06643 R23 2.07316 0.00020 0.00000 0.00182 0.00182 2.07497 R24 2.76328 -0.00056 0.00000 -0.00045 0.00051 2.76380 R25 2.69669 0.00085 0.00000 0.00384 0.00512 2.70182 A1 1.82790 0.00107 0.00000 -0.01964 -0.02147 1.80642 A2 2.19633 -0.00090 0.00000 0.02815 0.01727 2.21360 A3 2.25223 -0.00004 0.00000 0.01656 0.00593 2.25815 A4 2.41767 -0.00305 0.00000 0.05605 0.05481 2.47248 A5 1.60868 0.00271 0.00000 -0.02092 -0.01997 1.58871 A6 1.64064 0.00020 0.00000 -0.03973 -0.03871 1.60193 A7 1.85789 -0.00143 0.00000 -0.00829 -0.00738 1.85051 A8 1.82534 0.00010 0.00000 0.00361 0.00492 1.83026 A9 2.16787 0.00205 0.00000 0.01939 0.01544 2.18330 A10 1.83080 0.00107 0.00000 -0.02153 -0.02224 1.80855 A11 1.95289 0.00033 0.00000 -0.00738 -0.00708 1.94580 A12 1.95168 -0.00086 0.00000 0.00492 0.00510 1.95677 A13 2.02027 -0.00086 0.00000 0.02139 0.02228 2.04255 A14 2.04106 -0.00072 0.00000 0.02306 0.02381 2.06487 A15 1.67030 0.00092 0.00000 -0.01882 -0.02024 1.65006 A16 2.10043 -0.00148 0.00000 0.00992 0.00891 2.10935 A17 2.17427 0.00049 0.00000 -0.00367 -0.01162 2.16265 A18 2.00828 0.00100 0.00000 -0.01000 -0.01819 1.99008 A19 1.98113 0.00088 0.00000 0.01410 0.01597 1.99710 A20 1.92107 -0.00008 0.00000 0.00872 0.00815 1.92922 A21 1.85434 -0.00064 0.00000 -0.02584 -0.02856 1.82579 A22 1.74235 0.00010 0.00000 -0.03470 -0.03494 1.70741 A23 2.12387 -0.00048 0.00000 0.03843 0.03890 2.16277 A24 1.82607 0.00025 0.00000 -0.00287 -0.00157 1.82451 A25 1.75457 0.00208 0.00000 -0.03267 -0.03438 1.72019 A26 1.89576 0.00036 0.00000 -0.01259 -0.01448 1.88128 A27 1.98875 -0.00106 0.00000 0.01898 0.01997 2.00872 A28 1.86163 0.00009 0.00000 -0.03088 -0.03132 1.83031 A29 1.86362 -0.00003 0.00000 -0.01578 -0.01519 1.84843 A30 1.69976 0.00226 0.00000 -0.02143 -0.02194 1.67782 A31 1.91990 -0.00061 0.00000 -0.00397 -0.00490 1.91499 A32 2.06879 0.00011 0.00000 0.03719 0.03882 2.10761 A33 2.08289 -0.00136 0.00000 0.01086 0.01145 2.09434 A34 1.83419 0.00015 0.00000 -0.02381 -0.02528 1.80892 A35 1.86566 -0.00044 0.00000 0.00253 0.00309 1.86876 A36 1.93676 -0.00065 0.00000 -0.02536 -0.02706 1.90971 A37 1.99679 0.00205 0.00000 0.01783 0.01947 2.01626 A38 1.96149 -0.00037 0.00000 0.03737 0.03794 1.99943 A39 2.29409 -0.00292 0.00000 0.02095 0.02035 2.31444 A40 1.57459 0.00267 0.00000 -0.01886 -0.01937 1.55522 A41 1.53699 0.00106 0.00000 -0.04242 -0.04165 1.49534 A42 2.01847 -0.00001 0.00000 0.00110 0.00107 2.01954 A43 1.85067 -0.00044 0.00000 0.00342 0.00412 1.85479 A44 1.98218 -0.00079 0.00000 0.00589 0.00738 1.98956 A45 1.92058 0.00018 0.00000 0.00303 0.00352 1.92410 A46 1.85742 0.00046 0.00000 -0.01426 -0.01458 1.84284 A47 1.82519 0.00068 0.00000 0.00131 -0.00137 1.82382 A48 1.84257 0.00085 0.00000 -0.02167 -0.02719 1.81538 A49 1.87989 -0.00094 0.00000 0.00448 0.00140 1.88129 A50 3.74332 0.00102 0.00000 -0.01369 -0.01440 3.72892 A51 2.25818 -0.00067 0.00000 0.06936 0.06969 2.32787 D1 -3.09736 -0.00021 0.00000 -0.03079 -0.03026 -3.12762 D2 1.12493 0.00059 0.00000 -0.02615 -0.02697 1.09796 D3 -1.04831 -0.00180 0.00000 -0.03961 -0.03818 -1.08648 D4 0.15964 -0.00135 0.00000 -0.24517 -0.24536 -0.08571 D5 -1.90125 -0.00056 0.00000 -0.24053 -0.24207 -2.14332 D6 2.20870 -0.00294 0.00000 -0.25399 -0.25328 1.95542 D7 -0.04449 0.00102 0.00000 0.04506 0.04533 0.00084 D8 3.11984 -0.00004 0.00000 0.25554 0.25522 -2.90812 D9 2.97662 0.00214 0.00000 0.26979 0.26906 -3.03750 D10 -0.14224 0.00108 0.00000 0.48026 0.47896 0.33672 D11 2.17857 0.00479 0.00000 -0.12852 -0.12917 2.04941 D12 0.24258 0.00422 0.00000 -0.09916 -0.10012 0.14246 D13 -1.72503 0.00430 0.00000 -0.08652 -0.08731 -1.81233 D14 -0.30784 0.00744 0.00000 -0.17722 -0.17736 -0.48520 D15 -2.24383 0.00687 0.00000 -0.14786 -0.14831 -2.39214 D16 2.07175 0.00694 0.00000 -0.13522 -0.13550 1.93625 D17 -2.42338 0.00714 0.00000 -0.18898 -0.18894 -2.61232 D18 1.92381 0.00657 0.00000 -0.15962 -0.15990 1.76392 D19 -0.04379 0.00664 0.00000 -0.14697 -0.14709 -0.19088 D20 1.66652 -0.00281 0.00000 0.09095 0.09094 1.75745 D21 -1.78532 -0.00753 0.00000 0.13107 0.13108 -1.65424 D22 -0.06724 -0.00546 0.00000 0.10822 0.11048 0.04324 D23 -2.12810 -0.00609 0.00000 0.13523 0.13492 -1.99318 D24 0.70325 -0.01082 0.00000 0.17535 0.17506 0.87831 D25 2.42133 -0.00875 0.00000 0.15251 0.15446 2.57579 D26 0.00212 -0.00652 0.00000 0.14120 0.14074 0.14286 D27 2.83347 -0.01124 0.00000 0.18132 0.18088 3.01435 D28 -1.73164 -0.00918 0.00000 0.15847 0.16028 -1.57136 D29 -3.05774 -0.00077 0.00000 -0.02892 -0.03003 -3.08777 D30 0.06319 0.00018 0.00000 -0.22018 -0.22040 -0.15721 D31 -0.85410 -0.00090 0.00000 -0.02181 -0.02197 -0.87607 D32 2.26683 0.00006 0.00000 -0.21307 -0.21234 2.05449 D33 0.99657 -0.00007 0.00000 -0.04573 -0.04730 0.94927 D34 -2.16569 0.00088 0.00000 -0.23699 -0.23766 -2.40335 D35 0.33069 0.00293 0.00000 -0.06244 -0.06211 0.26858 D36 2.28092 0.00406 0.00000 -0.11510 -0.11494 2.16598 D37 -1.92749 0.00360 0.00000 -0.13180 -0.13180 -2.05929 D38 2.42678 0.00398 0.00000 -0.08113 -0.08106 2.34571 D39 -1.90619 0.00511 0.00000 -0.13379 -0.13389 -2.04008 D40 0.16859 0.00465 0.00000 -0.15049 -0.15075 0.01784 D41 -1.69875 0.00333 0.00000 -0.05631 -0.05586 -1.75461 D42 0.25147 0.00446 0.00000 -0.10898 -0.10868 0.14279 D43 2.32625 0.00400 0.00000 -0.12567 -0.12555 2.20071 D44 -0.45143 -0.00294 0.00000 0.06253 0.06261 -0.38882 D45 -2.63243 -0.00235 0.00000 0.06323 0.06304 -2.56938 D46 1.49768 -0.00128 0.00000 0.03372 0.03122 1.52889 D47 -2.56228 -0.00313 0.00000 0.06996 0.07022 -2.49206 D48 1.53991 -0.00254 0.00000 0.07066 0.07066 1.61057 D49 -0.61318 -0.00147 0.00000 0.04115 0.03883 -0.57434 D50 1.57900 -0.00238 0.00000 0.04645 0.04624 1.62524 D51 -0.60200 -0.00179 0.00000 0.04715 0.04668 -0.55532 D52 -2.75508 -0.00072 0.00000 0.01764 0.01485 -2.74024 D53 0.80170 -0.00400 0.00000 0.08195 0.08021 0.88191 D54 -1.17474 -0.00527 0.00000 0.11921 0.11798 -1.05676 D55 3.10428 -0.00382 0.00000 0.11138 0.11021 -3.06869 D56 1.12784 -0.00509 0.00000 0.14863 0.14799 1.27583 D57 -1.23077 -0.00375 0.00000 0.08469 0.08394 -1.14683 D58 3.07598 -0.00502 0.00000 0.12194 0.12171 -3.08550 D59 -0.71267 0.00299 0.00000 -0.07112 -0.06948 -0.78216 D60 2.80885 0.00747 0.00000 -0.11693 -0.11612 2.69273 D61 1.27980 0.00360 0.00000 -0.04298 -0.04084 1.23897 D62 1.34580 0.00322 0.00000 -0.08627 -0.08603 1.25977 D63 -1.41586 0.00771 0.00000 -0.13209 -0.13267 -1.54853 D64 -2.94491 0.00384 0.00000 -0.05813 -0.05738 -3.00229 D65 -2.84661 0.00191 0.00000 -0.09518 -0.09514 -2.94174 D66 0.67492 0.00639 0.00000 -0.14100 -0.14178 0.53314 D67 -0.85413 0.00252 0.00000 -0.06704 -0.06649 -0.92062 D68 -1.17188 -0.00597 0.00000 0.16646 0.16684 -1.00504 D69 0.70175 -0.00305 0.00000 0.14147 0.13985 0.84160 D70 2.93152 -0.00483 0.00000 0.14178 0.14039 3.07191 D71 2.73029 -0.00200 0.00000 -0.05582 -0.05949 2.67079 D72 0.76040 -0.00242 0.00000 -0.02621 -0.02701 0.73339 D73 -1.53403 0.00065 0.00000 -0.04902 -0.05137 -1.58540 D74 -2.26555 0.00167 0.00000 -0.15431 -0.15303 -2.41858 D75 1.82286 0.00186 0.00000 -0.15978 -0.15928 1.66359 D76 -0.16578 0.00089 0.00000 -0.14534 -0.14332 -0.30911 D77 1.59523 0.00080 0.00000 0.11298 0.11289 1.70812 D78 -2.44721 0.00058 0.00000 0.10741 0.10807 -2.33914 D79 -0.41435 0.00130 0.00000 0.10520 0.10512 -0.30923 Item Value Threshold Converged? Maximum Force 0.011244 0.000450 NO RMS Force 0.003276 0.000300 NO Maximum Displacement 0.375591 0.001800 NO RMS Displacement 0.093857 0.001200 NO Predicted change in Energy= 3.597181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405085 1.197955 -0.361030 2 6 0 2.221632 1.204554 -1.864572 3 6 0 2.645501 -1.219688 -1.226182 4 6 0 2.628163 -0.122180 -0.071907 5 1 0 2.448361 2.046304 0.280105 6 1 0 2.034601 1.876094 -2.696423 7 1 0 2.786407 -2.158885 -0.686138 8 1 0 2.597117 -0.532288 0.921697 9 6 0 0.896384 0.267925 -1.736363 10 1 0 -0.020116 0.734656 -2.089975 11 1 0 0.600608 0.147794 -0.656766 12 6 0 1.359119 -1.106626 -2.157861 13 1 0 1.711178 -0.980192 -3.213348 14 1 0 0.714685 -1.981311 -2.161664 15 6 0 3.676981 -0.852651 -2.389631 16 6 0 3.719647 0.662045 -2.100233 17 6 0 5.506180 -0.650417 -1.054184 18 1 0 3.291908 -1.219720 -3.359311 19 1 0 4.474930 1.430136 -2.286582 20 1 0 6.506816 -0.258356 -1.256109 21 1 0 5.436139 -1.378508 -0.235257 22 8 0 5.040550 -1.249031 -2.304730 23 8 0 4.536195 0.356931 -0.756638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514708 0.000000 3 C 2.579009 2.542470 0.000000 4 C 1.369713 2.266967 1.592851 0.000000 5 H 1.064247 2.315078 3.602009 2.204215 0.000000 6 H 2.459917 1.085321 3.481188 3.351641 3.009964 7 H 3.394036 3.608379 1.092517 2.133187 4.327992 8 H 2.162407 3.304679 2.255714 1.075361 2.661373 9 C 2.243363 1.627880 2.352166 2.433445 3.104417 10 H 3.014216 2.301531 3.416301 3.438045 3.664843 11 H 2.108657 2.281064 2.525040 2.127422 2.810028 12 C 3.103827 2.484250 1.592352 2.632644 4.131718 13 H 3.655346 2.617799 2.208879 3.383150 4.680527 14 H 4.025850 3.536790 2.276674 3.388930 5.018919 15 C 3.152449 2.574067 1.597586 2.646782 4.128067 16 C 2.245017 1.610559 2.336381 2.433199 3.032878 17 C 3.676103 3.858225 2.921838 3.086565 4.289859 18 H 3.952379 3.042505 2.228919 3.528764 4.962240 19 H 2.836533 2.303548 3.390107 3.274908 3.327841 20 H 4.443670 4.568712 3.979297 4.057687 4.913498 21 H 3.980110 4.433953 2.965607 3.080548 4.574031 22 O 4.087957 3.762994 2.626859 3.474897 4.925450 23 O 2.324964 2.702440 2.506177 2.083024 2.878865 6 7 8 9 10 6 H 0.000000 7 H 4.570286 0.000000 8 H 4.382638 2.294947 0.000000 9 C 2.191679 3.250318 3.255475 0.000000 10 H 2.427452 4.268479 4.186314 1.087590 0.000000 11 H 3.033736 3.177947 2.634408 1.125809 1.668471 12 C 3.105309 2.304424 3.368409 1.510355 2.301569 13 H 2.920648 2.988684 4.252541 2.098373 2.683291 14 H 4.111899 2.549656 3.892343 2.296291 2.814524 15 C 3.199622 2.324060 3.497661 3.068251 4.034584 16 C 2.160726 3.290630 3.437815 2.873768 3.740482 17 C 4.596963 3.131788 3.518623 4.749625 5.790617 18 H 3.406510 2.878092 4.391164 3.253549 4.049729 19 H 2.514370 4.277102 4.203611 3.802560 4.552778 20 H 5.160531 4.216434 4.483706 5.655489 6.654491 21 H 5.312272 2.798814 3.180358 5.057019 6.138092 22 O 4.353799 2.920417 4.110222 4.449529 5.439806 23 O 3.511209 3.065299 2.714322 3.770411 4.762398 11 12 13 14 15 11 H 0.000000 12 C 2.098141 0.000000 13 H 3.006963 1.119814 0.000000 14 H 2.609754 1.086454 1.761044 0.000000 15 C 3.669848 2.343225 2.135219 3.178213 0.000000 16 C 3.475119 2.950188 2.823104 4.002612 1.542685 17 C 4.985952 4.315593 4.378674 5.094724 2.273827 18 H 4.051782 2.278584 1.605425 2.942186 1.106028 19 H 4.394436 4.019951 3.782447 5.078683 2.420426 20 H 5.950416 5.294478 5.229721 6.110432 3.105805 21 H 5.088185 4.515797 4.785711 5.134837 2.830635 22 O 4.937610 3.687111 3.461587 4.389740 1.422550 23 O 3.942404 3.768187 3.975430 4.695254 2.206355 16 17 18 19 20 16 C 0.000000 17 C 2.451220 0.000000 18 H 2.304187 3.246646 0.000000 19 H 1.093226 2.628874 3.093869 0.000000 20 H 3.054177 1.093507 3.960216 2.835743 0.000000 21 H 3.253974 1.098028 3.792447 3.608371 1.855594 22 O 2.332128 1.462537 2.042241 2.738283 2.056934 23 O 1.601591 1.429740 3.287549 1.869826 2.124005 21 22 23 21 H 0.000000 22 O 2.110918 0.000000 23 O 2.023237 2.286937 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035513 -1.590349 0.166779 2 6 0 1.216454 -0.650159 -1.006951 3 6 0 0.278248 0.768752 0.882655 4 6 0 0.532181 -0.780779 1.150327 5 1 0 1.176528 -2.645212 0.166829 6 1 0 1.544491 -0.633163 -2.041371 7 1 0 -0.062553 1.144552 1.850242 8 1 0 0.473550 -1.061376 2.186777 9 6 0 2.307788 0.225477 -0.174938 10 1 0 3.303622 0.235744 -0.612043 11 1 0 2.570302 -0.286805 0.792584 12 6 0 1.558893 1.468031 0.245049 13 1 0 1.242784 1.951117 -0.714476 14 1 0 1.998949 2.259080 0.845861 15 6 0 -0.649155 1.014350 -0.394798 16 6 0 -0.363365 -0.343279 -1.069368 17 6 0 -2.391707 -0.267919 0.304906 18 1 0 -0.352305 1.954375 -0.896328 19 1 0 -0.934646 -0.955126 -1.772521 20 1 0 -3.283840 -0.620835 -0.219790 21 1 0 -2.480977 -0.189113 1.396458 22 8 0 -2.066197 1.036161 -0.271666 23 8 0 -1.226929 -1.063408 0.071142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2188423 1.2076298 1.0287326 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.8716028332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.012005 -0.001616 -0.007133 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.689766039713E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0018 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 0.009193632 -0.000663862 -0.000301184 2 6 0.005864127 -0.016781507 0.016291495 3 6 -0.004980166 0.002683088 -0.002821502 4 6 -0.008883967 -0.012100508 0.009828590 5 1 -0.003376255 0.000509040 0.000657572 6 1 -0.000706621 0.018583617 0.015501787 7 1 0.001800334 -0.006248207 -0.011048412 8 1 0.009099013 0.000303990 0.001778978 9 6 -0.004393830 0.000460799 -0.011615549 10 1 0.004774871 -0.001768227 -0.016559693 11 1 -0.012222656 0.006162245 -0.003238636 12 6 0.011550481 0.005577145 0.008457822 13 1 -0.009447915 -0.010314895 -0.005079080 14 1 -0.005090707 0.004250156 0.008055288 15 6 -0.001843253 0.011336486 0.001406957 16 6 -0.000024797 -0.008455239 0.013325096 17 6 0.001931909 0.000530045 -0.002756419 18 1 0.011159847 0.000437844 -0.003838020 19 1 -0.008649630 0.001573441 -0.030852337 20 1 -0.000716377 0.001834270 -0.000329962 21 1 0.002342182 -0.001368462 -0.000371403 22 8 -0.003299495 -0.009757389 0.015008357 23 8 0.005919273 0.013216130 -0.001499747 ------------------------------------------------------------------- Cartesian Forces: Max 0.030852337 RMS 0.008692664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011707728 RMS 0.004053875 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00557 0.00578 0.00909 0.01235 0.01526 Eigenvalues --- 0.01674 0.02232 0.02527 0.02787 0.03108 Eigenvalues --- 0.03327 0.03455 0.03689 0.03938 0.03953 Eigenvalues --- 0.04271 0.04458 0.04709 0.05017 0.05557 Eigenvalues --- 0.05733 0.06303 0.06787 0.07036 0.07592 Eigenvalues --- 0.07852 0.08107 0.08207 0.08852 0.09042 Eigenvalues --- 0.09389 0.09592 0.10415 0.11135 0.11541 Eigenvalues --- 0.13810 0.15383 0.18103 0.20434 0.22087 Eigenvalues --- 0.22553 0.23394 0.24119 0.25003 0.25105 Eigenvalues --- 0.25138 0.25315 0.25628 0.25862 0.26643 Eigenvalues --- 0.26784 0.27308 0.28158 0.29420 0.29885 Eigenvalues --- 0.30026 0.31449 0.32430 0.33705 0.34012 Eigenvalues --- 0.42400 0.48092 0.63793 Eigenvectors required to have negative eigenvalues: D24 D27 D21 D63 D25 1 0.31860 0.27610 0.24022 -0.23977 0.22965 D60 D66 D14 D28 D23 1 -0.21109 -0.20745 -0.19173 0.18715 0.18627 RFO step: Lambda0=4.475127769D-02 Lambda=-1.39677922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.09541119 RMS(Int)= 0.01634839 Iteration 2 RMS(Cart)= 0.01382473 RMS(Int)= 0.00233581 Iteration 3 RMS(Cart)= 0.00037113 RMS(Int)= 0.00230498 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00230498 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00230498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86238 0.00458 0.00000 -0.00203 -0.00290 2.85948 R2 2.58838 0.00754 0.00000 0.02939 0.02920 2.61759 R3 2.01113 0.00066 0.00000 0.00187 0.00187 2.01301 R4 2.05096 -0.00026 0.00000 -0.00129 -0.00129 2.04967 R5 3.07625 0.00394 0.00000 0.01556 0.01591 3.09215 R6 3.04352 0.00038 0.00000 0.00940 0.00973 3.05324 R7 3.01005 0.00259 0.00000 0.04741 0.04805 3.05810 R8 2.06456 0.00014 0.00000 -0.00363 -0.00363 2.06093 R9 3.00911 0.00537 0.00000 -0.01588 -0.01757 2.99154 R10 3.01900 0.00198 0.00000 0.04319 0.04488 3.06388 R11 2.03214 0.00127 0.00000 0.00155 0.00155 2.03369 R12 2.05525 0.00060 0.00000 -0.00189 -0.00189 2.05336 R13 2.12747 -0.00055 0.00000 -0.00052 -0.00052 2.12695 R14 2.85416 -0.00052 0.00000 -0.00748 -0.00760 2.84656 R15 2.11614 0.00065 0.00000 0.00029 0.00029 2.11643 R16 2.05310 -0.00043 0.00000 0.00161 0.00161 2.05471 R17 2.91525 -0.00099 0.00000 -0.02744 -0.02967 2.88558 R18 2.09009 -0.00067 0.00000 -0.00512 -0.00512 2.08497 R19 2.68823 0.00110 0.00000 -0.01033 -0.00959 2.67863 R20 2.06590 0.00039 0.00000 -0.00050 -0.00050 2.06540 R21 3.02657 0.00087 0.00000 0.08174 0.08111 3.10768 R22 2.06643 0.00006 0.00000 -0.00223 -0.00223 2.06420 R23 2.07497 0.00048 0.00000 0.00217 0.00217 2.07714 R24 2.76380 -0.00035 0.00000 -0.00475 -0.00343 2.76036 R25 2.70182 0.00363 0.00000 0.00879 0.00950 2.71131 A1 1.80642 0.00078 0.00000 -0.02643 -0.02792 1.77850 A2 2.21360 -0.00082 0.00000 0.02346 0.02420 2.23780 A3 2.25815 0.00014 0.00000 0.00141 0.00193 2.26008 A4 2.47248 -0.00345 0.00000 0.10058 0.10119 2.57368 A5 1.58871 0.00494 0.00000 0.03328 0.03396 1.62267 A6 1.60193 -0.00104 0.00000 -0.03967 -0.04009 1.56184 A7 1.85051 -0.00287 0.00000 -0.07143 -0.07374 1.77677 A8 1.83026 0.00079 0.00000 -0.02421 -0.02105 1.80920 A9 2.18330 0.00253 0.00000 0.03904 0.03844 2.22175 A10 1.80855 0.00091 0.00000 -0.02679 -0.02760 1.78095 A11 1.94580 0.00098 0.00000 0.00558 0.00618 1.95198 A12 1.95677 -0.00242 0.00000 -0.03003 -0.03118 1.92560 A13 2.04255 -0.00068 0.00000 0.03124 0.03125 2.07381 A14 2.06487 -0.00134 0.00000 -0.00932 -0.01064 2.05423 A15 1.65006 0.00246 0.00000 0.03239 0.03272 1.68278 A16 2.10935 -0.00309 0.00000 -0.01167 -0.01166 2.09769 A17 2.16265 0.00162 0.00000 0.01163 0.01158 2.17422 A18 1.99008 0.00203 0.00000 0.00539 0.00524 1.99533 A19 1.99710 0.00089 0.00000 -0.01091 -0.01063 1.98646 A20 1.92922 0.00104 0.00000 0.02023 0.02008 1.94931 A21 1.82579 -0.00076 0.00000 -0.00580 -0.00660 1.81918 A22 1.70741 -0.00018 0.00000 -0.01459 -0.01436 1.69305 A23 2.16277 -0.00029 0.00000 0.03979 0.03945 2.20222 A24 1.82451 -0.00053 0.00000 -0.03066 -0.02937 1.79513 A25 1.72019 0.00425 0.00000 0.01413 0.01295 1.73314 A26 1.88128 0.00026 0.00000 0.02635 0.02616 1.90744 A27 2.00872 -0.00206 0.00000 -0.01046 -0.00989 1.99883 A28 1.83031 -0.00025 0.00000 0.00434 0.00397 1.83428 A29 1.84843 0.00081 0.00000 -0.00152 -0.00163 1.84680 A30 1.67782 0.00306 0.00000 -0.01462 -0.01549 1.66232 A31 1.91499 -0.00050 0.00000 -0.02451 -0.02377 1.89122 A32 2.10761 -0.00199 0.00000 -0.02215 -0.02176 2.08585 A33 2.09434 -0.00280 0.00000 -0.00037 0.00042 2.09477 A34 1.80892 0.00126 0.00000 0.00293 -0.00020 1.80872 A35 1.86876 0.00074 0.00000 0.05109 0.05170 1.92046 A36 1.90971 0.00040 0.00000 -0.03607 -0.03826 1.87144 A37 2.01626 0.00072 0.00000 -0.02757 -0.03250 1.98376 A38 1.99943 -0.00084 0.00000 0.02455 0.02349 2.02292 A39 2.31444 -0.00234 0.00000 0.11458 0.10645 2.42089 A40 1.55522 0.00227 0.00000 -0.01614 -0.01384 1.54138 A41 1.49534 0.00139 0.00000 -0.12139 -0.11197 1.38337 A42 2.01954 -0.00027 0.00000 -0.00295 -0.00299 2.01655 A43 1.85479 -0.00017 0.00000 0.00834 0.00927 1.86405 A44 1.98956 -0.00094 0.00000 -0.00473 -0.00304 1.98652 A45 1.92410 0.00027 0.00000 -0.00224 -0.00150 1.92260 A46 1.84284 0.00171 0.00000 0.00584 0.00577 1.84861 A47 1.82382 -0.00064 0.00000 -0.00480 -0.00841 1.81541 A48 1.81538 0.00250 0.00000 -0.02141 -0.02444 1.79095 A49 1.88129 0.00026 0.00000 0.01185 0.00544 1.88673 A50 3.72892 0.00219 0.00000 0.00367 0.00305 3.73197 A51 2.32787 -0.00141 0.00000 -0.02739 -0.02719 2.30068 D1 -3.12762 0.00037 0.00000 0.00585 0.00783 -3.11978 D2 1.09796 0.00066 0.00000 0.01382 0.01427 1.11222 D3 -1.08648 -0.00208 0.00000 -0.02522 -0.02351 -1.11000 D4 -0.08571 0.00135 0.00000 -0.01024 -0.00925 -0.09497 D5 -2.14332 0.00164 0.00000 -0.00227 -0.00282 -2.14615 D6 1.95542 -0.00110 0.00000 -0.04131 -0.04060 1.91482 D7 0.00084 0.00083 0.00000 -0.00474 -0.00435 -0.00351 D8 -2.90812 -0.00244 0.00000 -0.03438 -0.03492 -2.94304 D9 -3.03750 -0.00011 0.00000 0.01023 0.01130 -3.02620 D10 0.33672 -0.00338 0.00000 -0.01941 -0.01927 0.31745 D11 2.04941 0.00590 0.00000 -0.03916 -0.04016 2.00925 D12 0.14246 0.00499 0.00000 -0.02752 -0.02867 0.11379 D13 -1.81233 0.00555 0.00000 0.00200 0.00005 -1.81228 D14 -0.48520 0.00847 0.00000 -0.13880 -0.13815 -0.62335 D15 -2.39214 0.00756 0.00000 -0.12717 -0.12667 -2.51881 D16 1.93625 0.00811 0.00000 -0.09764 -0.09794 1.83830 D17 -2.61232 0.00824 0.00000 -0.06216 -0.06254 -2.67487 D18 1.76392 0.00734 0.00000 -0.05052 -0.05106 1.71286 D19 -0.19088 0.00789 0.00000 -0.02100 -0.02233 -0.21321 D20 1.75745 -0.00208 0.00000 0.11027 0.11181 1.86927 D21 -1.65424 -0.00624 0.00000 0.28720 0.27864 -1.37560 D22 0.04324 -0.00461 0.00000 0.13740 0.13861 0.18185 D23 -1.99318 -0.00614 0.00000 0.19245 0.19604 -1.79714 D24 0.87831 -0.01029 0.00000 0.36938 0.36288 1.24119 D25 2.57579 -0.00866 0.00000 0.21958 0.22285 2.79863 D26 0.14286 -0.00755 0.00000 0.09509 0.09722 0.24008 D27 3.01435 -0.01171 0.00000 0.27202 0.26405 -3.00478 D28 -1.57136 -0.01008 0.00000 0.12222 0.12402 -1.44734 D29 -3.08777 -0.00051 0.00000 -0.03988 -0.04046 -3.12823 D30 -0.15721 0.00249 0.00000 -0.01192 -0.01178 -0.16899 D31 -0.87607 -0.00015 0.00000 -0.01617 -0.01706 -0.89313 D32 2.05449 0.00284 0.00000 0.01178 0.01162 2.06611 D33 0.94927 0.00206 0.00000 0.01005 0.00893 0.95820 D34 -2.40335 0.00505 0.00000 0.03801 0.03761 -2.36574 D35 0.26858 0.00346 0.00000 0.02894 0.02916 0.29774 D36 2.16598 0.00492 0.00000 0.04620 0.04621 2.21219 D37 -2.05929 0.00486 0.00000 0.05633 0.05635 -2.00294 D38 2.34571 0.00496 0.00000 0.02039 0.02010 2.36582 D39 -2.04008 0.00642 0.00000 0.03765 0.03716 -2.00292 D40 0.01784 0.00637 0.00000 0.04778 0.04730 0.06514 D41 -1.75461 0.00470 0.00000 0.04530 0.04624 -1.70837 D42 0.14279 0.00616 0.00000 0.06257 0.06329 0.20608 D43 2.20071 0.00610 0.00000 0.07269 0.07343 2.27414 D44 -0.38882 -0.00610 0.00000 0.03310 0.03432 -0.35451 D45 -2.56938 -0.00432 0.00000 0.05035 0.04990 -2.51948 D46 1.52889 -0.00319 0.00000 0.01953 0.01726 1.54615 D47 -2.49206 -0.00421 0.00000 0.10348 0.10474 -2.38732 D48 1.61057 -0.00243 0.00000 0.12073 0.12032 1.73089 D49 -0.57434 -0.00129 0.00000 0.08991 0.08768 -0.48666 D50 1.62524 -0.00449 0.00000 0.04668 0.04765 1.67288 D51 -0.55532 -0.00271 0.00000 0.06393 0.06323 -0.49209 D52 -2.74024 -0.00158 0.00000 0.03311 0.03059 -2.70965 D53 0.88191 -0.00538 0.00000 -0.04757 -0.04785 0.83406 D54 -1.05676 -0.00705 0.00000 -0.08169 -0.08155 -1.13831 D55 -3.06869 -0.00518 0.00000 -0.03163 -0.03205 -3.10074 D56 1.27583 -0.00685 0.00000 -0.06575 -0.06575 1.21008 D57 -1.14683 -0.00600 0.00000 -0.05487 -0.05545 -1.20228 D58 -3.08550 -0.00767 0.00000 -0.08899 -0.08916 3.10853 D59 -0.78216 0.00377 0.00000 -0.06251 -0.06086 -0.84301 D60 2.69273 0.00810 0.00000 -0.24271 -0.25058 2.44215 D61 1.23897 0.00380 0.00000 -0.04793 -0.04613 1.19283 D62 1.25977 0.00414 0.00000 -0.10300 -0.10037 1.15940 D63 -1.54853 0.00847 0.00000 -0.28320 -0.29009 -1.83862 D64 -3.00229 0.00418 0.00000 -0.08842 -0.08564 -3.08794 D65 -2.94174 0.00442 0.00000 -0.03436 -0.03215 -2.97389 D66 0.53314 0.00875 0.00000 -0.21456 -0.22187 0.31128 D67 -0.92062 0.00446 0.00000 -0.01978 -0.01742 -0.93804 D68 -1.00504 -0.00781 0.00000 0.15471 0.15409 -0.85095 D69 0.84160 -0.00400 0.00000 0.12931 0.12611 0.96771 D70 3.07191 -0.00617 0.00000 0.15843 0.15645 -3.05483 D71 2.67079 -0.00162 0.00000 -0.13090 -0.13415 2.53664 D72 0.73339 -0.00303 0.00000 -0.08692 -0.08807 0.64532 D73 -1.58540 -0.00028 0.00000 -0.21530 -0.21993 -1.80533 D74 -2.41858 0.00338 0.00000 -0.15086 -0.14947 -2.56805 D75 1.66359 0.00367 0.00000 -0.15137 -0.15104 1.51255 D76 -0.30911 0.00191 0.00000 -0.15468 -0.15276 -0.46186 D77 1.70812 0.00012 0.00000 0.16024 0.15998 1.86810 D78 -2.33914 0.00044 0.00000 0.15766 0.15847 -2.18068 D79 -0.30923 0.00119 0.00000 0.15553 0.15553 -0.15370 Item Value Threshold Converged? Maximum Force 0.011708 0.000450 NO RMS Force 0.004054 0.000300 NO Maximum Displacement 0.457564 0.001800 NO RMS Displacement 0.103524 0.001200 NO Predicted change in Energy= 3.084662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423245 1.261027 -0.405183 2 6 0 2.195074 1.192656 -1.899489 3 6 0 2.696603 -1.185045 -1.261845 4 6 0 2.697478 -0.061357 -0.097308 5 1 0 2.475800 2.125848 0.214536 6 1 0 1.970108 1.728058 -2.815553 7 1 0 2.927220 -2.092477 -0.702571 8 1 0 2.745812 -0.458421 0.901777 9 6 0 0.878853 0.233610 -1.740545 10 1 0 -0.045780 0.699311 -2.070475 11 1 0 0.588438 0.101423 -0.661188 12 6 0 1.370754 -1.137116 -2.125495 13 1 0 1.638408 -1.057027 -3.210058 14 1 0 0.743903 -2.021365 -2.039511 15 6 0 3.706529 -0.758924 -2.456501 16 6 0 3.728910 0.725125 -2.097646 17 6 0 5.444112 -0.742103 -1.032506 18 1 0 3.270085 -1.088629 -3.414690 19 1 0 4.448155 1.546360 -2.044449 20 1 0 6.493177 -0.440102 -1.070380 21 1 0 5.208113 -1.547326 -0.322502 22 8 0 5.070072 -1.139964 -2.387313 23 8 0 4.543002 0.330978 -0.724208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513172 0.000000 3 C 2.606120 2.512287 0.000000 4 C 1.385168 2.252291 1.618278 0.000000 5 H 1.065237 2.327823 3.631869 2.220417 0.000000 6 H 2.496664 1.084637 3.380529 3.334655 3.097644 7 H 3.404176 3.572219 1.090598 2.131800 4.340407 8 H 2.183735 3.297949 2.282907 1.076182 2.687686 9 C 2.285591 1.636297 2.354984 2.468730 3.154861 10 H 3.030645 2.300880 3.424230 3.463737 3.689804 11 H 2.185575 2.303358 2.541683 2.189180 2.902986 12 C 3.133416 2.481616 1.583056 2.651603 4.164589 13 H 3.722454 2.662431 2.220743 3.435433 4.749711 14 H 4.033028 3.529226 2.262131 3.380864 5.027880 15 C 3.151971 2.530498 1.621336 2.659055 4.119592 16 C 2.203720 1.615706 2.326580 2.384064 2.979680 17 C 3.678546 3.879588 2.792418 2.980270 4.311744 18 H 3.910901 2.942064 2.230004 3.519686 4.912742 19 H 2.620852 2.285278 3.337810 3.072618 3.054341 20 H 4.461016 4.671939 3.873702 3.936705 4.937046 21 H 3.955903 4.367242 2.705789 2.926107 4.609355 22 O 4.086476 3.734260 2.627178 3.469397 4.915831 23 O 2.336693 2.763429 2.448789 1.988187 2.894153 6 7 8 9 10 6 H 0.000000 7 H 4.469590 0.000000 8 H 4.381889 2.297168 0.000000 9 C 2.140059 3.268620 3.308521 0.000000 10 H 2.382701 4.301624 4.238823 1.086590 0.000000 11 H 3.032530 3.206994 2.722233 1.125533 1.657043 12 C 3.007428 2.315171 3.393492 1.506333 2.319926 13 H 2.832376 3.003445 4.300216 2.098126 2.686979 14 H 4.020447 2.561121 3.886080 2.278707 2.833132 15 C 3.054366 2.337083 3.505897 3.081146 4.044167 16 C 2.148173 3.244661 3.371025 2.914092 3.774876 17 C 4.620569 2.875259 3.332079 4.721750 5.770093 18 H 3.159530 2.912191 4.393622 3.204538 3.999825 19 H 2.601601 4.165935 3.949350 3.815178 4.573141 20 H 5.310809 3.947363 4.234676 5.694176 6.712407 21 H 5.237186 2.375735 2.957617 4.891326 5.975465 22 O 4.244845 2.887464 4.084703 4.457726 5.445664 23 O 3.597962 2.912792 2.548896 3.803736 4.796355 11 12 13 14 15 11 H 0.000000 12 C 2.071277 0.000000 13 H 2.990180 1.119969 0.000000 14 H 2.535779 1.087305 1.760758 0.000000 15 C 3.699437 2.389234 2.221224 3.247274 0.000000 16 C 3.509271 3.004933 2.963735 4.056706 1.526984 17 C 4.942367 4.235908 4.395941 4.974188 2.246607 18 H 4.023584 2.296047 1.644762 3.023691 1.103320 19 H 4.347260 4.083872 4.003866 5.142973 2.456447 20 H 5.943621 5.276203 5.341123 6.041007 3.128640 21 H 4.916755 4.259622 4.617485 4.806455 2.725855 22 O 4.960402 3.708573 3.529887 4.428721 1.417473 23 O 3.961722 3.765908 4.067268 4.657971 2.210975 16 17 18 19 20 16 C 0.000000 17 C 2.495837 0.000000 18 H 2.287975 3.243652 0.000000 19 H 1.092963 2.693144 3.195086 0.000000 20 H 3.170836 1.092326 4.037908 3.012799 0.000000 21 H 3.240866 1.099175 3.678041 3.621261 1.853822 22 O 2.315422 1.460720 2.073184 2.778610 2.061395 23 O 1.644515 1.434765 3.297619 1.796993 2.125460 21 22 23 21 H 0.000000 22 O 2.109134 0.000000 23 O 2.032675 2.281971 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030798 -1.614707 0.091116 2 6 0 1.249112 -0.595072 -1.005412 3 6 0 0.236903 0.744298 0.863574 4 6 0 0.472763 -0.839940 1.094621 5 1 0 1.163639 -2.670625 0.045079 6 1 0 1.591820 -0.397596 -2.015358 7 1 0 -0.189893 1.052453 1.818712 8 1 0 0.332002 -1.165511 2.110671 9 6 0 2.323494 0.258954 -0.114451 10 1 0 3.329705 0.261660 -0.524585 11 1 0 2.570497 -0.262853 0.851744 12 6 0 1.547378 1.465377 0.345146 13 1 0 1.311269 2.034073 -0.590357 14 1 0 1.965801 2.192831 1.036497 15 6 0 -0.647411 0.993167 -0.472383 16 6 0 -0.348315 -0.369320 -1.093553 17 6 0 -2.349548 -0.194467 0.387559 18 1 0 -0.286580 1.914003 -0.961439 19 1 0 -0.871623 -1.150491 -1.650769 20 1 0 -3.307270 -0.576569 0.027086 21 1 0 -2.299745 0.019383 1.464580 22 8 0 -2.061677 1.014806 -0.379573 23 8 0 -1.238406 -1.057368 0.105928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2135064 1.2121881 1.0355632 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2964370774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.005850 0.006309 0.000560 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.100442228017 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0027 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 0.003205392 -0.012153138 -0.000739215 2 6 0.001073118 -0.015788280 0.017423834 3 6 -0.003597425 0.010519266 -0.000678003 4 6 -0.011152051 -0.003562703 0.004570936 5 1 -0.003893163 -0.001394315 -0.000703225 6 1 0.000405869 0.026846708 0.014744200 7 1 -0.000258692 -0.007911751 -0.012496275 8 1 0.006356590 0.001009519 -0.000627140 9 6 0.002935787 0.000386513 0.000390282 10 1 0.004595462 -0.003148977 -0.018099773 11 1 -0.007643670 0.009183175 -0.000635605 12 6 0.013088131 0.001750003 0.002369980 13 1 -0.004846133 -0.010706022 -0.001842148 14 1 -0.004619985 0.003209413 0.007004722 15 6 -0.010136519 0.009223990 0.002091350 16 6 -0.009254288 -0.009933886 0.016664074 17 6 0.004334280 0.003910533 -0.001392655 18 1 0.012678563 0.000365995 -0.005049945 19 1 -0.001940843 0.007219170 -0.038694891 20 1 -0.000854506 0.002577045 -0.000669362 21 1 0.003876025 -0.001707227 -0.000117726 22 8 -0.001838627 -0.016179913 0.013551293 23 8 0.007486686 0.006284881 0.002935295 ------------------------------------------------------------------- Cartesian Forces: Max 0.038694891 RMS 0.009427468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013737018 RMS 0.004083939 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00277 0.00625 0.00918 0.01264 0.01519 Eigenvalues --- 0.01666 0.02231 0.02451 0.02796 0.03035 Eigenvalues --- 0.03337 0.03365 0.03669 0.03824 0.03914 Eigenvalues --- 0.04239 0.04312 0.04623 0.04958 0.05551 Eigenvalues --- 0.05732 0.06198 0.06704 0.06979 0.07517 Eigenvalues --- 0.07841 0.08034 0.08169 0.08836 0.09038 Eigenvalues --- 0.09378 0.09609 0.10412 0.11087 0.11499 Eigenvalues --- 0.13588 0.15339 0.17893 0.20442 0.22108 Eigenvalues --- 0.22744 0.23426 0.24093 0.25003 0.25121 Eigenvalues --- 0.25193 0.25306 0.25611 0.25866 0.26643 Eigenvalues --- 0.26893 0.27299 0.28253 0.29177 0.29874 Eigenvalues --- 0.30110 0.31532 0.32559 0.33605 0.34028 Eigenvalues --- 0.42430 0.48087 0.63713 Eigenvectors required to have negative eigenvalues: D24 D63 D27 D60 D66 1 0.32213 -0.31487 0.30636 -0.27814 -0.27432 D21 D25 D28 D23 D22 1 0.25124 0.22663 0.21086 0.16105 0.15574 RFO step: Lambda0=4.392091880D-02 Lambda=-1.53764685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.08353909 RMS(Int)= 0.02920792 Iteration 2 RMS(Cart)= 0.01713475 RMS(Int)= 0.00310740 Iteration 3 RMS(Cart)= 0.00076271 RMS(Int)= 0.00299795 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00299795 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00299795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85948 -0.00171 0.00000 -0.01014 -0.00984 2.84964 R2 2.61759 -0.00159 0.00000 0.00699 0.00753 2.62512 R3 2.01301 -0.00173 0.00000 -0.00659 -0.00659 2.00641 R4 2.04967 0.00072 0.00000 0.00214 0.00214 2.05180 R5 3.09215 -0.00385 0.00000 0.00320 0.00269 3.09485 R6 3.05324 0.00213 0.00000 -0.01339 -0.01261 3.04063 R7 3.05810 -0.00040 0.00000 0.03043 0.03056 3.08866 R8 2.06093 0.00012 0.00000 -0.00024 -0.00024 2.06069 R9 2.99154 -0.00331 0.00000 -0.03672 -0.03818 2.95337 R10 3.06388 -0.00142 0.00000 0.03038 0.03128 3.09516 R11 2.03369 -0.00067 0.00000 -0.00343 -0.00343 2.03026 R12 2.05336 0.00024 0.00000 0.00423 0.00423 2.05759 R13 2.12695 0.00028 0.00000 -0.00396 -0.00396 2.12299 R14 2.84656 0.00319 0.00000 0.01486 0.01473 2.86129 R15 2.11643 -0.00014 0.00000 -0.00374 -0.00374 2.11270 R16 2.05471 0.00061 0.00000 0.01127 0.01127 2.06598 R17 2.88558 0.00319 0.00000 -0.01135 -0.01353 2.87205 R18 2.08497 -0.00074 0.00000 -0.00353 -0.00353 2.08144 R19 2.67863 0.00540 0.00000 0.00197 0.00329 2.68192 R20 2.06540 0.00226 0.00000 0.00748 0.00748 2.07288 R21 3.10768 0.00725 0.00000 0.14160 0.14045 3.24813 R22 2.06420 -0.00008 0.00000 0.00244 0.00244 2.06664 R23 2.07714 0.00034 0.00000 -0.00503 -0.00503 2.07211 R24 2.76036 -0.00008 0.00000 0.00933 0.01091 2.77127 R25 2.71131 0.00283 0.00000 -0.00221 -0.00203 2.70929 A1 1.77850 0.00193 0.00000 -0.00587 -0.00792 1.77058 A2 2.23780 -0.00168 0.00000 0.01894 0.01717 2.25497 A3 2.26008 -0.00022 0.00000 -0.00072 -0.00250 2.25758 A4 2.57368 -0.00419 0.00000 0.03945 0.03948 2.61315 A5 1.62267 -0.00191 0.00000 -0.05216 -0.05105 1.57162 A6 1.56184 0.00346 0.00000 0.01626 0.01561 1.57744 A7 1.77677 0.00298 0.00000 0.01198 0.01202 1.78879 A8 1.80920 -0.00086 0.00000 -0.01661 -0.01704 1.79217 A9 2.22175 -0.00040 0.00000 0.01137 0.01165 2.23340 A10 1.78095 0.00231 0.00000 0.01439 0.01505 1.79600 A11 1.95198 -0.00160 0.00000 -0.01721 -0.01740 1.93458 A12 1.92560 0.00141 0.00000 0.00630 0.00478 1.93038 A13 2.07381 -0.00204 0.00000 -0.00670 -0.00705 2.06676 A14 2.05423 -0.00185 0.00000 -0.02521 -0.02526 2.02898 A15 1.68278 0.00167 0.00000 0.02673 0.02815 1.71093 A16 2.09769 -0.00002 0.00000 -0.01136 -0.01212 2.08556 A17 2.17422 0.00027 0.00000 0.01522 0.01524 2.18946 A18 1.99533 0.00008 0.00000 0.00333 0.00329 1.99862 A19 1.98646 -0.00077 0.00000 -0.02594 -0.02552 1.96094 A20 1.94931 -0.00165 0.00000 -0.00869 -0.00963 1.93968 A21 1.81918 0.00197 0.00000 0.02101 0.01968 1.83886 A22 1.69305 0.00179 0.00000 0.03485 0.03517 1.72822 A23 2.20222 -0.00284 0.00000 -0.03927 -0.04024 2.16198 A24 1.79513 0.00150 0.00000 0.02590 0.02740 1.82253 A25 1.73314 0.00063 0.00000 -0.01840 -0.01888 1.71426 A26 1.90744 0.00012 0.00000 -0.00657 -0.00704 1.90040 A27 1.99883 -0.00049 0.00000 0.01065 0.01094 2.00977 A28 1.83428 0.00184 0.00000 0.04383 0.04422 1.87850 A29 1.84680 -0.00023 0.00000 0.00437 0.00454 1.85134 A30 1.66232 0.00180 0.00000 -0.01127 -0.01214 1.65018 A31 1.89122 -0.00062 0.00000 -0.03330 -0.03220 1.85902 A32 2.08585 -0.00079 0.00000 -0.02300 -0.02228 2.06357 A33 2.09477 -0.00105 0.00000 -0.00731 -0.00682 2.08794 A34 1.80872 0.00161 0.00000 0.03668 0.03394 1.84266 A35 1.92046 -0.00072 0.00000 0.03235 0.03177 1.95223 A36 1.87144 0.00080 0.00000 -0.03154 -0.03500 1.83645 A37 1.98376 0.00170 0.00000 -0.00777 -0.01453 1.96923 A38 2.02292 0.00150 0.00000 0.03261 0.02845 2.05137 A39 2.42089 -0.00296 0.00000 0.07092 0.04629 2.46718 A40 1.54138 -0.00059 0.00000 -0.07208 -0.06684 1.47455 A41 1.38337 0.00154 0.00000 -0.13055 -0.11850 1.26487 A42 2.01655 -0.00070 0.00000 -0.01679 -0.01678 1.99977 A43 1.86405 0.00077 0.00000 0.00550 0.00549 1.86954 A44 1.98652 -0.00056 0.00000 -0.01228 -0.01101 1.97551 A45 1.92260 -0.00020 0.00000 -0.00559 -0.00555 1.91705 A46 1.84861 0.00206 0.00000 0.04342 0.04223 1.89084 A47 1.81541 -0.00152 0.00000 -0.01513 -0.01533 1.80008 A48 1.79095 0.00424 0.00000 -0.01530 -0.01286 1.77809 A49 1.88673 0.00267 0.00000 0.01520 0.01238 1.89911 A50 3.73197 0.00014 0.00000 -0.00775 -0.00794 3.72403 A51 2.30068 -0.00180 0.00000 -0.04615 -0.04626 2.25442 D1 -3.11978 -0.00035 0.00000 -0.00513 -0.00652 -3.12630 D2 1.11222 0.00062 0.00000 0.02931 0.02898 1.14120 D3 -1.11000 0.00088 0.00000 0.01844 0.01777 -1.09222 D4 -0.09497 -0.00005 0.00000 0.09986 0.09950 0.00453 D5 -2.14615 0.00091 0.00000 0.13430 0.13500 -2.01115 D6 1.91482 0.00117 0.00000 0.12344 0.12379 2.03861 D7 -0.00351 -0.00079 0.00000 -0.03788 -0.03803 -0.04154 D8 -2.94304 -0.00286 0.00000 -0.08315 -0.08363 -3.02668 D9 -3.02620 -0.00096 0.00000 -0.14666 -0.14615 3.11083 D10 0.31745 -0.00302 0.00000 -0.19193 -0.19175 0.12570 D11 2.00925 0.00578 0.00000 0.03096 0.03098 2.04022 D12 0.11379 0.00500 0.00000 0.00798 0.00797 0.12176 D13 -1.81228 0.00293 0.00000 -0.02917 -0.02993 -1.84221 D14 -0.62335 0.01008 0.00000 0.00786 0.00691 -0.61644 D15 -2.51881 0.00929 0.00000 -0.01512 -0.01610 -2.53491 D16 1.83830 0.00723 0.00000 -0.05227 -0.05400 1.78430 D17 -2.67487 0.00865 0.00000 0.01245 0.01178 -2.66309 D18 1.71286 0.00787 0.00000 -0.01053 -0.01123 1.70163 D19 -0.21321 0.00581 0.00000 -0.04768 -0.04913 -0.26234 D20 1.86927 -0.00679 0.00000 0.05182 0.05515 1.92442 D21 -1.37560 -0.01038 0.00000 0.28613 0.27850 -1.09710 D22 0.18185 -0.00708 0.00000 0.14078 0.14223 0.32409 D23 -1.79714 -0.01015 0.00000 0.09637 0.09935 -1.69779 D24 1.24119 -0.01374 0.00000 0.33068 0.32270 1.56388 D25 2.79863 -0.01043 0.00000 0.18533 0.18643 2.98507 D26 0.24008 -0.00702 0.00000 0.10461 0.10731 0.34739 D27 -3.00478 -0.01061 0.00000 0.33892 0.33066 -2.67412 D28 -1.44734 -0.00730 0.00000 0.19357 0.19439 -1.25294 D29 -3.12823 0.00053 0.00000 -0.02855 -0.02873 3.12622 D30 -0.16899 0.00242 0.00000 0.01386 0.01365 -0.15534 D31 -0.89313 -0.00134 0.00000 -0.03710 -0.03746 -0.93059 D32 2.06611 0.00055 0.00000 0.00531 0.00492 2.07103 D33 0.95820 0.00058 0.00000 -0.01066 -0.01038 0.94783 D34 -2.36574 0.00247 0.00000 0.03175 0.03201 -2.33374 D35 0.29774 0.00378 0.00000 0.06097 0.06012 0.35786 D36 2.21219 0.00612 0.00000 0.09933 0.09854 2.31073 D37 -2.00294 0.00559 0.00000 0.10712 0.10638 -1.89656 D38 2.36582 0.00406 0.00000 0.06109 0.06085 2.42667 D39 -2.00292 0.00639 0.00000 0.09946 0.09927 -1.90365 D40 0.06514 0.00586 0.00000 0.10725 0.10712 0.17225 D41 -1.70837 0.00188 0.00000 0.04604 0.04656 -1.66181 D42 0.20608 0.00421 0.00000 0.08440 0.08498 0.29106 D43 2.27414 0.00368 0.00000 0.09219 0.09282 2.36696 D44 -0.35451 -0.00187 0.00000 0.05899 0.06044 -0.29407 D45 -2.51948 -0.00134 0.00000 0.08343 0.08313 -2.43636 D46 1.54615 0.00095 0.00000 0.08868 0.08652 1.63267 D47 -2.38732 -0.00475 0.00000 0.05222 0.05413 -2.33320 D48 1.73089 -0.00421 0.00000 0.07666 0.07681 1.80770 D49 -0.48666 -0.00193 0.00000 0.08191 0.08020 -0.40646 D50 1.67288 -0.00244 0.00000 0.05434 0.05601 1.72889 D51 -0.49209 -0.00190 0.00000 0.07878 0.07870 -0.41339 D52 -2.70965 0.00038 0.00000 0.08403 0.08209 -2.62756 D53 0.83406 -0.00233 0.00000 -0.02560 -0.02702 0.80703 D54 -1.13831 -0.00323 0.00000 -0.02468 -0.02505 -1.16336 D55 -3.10074 -0.00414 0.00000 -0.08360 -0.08459 3.09786 D56 1.21008 -0.00503 0.00000 -0.08268 -0.08262 1.12746 D57 -1.20228 -0.00187 0.00000 -0.03440 -0.03581 -1.23809 D58 3.10853 -0.00276 0.00000 -0.03347 -0.03383 3.07470 D59 -0.84301 0.00467 0.00000 -0.05763 -0.05792 -0.90093 D60 2.44215 0.00908 0.00000 -0.37230 -0.37923 2.06292 D61 1.19283 0.00616 0.00000 -0.05105 -0.05053 1.14230 D62 1.15940 0.00476 0.00000 -0.10831 -0.10698 1.05242 D63 -1.83862 0.00917 0.00000 -0.42298 -0.42829 -2.26692 D64 -3.08794 0.00624 0.00000 -0.10174 -0.09960 3.09565 D65 -2.97389 0.00447 0.00000 -0.03889 -0.03866 -3.01254 D66 0.31128 0.00888 0.00000 -0.35356 -0.35997 -0.04869 D67 -0.93804 0.00596 0.00000 -0.03232 -0.03127 -0.96931 D68 -0.85095 -0.00719 0.00000 0.07127 0.07184 -0.77911 D69 0.96771 -0.00428 0.00000 0.07220 0.06956 1.03727 D70 -3.05483 -0.00492 0.00000 0.10780 0.10694 -2.94789 D71 2.53664 -0.00051 0.00000 -0.05563 -0.05877 2.47787 D72 0.64532 -0.00130 0.00000 0.01161 0.01205 0.65737 D73 -1.80533 0.00205 0.00000 -0.12316 -0.13059 -1.93592 D74 -2.56805 0.00489 0.00000 0.01003 0.01134 -2.55671 D75 1.51255 0.00537 0.00000 0.03080 0.03202 1.54457 D76 -0.46186 0.00386 0.00000 -0.00900 -0.00627 -0.46813 D77 1.86810 -0.00163 0.00000 -0.00828 -0.00776 1.86034 D78 -2.18068 -0.00132 0.00000 -0.00481 -0.00432 -2.18500 D79 -0.15370 -0.00135 0.00000 0.00041 0.00012 -0.15358 Item Value Threshold Converged? Maximum Force 0.013737 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.530048 0.001800 NO RMS Displacement 0.091517 0.001200 NO Predicted change in Energy= 2.913422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360590 1.317122 -0.448126 2 6 0 2.196620 1.206749 -1.943080 3 6 0 2.735212 -1.135230 -1.274244 4 6 0 2.690624 0.010846 -0.109795 5 1 0 2.260818 2.169680 0.176773 6 1 0 1.982145 1.673171 -2.899815 7 1 0 3.031331 -2.029344 -0.724696 8 1 0 2.796010 -0.365985 0.890785 9 6 0 0.903551 0.224535 -1.730096 10 1 0 -0.015163 0.658721 -2.121240 11 1 0 0.619259 0.158624 -0.645227 12 6 0 1.394312 -1.165341 -2.076485 13 1 0 1.627045 -1.179541 -3.169891 14 1 0 0.761022 -2.036877 -1.890451 15 6 0 3.723242 -0.676128 -2.497234 16 6 0 3.743187 0.788715 -2.092636 17 6 0 5.436244 -0.845780 -1.062551 18 1 0 3.224268 -0.976076 -3.432249 19 1 0 4.430950 1.577504 -1.763960 20 1 0 6.490282 -0.554565 -1.048498 21 1 0 5.197690 -1.724565 -0.451672 22 8 0 5.077262 -1.099825 -2.461551 23 8 0 4.551569 0.218131 -0.687164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507964 0.000000 3 C 2.614736 2.494452 0.000000 4 C 1.389153 2.243916 1.634448 0.000000 5 H 1.061748 2.329191 3.640458 2.219779 0.000000 6 H 2.506147 1.085767 3.331172 3.324076 3.128829 7 H 3.424211 3.557177 1.090473 2.157907 4.363272 8 H 2.194338 3.295990 2.298431 1.074369 2.688093 9 C 2.227141 1.637722 2.326316 2.421708 3.043339 10 H 2.979430 2.285620 3.391199 3.433211 3.569867 11 H 2.100761 2.295878 2.558707 2.144547 2.723003 12 C 3.122157 2.507649 1.562854 2.632815 4.117082 13 H 3.765557 2.742966 2.196241 3.451436 4.776935 14 H 3.986004 3.547510 2.256127 3.329756 4.921172 15 C 3.166814 2.486542 1.637889 2.690371 4.169847 16 C 2.212510 1.609033 2.321065 2.375842 3.042153 17 C 3.809897 3.934892 2.724733 3.029848 4.551072 18 H 3.861307 2.835210 2.218443 3.506778 4.883550 19 H 2.466903 2.271954 3.236398 2.866951 2.970957 20 H 4.573622 4.726314 3.806400 3.954523 5.177950 21 H 4.159448 4.452339 2.662280 3.068209 4.917856 22 O 4.156420 3.726553 2.626052 3.529927 5.057942 23 O 2.462785 2.846134 2.339957 1.959448 3.130890 6 7 8 9 10 6 H 0.000000 7 H 4.420470 0.000000 8 H 4.380546 2.330648 0.000000 9 C 2.151779 3.258566 3.286203 0.000000 10 H 2.371609 4.296180 4.245587 1.088828 0.000000 11 H 3.038828 3.257547 2.715288 1.123435 1.682618 12 C 3.013398 2.292089 3.377635 1.514129 2.305607 13 H 2.887387 2.945024 4.303190 2.137261 2.678755 14 H 4.034156 2.552126 3.829926 2.271566 2.814601 15 C 2.951728 2.334915 3.526276 3.057835 3.987338 16 C 2.129570 3.212392 3.336357 2.917750 3.760706 17 C 4.653113 2.701588 3.319121 4.704944 5.753450 18 H 2.974032 2.911605 4.386826 3.118416 3.858137 19 H 2.701104 4.006040 3.673941 3.778123 4.554089 20 H 5.358496 3.774144 4.176605 5.681826 6.704003 21 H 5.279938 2.204664 3.068550 4.885999 5.970037 22 O 4.178676 2.840159 4.120775 4.439462 5.398249 23 O 3.689838 2.713609 2.431687 3.794178 4.806843 11 12 13 14 15 11 H 0.000000 12 C 2.098116 0.000000 13 H 3.029892 1.117990 0.000000 14 H 2.528024 1.093271 1.766915 0.000000 15 C 3.709643 2.416666 2.258303 3.315806 0.000000 16 C 3.500133 3.055455 3.084245 4.113169 1.519824 17 C 4.938252 4.179402 4.366037 4.895083 2.240865 18 H 3.980089 2.285313 1.631365 3.093545 1.101453 19 H 4.218266 4.103905 4.176101 5.152487 2.473337 20 H 5.927915 5.234379 5.342469 5.977505 3.125720 21 H 4.954381 4.173540 4.520539 4.674575 2.730850 22 O 4.975592 3.703605 3.523081 4.453555 1.419212 23 O 3.932984 3.716515 4.082923 4.571784 2.182242 16 17 18 19 20 16 C 0.000000 17 C 2.568871 0.000000 18 H 2.275594 3.244270 0.000000 19 H 1.096920 2.715676 3.280250 0.000000 20 H 3.231279 1.093618 4.065316 3.049336 0.000000 21 H 3.335404 1.096514 3.652187 3.635058 1.842796 22 O 2.341461 1.466495 2.095509 2.841205 2.071389 23 O 1.718837 1.433692 3.274653 1.738371 2.118072 21 22 23 21 H 0.000000 22 O 2.108178 0.000000 23 O 2.060824 2.271962 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170055 -1.577097 0.036400 2 6 0 1.281066 -0.520731 -1.033985 3 6 0 0.179981 0.706342 0.837964 4 6 0 0.526772 -0.876872 1.049129 5 1 0 1.489271 -2.589511 0.015744 6 1 0 1.593132 -0.225374 -2.031116 7 1 0 -0.324047 0.971366 1.767936 8 1 0 0.343389 -1.244821 2.041727 9 6 0 2.288408 0.345586 -0.076441 10 1 0 3.281470 0.452803 -0.509892 11 1 0 2.561438 -0.229348 0.849309 12 6 0 1.459431 1.506436 0.431307 13 1 0 1.216046 2.157347 -0.444467 14 1 0 1.855708 2.172337 1.202529 15 6 0 -0.677118 0.929835 -0.539756 16 6 0 -0.322776 -0.427844 -1.123719 17 6 0 -2.358472 -0.193853 0.425566 18 1 0 -0.282085 1.844510 -1.009348 19 1 0 -0.785711 -1.366440 -1.452295 20 1 0 -3.305167 -0.635788 0.102358 21 1 0 -2.340376 0.129946 1.473025 22 8 0 -2.093568 0.949675 -0.453512 23 8 0 -1.229826 -1.048155 0.197975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2206219 1.1985863 1.0370165 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2250933990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.001963 0.002983 -0.017727 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.131187916938 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0035 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 0.013330359 -0.014837113 0.005162829 2 6 -0.001068337 -0.015549882 0.016717828 3 6 -0.004012910 0.008536692 0.004228429 4 6 -0.001625042 -0.006460344 0.002205613 5 1 -0.000073265 0.000613931 -0.001120523 6 1 -0.002234868 0.028532089 0.014249074 7 1 0.000188458 -0.006645018 -0.010281151 8 1 0.002709016 0.000653371 -0.000252692 9 6 -0.004004708 -0.001983365 -0.014727185 10 1 0.004244148 -0.003869043 -0.014657887 11 1 -0.011879818 0.005424327 -0.003280586 12 6 0.008261780 0.003741343 0.002978077 13 1 -0.006515606 -0.007943485 -0.000566533 14 1 -0.002267471 0.004778063 0.005478914 15 6 -0.009265575 0.007860357 0.001965762 16 6 -0.017710814 -0.022217038 0.019460439 17 6 0.003227237 0.009821478 -0.001328824 18 1 0.014651203 0.000168414 -0.008001542 19 1 0.006342605 0.014974350 -0.040556004 20 1 -0.001263834 0.002604003 -0.001397655 21 1 0.001562359 -0.000771043 0.000765180 22 8 -0.006469772 -0.014796209 0.012265044 23 8 0.013874853 0.007364124 0.010693391 ------------------------------------------------------------------- Cartesian Forces: Max 0.040556004 RMS 0.010512816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014146661 RMS 0.004671834 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00117 0.00551 0.00906 0.01253 0.01520 Eigenvalues --- 0.01654 0.02229 0.02298 0.02696 0.02968 Eigenvalues --- 0.03155 0.03341 0.03356 0.03666 0.03910 Eigenvalues --- 0.04054 0.04252 0.04557 0.04904 0.05532 Eigenvalues --- 0.05737 0.06067 0.06609 0.06955 0.07448 Eigenvalues --- 0.07837 0.08007 0.08144 0.08862 0.09031 Eigenvalues --- 0.09569 0.09686 0.10470 0.11073 0.11383 Eigenvalues --- 0.13369 0.15194 0.17611 0.20442 0.22055 Eigenvalues --- 0.22726 0.23448 0.24092 0.24938 0.25111 Eigenvalues --- 0.25185 0.25284 0.25590 0.25884 0.26616 Eigenvalues --- 0.26778 0.27275 0.28237 0.29106 0.29848 Eigenvalues --- 0.30137 0.31520 0.32582 0.33538 0.33983 Eigenvalues --- 0.42412 0.48041 0.63601 Eigenvectors required to have negative eigenvalues: D63 D60 D66 D24 D27 1 0.40054 0.36946 0.34647 -0.30657 -0.28672 D21 D73 D25 R21 D28 1 -0.28328 0.25055 -0.13949 -0.13359 -0.11964 RFO step: Lambda0=2.979088329D-02 Lambda=-3.66917784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.05653801 RMS(Int)= 0.00791300 Iteration 2 RMS(Cart)= 0.00482530 RMS(Int)= 0.00376464 Iteration 3 RMS(Cart)= 0.00011744 RMS(Int)= 0.00376246 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00376246 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00376246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84964 0.00538 0.00000 0.01646 0.01452 2.86416 R2 2.62512 -0.00152 0.00000 0.00439 0.00493 2.63005 R3 2.00641 -0.00016 0.00000 -0.00146 -0.00146 2.00495 R4 2.05180 0.00014 0.00000 0.00376 0.00376 2.05556 R5 3.09485 0.00341 0.00000 -0.01457 -0.01539 3.07946 R6 3.04063 0.00140 0.00000 -0.01377 -0.01235 3.02828 R7 3.08866 -0.00450 0.00000 -0.00486 -0.00280 3.08585 R8 2.06069 0.00032 0.00000 0.00220 0.00220 2.06290 R9 2.95337 0.00585 0.00000 -0.02284 -0.02499 2.92838 R10 3.09516 -0.00242 0.00000 0.03083 0.03353 3.12869 R11 2.03026 -0.00020 0.00000 -0.00115 -0.00115 2.02911 R12 2.05759 0.00014 0.00000 0.00445 0.00445 2.06204 R13 2.12299 -0.00048 0.00000 -0.00784 -0.00784 2.11514 R14 2.86129 -0.00119 0.00000 -0.01379 -0.01361 2.84768 R15 2.11270 -0.00070 0.00000 -0.01163 -0.01163 2.10107 R16 2.06598 -0.00156 0.00000 0.00038 0.00038 2.06637 R17 2.87205 0.00205 0.00000 -0.00015 -0.00499 2.86706 R18 2.08144 0.00011 0.00000 0.00113 0.00113 2.08257 R19 2.68192 0.00036 0.00000 0.00026 -0.00021 2.68171 R20 2.07288 0.00259 0.00000 0.01392 0.01392 2.08679 R21 3.24813 0.01031 0.00000 0.10967 0.10871 3.35684 R22 2.06664 -0.00054 0.00000 -0.00023 -0.00023 2.06640 R23 2.07211 0.00070 0.00000 0.00022 0.00022 2.07233 R24 2.77127 0.00257 0.00000 0.00917 0.01143 2.78270 R25 2.70929 -0.00175 0.00000 -0.02319 -0.02114 2.68814 A1 1.77058 0.00240 0.00000 0.00366 -0.00100 1.76958 A2 2.25497 -0.00245 0.00000 -0.01385 -0.01399 2.24098 A3 2.25758 0.00007 0.00000 0.01130 0.01065 2.26823 A4 2.61315 -0.00313 0.00000 -0.01547 -0.01472 2.59844 A5 1.57162 0.00616 0.00000 0.06197 0.06370 1.63532 A6 1.57744 -0.00493 0.00000 -0.04796 -0.05056 1.52688 A7 1.78879 -0.00331 0.00000 -0.03924 -0.04050 1.74829 A8 1.79217 0.00311 0.00000 0.01942 0.01972 1.81189 A9 2.23340 0.00338 0.00000 0.04228 0.04306 2.27646 A10 1.79600 0.00050 0.00000 0.01844 0.01767 1.81367 A11 1.93458 0.00360 0.00000 0.02511 0.02485 1.95943 A12 1.93038 -0.00239 0.00000 -0.03255 -0.03437 1.89601 A13 2.06676 -0.00096 0.00000 0.00032 -0.00027 2.06648 A14 2.02898 -0.00045 0.00000 -0.03742 -0.03837 1.99061 A15 1.71093 -0.00030 0.00000 0.02347 0.02648 1.73741 A16 2.08556 -0.00088 0.00000 -0.01733 -0.01663 2.06893 A17 2.18946 0.00015 0.00000 0.00472 0.00437 2.19384 A18 1.99862 0.00091 0.00000 0.01555 0.01498 2.01360 A19 1.96094 0.00044 0.00000 -0.02265 -0.02137 1.93957 A20 1.93968 0.00239 0.00000 0.01649 0.01596 1.95564 A21 1.83886 -0.00088 0.00000 0.02556 0.02385 1.86271 A22 1.72822 -0.00027 0.00000 0.02259 0.02245 1.75067 A23 2.16198 0.00057 0.00000 -0.03340 -0.03436 2.12762 A24 1.82253 -0.00197 0.00000 -0.00281 -0.00130 1.82123 A25 1.71426 0.00241 0.00000 0.00003 -0.00138 1.71288 A26 1.90040 -0.00007 0.00000 0.00946 0.00856 1.90896 A27 2.00977 -0.00137 0.00000 -0.00688 -0.00612 2.00365 A28 1.87850 0.00080 0.00000 0.03617 0.03691 1.91542 A29 1.85134 0.00070 0.00000 0.01283 0.01302 1.86437 A30 1.65018 0.00445 0.00000 0.03721 0.03439 1.68456 A31 1.85902 -0.00098 0.00000 -0.02692 -0.02312 1.83590 A32 2.06357 -0.00113 0.00000 -0.04479 -0.04707 2.01649 A33 2.08794 -0.00102 0.00000 -0.02162 -0.02018 2.06776 A34 1.84266 -0.00118 0.00000 0.01804 0.01806 1.86072 A35 1.95223 0.00026 0.00000 0.03199 0.03131 1.98354 A36 1.83645 -0.00261 0.00000 -0.05238 -0.05191 1.78453 A37 1.96923 0.00243 0.00000 -0.08950 -0.08498 1.88425 A38 2.05137 0.00156 0.00000 0.02337 0.02432 2.07569 A39 2.46718 0.00095 0.00000 0.11163 0.08653 2.55371 A40 1.47455 0.00383 0.00000 0.01634 0.02013 1.49468 A41 1.26487 -0.00057 0.00000 -0.10850 -0.09571 1.16916 A42 1.99977 0.00069 0.00000 0.00125 0.00113 2.00090 A43 1.86954 -0.00067 0.00000 -0.01406 -0.01548 1.85405 A44 1.97551 -0.00099 0.00000 -0.00346 -0.00320 1.97231 A45 1.91705 -0.00010 0.00000 -0.01311 -0.01232 1.90473 A46 1.89084 -0.00060 0.00000 0.01811 0.01744 1.90828 A47 1.80008 0.00180 0.00000 0.01101 0.01197 1.81206 A48 1.77809 0.00539 0.00000 0.04397 0.04416 1.82225 A49 1.89911 -0.00276 0.00000 -0.00726 -0.01021 1.88891 A50 3.72403 0.00105 0.00000 -0.00685 -0.00750 3.71652 A51 2.25442 -0.00185 0.00000 -0.06128 -0.06162 2.19280 D1 -3.12630 0.00047 0.00000 -0.02895 -0.02938 3.12751 D2 1.14120 -0.00156 0.00000 -0.04974 -0.05052 1.09068 D3 -1.09222 -0.00496 0.00000 -0.09228 -0.09243 -1.18465 D4 0.00453 0.00247 0.00000 0.07605 0.07498 0.07951 D5 -2.01115 0.00043 0.00000 0.05526 0.05383 -1.95732 D6 2.03861 -0.00297 0.00000 0.01272 0.01192 2.05054 D7 -0.04154 0.00287 0.00000 0.06068 0.06044 0.01890 D8 -3.02668 0.00132 0.00000 0.03541 0.03542 -2.99126 D9 3.11083 0.00089 0.00000 -0.04432 -0.04604 3.06479 D10 0.12570 -0.00066 0.00000 -0.06959 -0.07107 0.05463 D11 2.04022 0.00814 0.00000 0.10323 0.10275 2.14297 D12 0.12176 0.00683 0.00000 0.07889 0.07843 0.20019 D13 -1.84221 0.00850 0.00000 0.06100 0.05910 -1.78312 D14 -0.61644 0.01006 0.00000 0.10739 0.10609 -0.51036 D15 -2.53491 0.00876 0.00000 0.08305 0.08177 -2.45314 D16 1.78430 0.01042 0.00000 0.06516 0.06244 1.84674 D17 -2.66309 0.00672 0.00000 0.09109 0.09093 -2.57216 D18 1.70163 0.00541 0.00000 0.06674 0.06661 1.76824 D19 -0.26234 0.00708 0.00000 0.04886 0.04728 -0.21507 D20 1.92442 -0.00505 0.00000 0.01880 0.02363 1.94805 D21 -1.09710 -0.00957 0.00000 0.18223 0.16712 -0.92998 D22 0.32409 -0.00857 0.00000 0.02081 0.02210 0.34619 D23 -1.69779 -0.00963 0.00000 -0.01379 -0.00805 -1.70583 D24 1.56388 -0.01415 0.00000 0.14964 0.13545 1.69933 D25 2.98507 -0.01315 0.00000 -0.01179 -0.00957 2.97549 D26 0.34739 -0.00906 0.00000 -0.02286 -0.01751 0.32989 D27 -2.67412 -0.01358 0.00000 0.14056 0.12599 -2.54814 D28 -1.25294 -0.01258 0.00000 -0.02086 -0.01903 -1.27197 D29 3.12622 -0.00033 0.00000 -0.08862 -0.08967 3.03655 D30 -0.15534 0.00102 0.00000 -0.06658 -0.06777 -0.22311 D31 -0.93059 0.00093 0.00000 -0.06152 -0.06247 -0.99306 D32 2.07103 0.00227 0.00000 -0.03948 -0.04056 2.03047 D33 0.94783 0.00119 0.00000 -0.03760 -0.03677 0.91106 D34 -2.33374 0.00253 0.00000 -0.01556 -0.01486 -2.34860 D35 0.35786 0.00048 0.00000 0.05390 0.05360 0.41146 D36 2.31073 0.00237 0.00000 0.09635 0.09625 2.40698 D37 -1.89656 0.00233 0.00000 0.11518 0.11521 -1.78134 D38 2.42667 0.00342 0.00000 0.09968 0.09873 2.52540 D39 -1.90365 0.00531 0.00000 0.14213 0.14138 -1.76227 D40 0.17225 0.00527 0.00000 0.16096 0.16034 0.33259 D41 -1.66181 0.00208 0.00000 0.07039 0.07017 -1.59164 D42 0.29106 0.00397 0.00000 0.11285 0.11282 0.40388 D43 2.36696 0.00393 0.00000 0.13168 0.13178 2.49874 D44 -0.29407 -0.00528 0.00000 -0.01197 -0.01130 -0.30537 D45 -2.43636 -0.00569 0.00000 0.00407 0.00365 -2.43271 D46 1.63267 -0.00430 0.00000 0.01882 0.01552 1.64819 D47 -2.33320 -0.00386 0.00000 0.01333 0.01427 -2.31892 D48 1.80770 -0.00427 0.00000 0.02936 0.02922 1.83692 D49 -0.40646 -0.00288 0.00000 0.04411 0.04110 -0.36537 D50 1.72889 -0.00220 0.00000 0.01655 0.01701 1.74591 D51 -0.41339 -0.00261 0.00000 0.03258 0.03196 -0.38143 D52 -2.62756 -0.00122 0.00000 0.04733 0.04383 -2.58372 D53 0.80703 -0.00330 0.00000 -0.05405 -0.05528 0.75175 D54 -1.16336 -0.00443 0.00000 -0.07488 -0.07529 -1.23866 D55 3.09786 -0.00307 0.00000 -0.09174 -0.09318 3.00468 D56 1.12746 -0.00420 0.00000 -0.11258 -0.11319 1.01427 D57 -1.23809 -0.00474 0.00000 -0.08232 -0.08331 -1.32140 D58 3.07470 -0.00587 0.00000 -0.10315 -0.10332 2.97137 D59 -0.90093 0.00338 0.00000 0.00917 0.00772 -0.89322 D60 2.06292 0.01008 0.00000 -0.26600 -0.27781 1.78511 D61 1.14230 0.00590 0.00000 0.03598 0.03578 1.17808 D62 1.05242 0.00476 0.00000 -0.00574 -0.00445 1.04797 D63 -2.26692 0.01146 0.00000 -0.28090 -0.28998 -2.55689 D64 3.09565 0.00728 0.00000 0.02107 0.02361 3.11926 D65 -3.01254 0.00323 0.00000 0.03853 0.04002 -2.97252 D66 -0.04869 0.00994 0.00000 -0.23663 -0.24550 -0.29419 D67 -0.96931 0.00575 0.00000 0.06534 0.06809 -0.90122 D68 -0.77911 -0.01066 0.00000 -0.09067 -0.08995 -0.86906 D69 1.03727 -0.00648 0.00000 -0.05326 -0.05817 0.97910 D70 -2.94789 -0.00855 0.00000 -0.04388 -0.04609 -2.99399 D71 2.47787 -0.00214 0.00000 -0.08317 -0.08469 2.39318 D72 0.65737 -0.00121 0.00000 -0.03324 -0.03728 0.62009 D73 -1.93592 0.00012 0.00000 -0.23785 -0.23471 -2.17063 D74 -2.55671 0.00381 0.00000 0.03427 0.03519 -2.52151 D75 1.54457 0.00346 0.00000 0.05020 0.05114 1.59570 D76 -0.46813 0.00327 0.00000 0.02945 0.03042 -0.43771 D77 1.86034 -0.00158 0.00000 -0.00747 -0.00600 1.85434 D78 -2.18500 -0.00190 0.00000 0.00616 0.00729 -2.17770 D79 -0.15358 -0.00139 0.00000 0.00431 0.00680 -0.14678 Item Value Threshold Converged? Maximum Force 0.014147 0.000450 NO RMS Force 0.004672 0.000300 NO Maximum Displacement 0.317350 0.001800 NO RMS Displacement 0.058810 0.001200 NO Predicted change in Energy=-2.152746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437530 1.309858 -0.455624 2 6 0 2.202833 1.186470 -1.947898 3 6 0 2.706949 -1.141750 -1.287688 4 6 0 2.703092 -0.011622 -0.108974 5 1 0 2.328549 2.167091 0.159960 6 1 0 1.959040 1.663149 -2.894763 7 1 0 3.043573 -2.048265 -0.781143 8 1 0 2.798446 -0.389907 0.891408 9 6 0 0.904032 0.218428 -1.770299 10 1 0 0.024252 0.648324 -2.251814 11 1 0 0.551795 0.178443 -0.708635 12 6 0 1.366248 -1.185562 -2.063546 13 1 0 1.572579 -1.293724 -3.150702 14 1 0 0.701391 -2.007569 -1.784344 15 6 0 3.710966 -0.635298 -2.502833 16 6 0 3.757269 0.824174 -2.090963 17 6 0 5.466318 -0.838082 -1.053793 18 1 0 3.190537 -0.901313 -3.437126 19 1 0 4.339632 1.621252 -1.596025 20 1 0 6.526393 -0.574858 -1.105593 21 1 0 5.241486 -1.708621 -0.425934 22 8 0 5.043760 -1.118083 -2.436337 23 8 0 4.641398 0.252006 -0.660436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515648 0.000000 3 C 2.602940 2.471966 0.000000 4 C 1.391760 2.251071 1.632964 0.000000 5 H 1.060976 2.328194 3.631433 2.226971 0.000000 6 H 2.510611 1.087755 3.318059 3.334530 3.117984 7 H 3.427862 3.540010 1.091638 2.171556 4.377918 8 H 2.198626 3.301723 2.306967 1.073758 2.700752 9 C 2.295911 1.629580 2.309439 2.459581 3.090702 10 H 3.080233 2.264549 3.366120 3.493347 3.665118 11 H 2.213620 2.297350 2.592856 2.241383 2.804645 12 C 3.155975 2.517893 1.549630 2.643035 4.136458 13 H 3.845806 2.827600 2.186483 3.489119 4.848630 14 H 3.973034 3.533123 2.240217 3.285951 4.884235 15 C 3.097796 2.429250 1.655633 2.671206 4.105476 16 C 2.156834 1.602497 2.369236 2.395437 2.985183 17 C 3.760985 3.943167 2.785864 3.034985 4.511082 18 H 3.787565 2.748126 2.216246 3.479331 4.805950 19 H 2.239525 2.208791 3.224113 2.748792 2.725046 20 H 4.549001 4.743935 3.865576 3.991004 5.171247 21 H 4.119983 4.464452 2.736392 3.069807 4.883607 22 O 4.075605 3.690583 2.603966 3.481321 4.990541 23 O 2.453167 2.911594 2.465379 2.032397 3.112855 6 7 8 9 10 6 H 0.000000 7 H 4.406608 0.000000 8 H 4.388021 2.368050 0.000000 9 C 2.112979 3.270162 3.323185 0.000000 10 H 2.277423 4.307060 4.319018 1.091183 0.000000 11 H 2.993968 3.342521 2.816132 1.119285 1.697200 12 C 3.026132 2.280840 3.378758 1.506925 2.280249 13 H 2.992984 2.889284 4.319523 2.153850 2.641376 14 H 4.035948 2.548310 3.764853 2.235245 2.780433 15 C 2.916455 2.325104 3.523320 3.023960 3.911848 16 C 2.140935 3.236649 3.359742 2.934402 3.740617 17 C 4.684690 2.721870 3.331998 4.737515 5.767212 18 H 2.896068 2.896781 4.376239 3.043064 3.719099 19 H 2.712138 3.976073 3.550682 3.715055 4.472041 20 H 5.391708 3.795554 4.233179 5.716824 6.714747 21 H 5.313982 2.252189 3.072920 4.932985 6.009039 22 O 4.178625 2.757835 4.079897 4.400820 5.324444 23 O 3.765446 2.803366 2.493340 3.898824 4.899754 11 12 13 14 15 11 H 0.000000 12 C 2.087972 0.000000 13 H 3.028690 1.111836 0.000000 14 H 2.440938 1.093473 1.770728 0.000000 15 C 3.723128 2.448155 2.329368 3.384804 0.000000 16 C 3.550051 3.123583 3.222019 4.177460 1.517182 17 C 5.030407 4.236852 4.445878 4.960437 2.285191 18 H 3.946327 2.301206 1.689323 3.186116 1.102049 19 H 4.149321 4.115555 4.309372 5.142043 2.511880 20 H 6.034970 5.283723 5.407357 6.036888 3.143654 21 H 5.063016 4.239438 4.588831 4.748380 2.794284 22 O 4.984344 3.696975 3.548276 4.480229 1.419100 23 O 4.090549 3.842125 4.243625 4.678943 2.246651 16 17 18 19 20 16 C 0.000000 17 C 2.599935 0.000000 18 H 2.260674 3.295974 0.000000 19 H 1.104284 2.758942 3.327673 0.000000 20 H 3.255194 1.093494 4.082958 3.137729 0.000000 21 H 3.374947 1.096629 3.731677 3.642871 1.843459 22 O 2.355144 1.472543 2.117310 2.950573 2.064987 23 O 1.776363 1.422503 3.338435 1.685594 2.105962 21 22 23 21 H 0.000000 22 O 2.104650 0.000000 23 O 2.063772 2.278786 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034360 -1.622402 0.074865 2 6 0 1.262686 -0.580515 -1.001948 3 6 0 0.239271 0.741911 0.818609 4 6 0 0.474036 -0.851309 1.088990 5 1 0 1.320863 -2.643963 0.074753 6 1 0 1.624000 -0.334509 -1.998013 7 1 0 -0.300518 1.081792 1.704488 8 1 0 0.278392 -1.181503 2.091812 9 6 0 2.308958 0.279566 -0.095798 10 1 0 3.271155 0.385032 -0.599517 11 1 0 2.623976 -0.275960 0.823416 12 6 0 1.550198 1.470873 0.429459 13 1 0 1.344743 2.181229 -0.400819 14 1 0 2.009428 2.050186 1.235182 15 6 0 -0.603945 0.919942 -0.595043 16 6 0 -0.330533 -0.471272 -1.135052 17 6 0 -2.386316 -0.095797 0.411698 18 1 0 -0.139176 1.781046 -1.101997 19 1 0 -0.729027 -1.487994 -1.299134 20 1 0 -3.359676 -0.445321 0.056546 21 1 0 -2.373105 0.235970 1.456854 22 8 0 -2.011893 1.032298 -0.457549 23 8 0 -1.346026 -1.043794 0.205268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1842293 1.1940779 1.0282480 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.0553974976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.012441 0.003120 0.021985 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.133884940079 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0036 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 -0.009360772 -0.025569148 0.005102636 2 6 -0.005208338 -0.007874630 0.017488091 3 6 0.015124500 0.015886332 0.007948790 4 6 -0.004446039 -0.000167889 -0.005181772 5 1 0.001905340 0.000732730 -0.000408347 6 1 0.000738037 0.029821219 0.014146394 7 1 -0.000318264 -0.005391853 -0.008937684 8 1 0.003519661 0.000419601 -0.000839288 9 6 -0.003759703 0.005973849 -0.012322864 10 1 0.003748514 -0.003745234 -0.011567987 11 1 -0.006126229 0.008609679 -0.001584327 12 6 0.009609565 -0.000281839 0.004526847 13 1 -0.005115500 -0.006383219 -0.001181601 14 1 -0.001680244 0.001924177 0.003429526 15 6 -0.001938532 0.003970910 0.014618788 16 6 -0.028375750 -0.030199807 0.017893913 17 6 -0.001287563 0.012110475 -0.002873179 18 1 0.016953068 -0.000685037 -0.007964946 19 1 0.018094518 0.019500860 -0.042433125 20 1 -0.000374807 0.001809727 -0.001541599 21 1 0.000738245 -0.000036260 0.000727192 22 8 -0.008245697 -0.011869563 0.006531484 23 8 0.005805990 -0.008555080 0.004423057 ------------------------------------------------------------------- Cartesian Forces: Max 0.042433125 RMS 0.011621390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015428125 RMS 0.004572756 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00468 0.00413 0.00895 0.01216 0.01508 Eigenvalues --- 0.01587 0.01922 0.02266 0.02557 0.02987 Eigenvalues --- 0.03141 0.03337 0.03356 0.03695 0.03962 Eigenvalues --- 0.04037 0.04268 0.04541 0.04959 0.05545 Eigenvalues --- 0.05738 0.06048 0.06627 0.07046 0.07459 Eigenvalues --- 0.07864 0.08067 0.08285 0.09008 0.09034 Eigenvalues --- 0.09536 0.09674 0.10966 0.11115 0.11659 Eigenvalues --- 0.13762 0.15303 0.17711 0.20436 0.22168 Eigenvalues --- 0.22786 0.23490 0.24089 0.25017 0.25117 Eigenvalues --- 0.25225 0.25309 0.25572 0.25895 0.26644 Eigenvalues --- 0.27017 0.27289 0.28431 0.29174 0.29921 Eigenvalues --- 0.30313 0.31570 0.32717 0.33549 0.34086 Eigenvalues --- 0.42403 0.48108 0.63706 Eigenvectors required to have negative eigenvalues: D60 D63 D66 D27 D39 1 -0.36131 -0.34100 -0.33760 0.18196 0.16696 D21 D40 D14 D36 D37 1 0.16633 0.16529 0.15708 0.15330 0.15163 RFO step: Lambda0=2.341379081D-03 Lambda=-4.56501943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.08112802 RMS(Int)= 0.00754853 Iteration 2 RMS(Cart)= 0.00709878 RMS(Int)= 0.00147811 Iteration 3 RMS(Cart)= 0.00007415 RMS(Int)= 0.00147619 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00147619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86416 0.00127 0.00000 0.01647 0.01771 2.88187 R2 2.63005 -0.00703 0.00000 -0.02221 -0.02135 2.60869 R3 2.00495 0.00016 0.00000 0.00626 0.00626 2.01121 R4 2.05556 0.00059 0.00000 0.00277 0.00277 2.05833 R5 3.07946 -0.00495 0.00000 -0.02820 -0.02867 3.05079 R6 3.02828 0.00813 0.00000 0.00907 0.00732 3.03560 R7 3.08585 -0.00849 0.00000 -0.06578 -0.06633 3.01952 R8 2.06290 0.00023 0.00000 0.00676 0.00676 2.06966 R9 2.92838 0.00502 0.00000 0.02387 0.02231 2.95068 R10 3.12869 -0.00902 0.00000 -0.06110 -0.05847 3.07023 R11 2.02911 -0.00062 0.00000 0.00204 0.00204 2.03115 R12 2.06204 0.00061 0.00000 0.00338 0.00338 2.06541 R13 2.11514 0.00012 0.00000 -0.00421 -0.00421 2.11093 R14 2.84768 0.00705 0.00000 0.05177 0.05090 2.89858 R15 2.10107 0.00083 0.00000 -0.00455 -0.00455 2.09652 R16 2.06637 0.00045 0.00000 0.00229 0.00229 2.06866 R17 2.86706 -0.00072 0.00000 -0.02277 -0.02221 2.84484 R18 2.08257 -0.00109 0.00000 0.00284 0.00284 2.08541 R19 2.68171 -0.00447 0.00000 -0.01310 -0.01274 2.66897 R20 2.08679 0.00460 0.00000 0.01465 0.01465 2.10144 R21 3.35684 0.00595 0.00000 0.03466 0.03459 3.39143 R22 2.06640 0.00015 0.00000 0.00495 0.00495 2.07135 R23 2.07233 0.00029 0.00000 0.00301 0.00301 2.07534 R24 2.78270 -0.00341 0.00000 -0.00584 -0.00584 2.77686 R25 2.68814 -0.00878 0.00000 -0.04374 -0.04397 2.64417 A1 1.76958 0.00406 0.00000 0.05355 0.05238 1.82196 A2 2.24098 -0.00241 0.00000 -0.03993 -0.03954 2.20144 A3 2.26823 -0.00127 0.00000 -0.01156 -0.01095 2.25728 A4 2.59844 -0.00327 0.00000 -0.10415 -0.10386 2.49458 A5 1.63532 -0.00379 0.00000 -0.03213 -0.03039 1.60493 A6 1.52688 0.00335 0.00000 0.06530 0.06387 1.59076 A7 1.74829 0.00391 0.00000 0.07078 0.06859 1.81688 A8 1.81189 -0.00008 0.00000 -0.00551 0.00019 1.81208 A9 2.27646 -0.00208 0.00000 -0.03634 -0.03926 2.23720 A10 1.81367 0.00188 0.00000 0.04584 0.04684 1.86051 A11 1.95943 -0.00406 0.00000 -0.05180 -0.05316 1.90627 A12 1.89601 0.00608 0.00000 0.06249 0.06361 1.95962 A13 2.06648 0.00034 0.00000 -0.00713 -0.00631 2.06017 A14 1.99061 -0.00274 0.00000 -0.04677 -0.04777 1.94284 A15 1.73741 -0.00113 0.00000 -0.00088 -0.00203 1.73539 A16 2.06893 0.00176 0.00000 -0.00101 -0.00394 2.06499 A17 2.19384 -0.00070 0.00000 -0.00512 -0.00367 2.19017 A18 2.01360 -0.00090 0.00000 0.00608 0.00757 2.02117 A19 1.93957 0.00111 0.00000 -0.00570 -0.00219 1.93738 A20 1.95564 -0.00217 0.00000 -0.03564 -0.03663 1.91901 A21 1.86271 -0.00150 0.00000 0.03982 0.03587 1.89858 A22 1.75067 0.00062 0.00000 0.03928 0.03874 1.78941 A23 2.12762 0.00113 0.00000 -0.04543 -0.04481 2.08281 A24 1.82123 0.00054 0.00000 0.00244 0.00496 1.82620 A25 1.71288 0.00284 0.00000 0.04637 0.04097 1.75385 A26 1.90896 0.00055 0.00000 0.00723 0.00561 1.91457 A27 2.00365 -0.00198 0.00000 -0.03113 -0.02845 1.97520 A28 1.91542 0.00017 0.00000 0.01174 0.01301 1.92842 A29 1.86437 0.00007 0.00000 0.00699 0.00692 1.87128 A30 1.68456 0.00009 0.00000 0.01370 0.01419 1.69875 A31 1.83590 0.00323 0.00000 0.04234 0.04065 1.87655 A32 2.01649 -0.00108 0.00000 -0.03082 -0.02984 1.98665 A33 2.06776 -0.00055 0.00000 -0.01227 -0.01241 2.05535 A34 1.86072 0.00399 0.00000 0.04571 0.04549 1.90621 A35 1.98354 -0.00501 0.00000 -0.05213 -0.05176 1.93178 A36 1.78453 0.00369 0.00000 0.03602 0.03396 1.81849 A37 1.88425 0.00128 0.00000 0.00565 0.00589 1.89014 A38 2.07569 0.00076 0.00000 -0.00018 -0.00152 2.07417 A39 2.55371 -0.00320 0.00000 -0.05369 -0.05305 2.50066 A40 1.49468 -0.00445 0.00000 -0.03987 -0.03958 1.45510 A41 1.16916 0.00436 0.00000 -0.01209 -0.01241 1.15676 A42 2.00090 0.00078 0.00000 0.00051 0.00047 2.00137 A43 1.85405 -0.00032 0.00000 -0.00629 -0.00593 1.84813 A44 1.97231 0.00025 0.00000 0.00562 0.00576 1.97807 A45 1.90473 -0.00048 0.00000 -0.00739 -0.00764 1.89709 A46 1.90828 -0.00165 0.00000 -0.00086 -0.00085 1.90743 A47 1.81206 0.00154 0.00000 0.00847 0.00815 1.82021 A48 1.82225 -0.00011 0.00000 -0.02139 -0.02130 1.80094 A49 1.88891 0.00139 0.00000 0.01536 0.01500 1.90391 A50 3.71652 0.00086 0.00000 0.01524 0.01252 3.72905 A51 2.19280 -0.00081 0.00000 -0.02955 -0.02974 2.16306 D1 3.12751 0.00275 0.00000 0.04308 0.04603 -3.10965 D2 1.09068 0.00451 0.00000 0.04681 0.04580 1.13648 D3 -1.18465 0.00642 0.00000 0.08004 0.08245 -1.10220 D4 0.07951 -0.00125 0.00000 0.02060 0.02276 0.10227 D5 -1.95732 0.00050 0.00000 0.02433 0.02253 -1.93479 D6 2.05054 0.00242 0.00000 0.05756 0.05918 2.10972 D7 0.01890 -0.00083 0.00000 -0.03696 -0.03730 -0.01841 D8 -2.99126 -0.00223 0.00000 -0.03700 -0.03754 -3.02880 D9 3.06479 0.00318 0.00000 -0.01607 -0.01504 3.04975 D10 0.05463 0.00178 0.00000 -0.01612 -0.01528 0.03935 D11 2.14297 0.00533 0.00000 0.16829 0.16787 2.31084 D12 0.20019 0.00517 0.00000 0.14406 0.14301 0.34319 D13 -1.78312 0.00648 0.00000 0.13631 0.13600 -1.64712 D14 -0.51036 0.00904 0.00000 0.26766 0.26819 -0.24217 D15 -2.45314 0.00888 0.00000 0.24344 0.24333 -2.20981 D16 1.84674 0.01020 0.00000 0.23569 0.23632 2.08306 D17 -2.57216 0.00638 0.00000 0.22454 0.22290 -2.34927 D18 1.76824 0.00622 0.00000 0.20031 0.19803 1.96627 D19 -0.21507 0.00753 0.00000 0.19256 0.19103 -0.02404 D20 1.94805 -0.01043 0.00000 -0.10753 -0.11021 1.83783 D21 -0.92998 -0.01327 0.00000 -0.06986 -0.07070 -1.00068 D22 0.34619 -0.00749 0.00000 -0.08115 -0.08249 0.26370 D23 -1.70583 -0.01258 0.00000 -0.19499 -0.19539 -1.90122 D24 1.69933 -0.01543 0.00000 -0.15732 -0.15588 1.54345 D25 2.97549 -0.00964 0.00000 -0.16861 -0.16766 2.80783 D26 0.32989 -0.00831 0.00000 -0.12101 -0.12201 0.20788 D27 -2.54814 -0.01115 0.00000 -0.08334 -0.08250 -2.63063 D28 -1.27197 -0.00537 0.00000 -0.09463 -0.09428 -1.36625 D29 3.03655 0.00137 0.00000 -0.02078 -0.01934 3.01722 D30 -0.22311 0.00263 0.00000 -0.02151 -0.01986 -0.24297 D31 -0.99306 0.00052 0.00000 -0.03014 -0.02902 -1.02208 D32 2.03047 0.00178 0.00000 -0.03087 -0.02955 2.00092 D33 0.91106 0.00050 0.00000 -0.02264 -0.02567 0.88539 D34 -2.34860 0.00175 0.00000 -0.02338 -0.02620 -2.37480 D35 0.41146 0.00337 0.00000 0.14006 0.13934 0.55080 D36 2.40698 0.00502 0.00000 0.17622 0.17512 2.58210 D37 -1.78134 0.00419 0.00000 0.16962 0.16908 -1.61226 D38 2.52540 0.00270 0.00000 0.15265 0.15299 2.67838 D39 -1.76227 0.00434 0.00000 0.18881 0.18876 -1.57351 D40 0.33259 0.00351 0.00000 0.18220 0.18273 0.51532 D41 -1.59164 -0.00146 0.00000 0.08846 0.08813 -1.50351 D42 0.40388 0.00018 0.00000 0.12462 0.12391 0.52779 D43 2.49874 -0.00065 0.00000 0.11801 0.11788 2.61662 D44 -0.30537 0.00039 0.00000 0.02616 0.02759 -0.27777 D45 -2.43271 -0.00003 0.00000 0.02120 0.02187 -2.41083 D46 1.64819 0.00469 0.00000 0.07680 0.07785 1.72604 D47 -2.31892 -0.00432 0.00000 -0.04425 -0.04319 -2.36211 D48 1.83692 -0.00473 0.00000 -0.04922 -0.04891 1.78802 D49 -0.36537 -0.00001 0.00000 0.00639 0.00707 -0.35829 D50 1.74591 -0.00245 0.00000 -0.00927 -0.00984 1.73606 D51 -0.38143 -0.00287 0.00000 -0.01423 -0.01556 -0.39700 D52 -2.58372 0.00185 0.00000 0.04137 0.04042 -2.54331 D53 0.75175 -0.00281 0.00000 -0.12649 -0.13038 0.62138 D54 -1.23866 -0.00477 0.00000 -0.15940 -0.16091 -1.39957 D55 3.00468 -0.00173 0.00000 -0.13382 -0.13687 2.86781 D56 1.01427 -0.00369 0.00000 -0.16673 -0.16740 0.84686 D57 -1.32140 0.00009 0.00000 -0.10525 -0.10746 -1.42885 D58 2.97137 -0.00187 0.00000 -0.13816 -0.13799 2.83339 D59 -0.89322 0.00166 0.00000 -0.01121 -0.00757 -0.90078 D60 1.78511 0.00953 0.00000 -0.03978 -0.03803 1.74708 D61 1.17808 0.00164 0.00000 -0.01845 -0.01704 1.16104 D62 1.04797 0.00537 0.00000 0.04348 0.04527 1.09323 D63 -2.55689 0.01324 0.00000 0.01491 0.01481 -2.54208 D64 3.11926 0.00535 0.00000 0.03624 0.03579 -3.12813 D65 -2.97252 0.00161 0.00000 0.00309 0.00463 -2.96789 D66 -0.29419 0.00949 0.00000 -0.02547 -0.02583 -0.32002 D67 -0.90122 0.00160 0.00000 -0.00415 -0.00484 -0.90607 D68 -0.86906 -0.00336 0.00000 -0.03243 -0.03188 -0.90095 D69 0.97910 -0.00141 0.00000 -0.00322 -0.00281 0.97629 D70 -2.99399 -0.00274 0.00000 -0.02218 -0.02278 -3.01677 D71 2.39318 0.00163 0.00000 0.02518 0.02370 2.41687 D72 0.62009 -0.00017 0.00000 0.00589 0.00645 0.62654 D73 -2.17063 0.00506 0.00000 0.02601 0.02516 -2.14547 D74 -2.52151 0.00281 0.00000 0.02876 0.02877 -2.49274 D75 1.59570 0.00235 0.00000 0.03635 0.03621 1.63191 D76 -0.43771 0.00368 0.00000 0.03632 0.03649 -0.40122 D77 1.85434 -0.00188 0.00000 -0.02289 -0.02322 1.83112 D78 -2.17770 -0.00200 0.00000 -0.01845 -0.01869 -2.19640 D79 -0.14678 -0.00251 0.00000 -0.02298 -0.02369 -0.17047 Item Value Threshold Converged? Maximum Force 0.015428 0.000450 NO RMS Force 0.004573 0.000300 NO Maximum Displacement 0.400727 0.001800 NO RMS Displacement 0.083185 0.001200 NO Predicted change in Energy=-3.706855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360847 1.254410 -0.414320 2 6 0 2.202693 1.233639 -1.930972 3 6 0 2.765576 -1.127494 -1.259342 4 6 0 2.681468 -0.047275 -0.084942 5 1 0 2.184470 2.087799 0.223693 6 1 0 1.993044 1.867413 -2.791659 7 1 0 3.153630 -2.048066 -0.810500 8 1 0 2.771977 -0.433988 0.913828 9 6 0 0.919759 0.257945 -1.839226 10 1 0 0.101996 0.626273 -2.463869 11 1 0 0.479868 0.302140 -0.813381 12 6 0 1.390777 -1.193290 -1.996683 13 1 0 1.551899 -1.435301 -3.067338 14 1 0 0.719693 -1.956284 -1.589464 15 6 0 3.703430 -0.628931 -2.488772 16 6 0 3.746069 0.829657 -2.118619 17 6 0 5.465190 -0.847478 -1.092575 18 1 0 3.194929 -0.906238 -3.428107 19 1 0 4.372470 1.606981 -1.628707 20 1 0 6.526728 -0.588423 -1.179097 21 1 0 5.255353 -1.712156 -0.448841 22 8 0 5.013680 -1.155206 -2.456662 23 8 0 4.662525 0.228415 -0.697548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525017 0.000000 3 C 2.559557 2.518506 0.000000 4 C 1.380461 2.297345 1.597861 0.000000 5 H 1.064287 2.317866 3.588201 2.213776 0.000000 6 H 2.482498 1.089222 3.451705 3.386189 3.029450 7 H 3.419329 3.595738 1.095216 2.180031 4.371980 8 H 2.187165 3.346334 2.281153 1.074840 2.679712 9 C 2.258325 1.614409 2.379652 2.504853 3.033726 10 H 3.114100 2.250733 3.408995 3.573044 3.700777 11 H 2.145727 2.254956 2.732617 2.345156 2.677642 12 C 3.071831 2.559983 1.561434 2.575653 4.040491 13 H 3.863605 2.972895 2.199229 3.478107 4.862434 14 H 3.792480 3.534336 2.231930 3.123534 4.667731 15 C 3.106904 2.456119 1.624694 2.676028 4.128599 16 C 2.236937 1.606369 2.351629 2.457280 3.083494 17 C 3.809843 3.959526 2.719216 3.066717 4.594729 18 H 3.800922 2.793747 2.221900 3.489729 4.829175 19 H 2.376062 2.222315 3.193100 2.824759 2.906875 20 H 4.619035 4.752106 3.800434 4.034357 5.290103 21 H 4.144861 4.493680 2.682859 3.086929 4.931763 22 O 4.124916 3.726202 2.547216 3.505962 5.070090 23 O 2.535864 2.929605 2.398440 2.091860 3.232144 6 7 8 9 10 6 H 0.000000 7 H 4.539045 0.000000 8 H 4.431006 2.392533 0.000000 9 C 2.156261 3.371371 3.389511 0.000000 10 H 2.285594 4.381574 4.434162 1.092970 0.000000 11 H 2.941661 3.559843 2.962920 1.117057 1.723938 12 C 3.219103 2.290267 3.309883 1.533862 2.278164 13 H 3.343431 2.834491 4.282628 2.185164 2.591618 14 H 4.205634 2.557197 3.577111 2.237234 2.795664 15 C 3.041199 2.265573 3.533170 2.992871 3.813985 16 C 2.145464 3.216124 3.426570 2.897057 3.666038 17 C 4.723697 2.619979 3.383788 4.737128 5.728546 18 H 3.089132 2.856107 4.387973 3.009363 3.583934 19 H 2.661194 3.938833 3.632026 3.712874 4.460520 20 H 5.402386 3.693808 4.301435 5.708783 6.663581 21 H 5.380035 2.158906 3.107689 4.961032 6.007136 22 O 4.286337 2.639476 4.111640 4.374746 5.224783 23 O 3.767989 2.733475 2.570891 3.913131 4.906792 11 12 13 14 15 11 H 0.000000 12 C 2.113355 0.000000 13 H 3.041098 1.109429 0.000000 14 H 2.400063 1.094687 1.774289 0.000000 15 C 3.750357 2.430847 2.369400 3.387227 0.000000 16 C 3.556682 3.107183 3.293097 4.147339 1.505427 17 C 5.123768 4.187821 4.422564 4.898581 2.258523 18 H 3.958349 2.320849 1.763409 3.257300 1.103550 19 H 4.185656 4.106997 4.390987 5.103056 2.487293 20 H 6.123019 5.235677 5.388097 5.980059 3.112540 21 H 5.195723 4.195234 4.544090 4.683250 2.782654 22 O 5.037825 3.652185 3.526373 4.453322 1.412357 23 O 4.184910 3.796490 4.249688 4.595035 2.205309 16 17 18 19 20 16 C 0.000000 17 C 2.611690 0.000000 18 H 2.243178 3.257645 0.000000 19 H 1.112036 2.739679 3.307675 0.000000 20 H 3.259711 1.096111 4.032361 3.108500 0.000000 21 H 3.395130 1.098223 3.710914 3.631561 1.847281 22 O 2.379242 1.469453 2.076908 2.954037 2.059789 23 O 1.794666 1.399236 3.301095 1.688678 2.091498 21 22 23 21 H 0.000000 22 O 2.097604 0.000000 23 O 2.044288 2.265435 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148050 -1.557791 0.162757 2 6 0 1.295253 -0.595769 -1.011348 3 6 0 0.158331 0.710006 0.817650 4 6 0 0.511274 -0.815337 1.136898 5 1 0 1.528147 -2.550669 0.212021 6 1 0 1.656806 -0.524357 -2.036328 7 1 0 -0.448057 1.072601 1.654500 8 1 0 0.327093 -1.136913 2.145831 9 6 0 2.292426 0.359572 -0.175114 10 1 0 3.176160 0.615571 -0.765081 11 1 0 2.729798 -0.204805 0.683956 12 6 0 1.472327 1.480856 0.475187 13 1 0 1.255162 2.280888 -0.262119 14 1 0 1.930719 1.959124 1.346667 15 6 0 -0.625008 0.878141 -0.595765 16 6 0 -0.300198 -0.479992 -1.158157 17 6 0 -2.384626 -0.147850 0.379947 18 1 0 -0.202760 1.760477 -1.106659 19 1 0 -0.711339 -1.501189 -1.315465 20 1 0 -3.347266 -0.508516 -0.000453 21 1 0 -2.398134 0.173923 1.429886 22 8 0 -2.025369 1.002611 -0.460687 23 8 0 -1.337542 -1.056006 0.188301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1909109 1.1821628 1.0342308 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.8712335544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.003862 0.002557 -0.014983 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.101928808989 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0027 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 0.004897422 -0.016834331 0.000720109 2 6 0.003520027 -0.016533056 0.019760359 3 6 -0.009604115 0.009095644 0.002973701 4 6 -0.005621247 0.001381688 -0.006091454 5 1 0.002272187 0.000669924 -0.000281195 6 1 -0.000531823 0.021636071 0.016656407 7 1 -0.002983427 -0.004584893 -0.005919860 8 1 0.003514923 0.000863778 -0.000339901 9 6 0.002005334 -0.005302540 -0.018602643 10 1 0.004179366 -0.005131741 -0.008045014 11 1 -0.007442873 0.006001865 -0.003501081 12 6 0.008350672 0.008066699 0.007327322 13 1 -0.004456698 -0.003979162 0.001008473 14 1 -0.001738660 0.002427177 0.001823115 15 6 -0.006719435 0.001870844 -0.003645912 16 6 -0.026930670 -0.019547756 0.028432852 17 6 0.010914022 0.004487477 -0.001771519 18 1 0.012486369 -0.000781165 -0.007175998 19 1 0.012894313 0.015627371 -0.041207643 20 1 -0.000293823 0.001217892 -0.000886484 21 1 0.001761878 -0.000854119 0.001293968 22 8 -0.003801969 -0.008462886 0.004484231 23 8 0.003328226 0.008665220 0.012988167 ------------------------------------------------------------------- Cartesian Forces: Max 0.041207643 RMS 0.010564973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014070922 RMS 0.004076226 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00379 0.00405 0.00884 0.01262 0.01515 Eigenvalues --- 0.01588 0.01911 0.02328 0.02575 0.02984 Eigenvalues --- 0.03139 0.03335 0.03456 0.03697 0.03978 Eigenvalues --- 0.04072 0.04281 0.04603 0.04984 0.05586 Eigenvalues --- 0.05740 0.06084 0.06663 0.07085 0.07519 Eigenvalues --- 0.07914 0.08144 0.08437 0.09012 0.09094 Eigenvalues --- 0.09582 0.09682 0.11139 0.11244 0.12010 Eigenvalues --- 0.14196 0.15507 0.17867 0.20473 0.22226 Eigenvalues --- 0.22781 0.23593 0.24186 0.25056 0.25126 Eigenvalues --- 0.25262 0.25324 0.25631 0.25948 0.26650 Eigenvalues --- 0.27117 0.27321 0.28500 0.29217 0.29983 Eigenvalues --- 0.30624 0.31726 0.32768 0.33661 0.34217 Eigenvalues --- 0.42564 0.48318 0.63960 Eigenvectors required to have negative eigenvalues: D63 D60 D66 D24 D27 1 -0.35460 -0.34712 -0.32159 0.30855 0.30795 D21 D25 D28 D73 D15 1 0.24667 0.18973 0.18913 -0.15261 -0.14261 RFO step: Lambda0=4.037112059D-02 Lambda=-1.00787499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.05926316 RMS(Int)= 0.03872349 Iteration 2 RMS(Cart)= 0.01925436 RMS(Int)= 0.00702323 Iteration 3 RMS(Cart)= 0.00345154 RMS(Int)= 0.00449360 Iteration 4 RMS(Cart)= 0.00005027 RMS(Int)= 0.00449316 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00449316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88187 -0.00193 0.00000 0.00714 0.00723 2.88910 R2 2.60869 -0.00880 0.00000 -0.00818 -0.00838 2.60031 R3 2.01121 -0.00002 0.00000 0.00128 0.00128 2.01249 R4 2.05833 -0.00047 0.00000 -0.00114 -0.00114 2.05719 R5 3.05079 -0.00103 0.00000 -0.01162 -0.01151 3.03928 R6 3.03560 -0.00268 0.00000 0.01564 0.01729 3.05289 R7 3.01952 -0.00659 0.00000 -0.01682 -0.01701 3.00250 R8 2.06966 0.00037 0.00000 0.00328 0.00328 2.07294 R9 2.95068 -0.00269 0.00000 -0.00537 -0.00598 2.94470 R10 3.07023 0.00015 0.00000 0.00055 -0.00016 3.07007 R11 2.03115 -0.00033 0.00000 0.00112 0.00112 2.03228 R12 2.06541 -0.00026 0.00000 -0.00069 -0.00069 2.06472 R13 2.11093 -0.00005 0.00000 -0.00037 -0.00037 2.11056 R14 2.89858 -0.00706 0.00000 -0.00319 -0.00423 2.89435 R15 2.09652 -0.00075 0.00000 -0.00159 -0.00159 2.09493 R16 2.06866 0.00005 0.00000 0.00101 0.00101 2.06967 R17 2.84484 0.00337 0.00000 -0.01212 -0.01528 2.82957 R18 2.08541 0.00055 0.00000 0.00449 0.00449 2.08990 R19 2.66897 0.00321 0.00000 -0.00861 -0.00700 2.66197 R20 2.10144 0.00003 0.00000 0.01823 0.01823 2.11968 R21 3.39143 0.00951 0.00000 0.19865 0.19623 3.58766 R22 2.07135 0.00007 0.00000 0.00185 0.00185 2.07320 R23 2.07534 0.00109 0.00000 0.00212 0.00212 2.07746 R24 2.77686 0.00602 0.00000 0.02082 0.02487 2.80173 R25 2.64417 0.00616 0.00000 -0.02513 -0.02346 2.62071 A1 1.82196 0.00053 0.00000 0.00371 0.00300 1.82496 A2 2.20144 -0.00027 0.00000 -0.00484 -0.00445 2.19699 A3 2.25728 -0.00031 0.00000 0.00099 0.00133 2.25861 A4 2.49458 -0.00381 0.00000 -0.00862 -0.00966 2.48492 A5 1.60493 0.00405 0.00000 0.00738 0.00805 1.61298 A6 1.59076 -0.00131 0.00000 -0.02842 -0.02908 1.56167 A7 1.81688 -0.00060 0.00000 0.02937 0.02886 1.84574 A8 1.81208 0.00006 0.00000 -0.01765 -0.01847 1.79362 A9 2.23720 0.00182 0.00000 0.02201 0.02294 2.26014 A10 1.86051 0.00073 0.00000 0.01746 0.01733 1.87784 A11 1.90627 0.00226 0.00000 0.01440 0.01560 1.92187 A12 1.95962 -0.00136 0.00000 -0.01374 -0.01479 1.94483 A13 2.06017 -0.00170 0.00000 -0.01869 -0.01914 2.04103 A14 1.94284 0.00050 0.00000 -0.00796 -0.00673 1.93611 A15 1.73539 -0.00059 0.00000 0.00624 0.00532 1.74071 A16 2.06499 0.00158 0.00000 -0.01166 -0.01268 2.05230 A17 2.19017 -0.00098 0.00000 0.00021 0.00067 2.19084 A18 2.02117 -0.00048 0.00000 0.00860 0.00886 2.03003 A19 1.93738 0.00099 0.00000 -0.00085 -0.00042 1.93696 A20 1.91901 -0.00052 0.00000 -0.00286 -0.00278 1.91622 A21 1.89858 0.00078 0.00000 -0.00215 -0.00301 1.89557 A22 1.78941 -0.00021 0.00000 0.01487 0.01473 1.80414 A23 2.08281 -0.00047 0.00000 -0.00068 -0.00082 2.08199 A24 1.82620 -0.00082 0.00000 -0.00814 -0.00747 1.81873 A25 1.75385 0.00078 0.00000 0.00447 0.00398 1.75783 A26 1.91457 0.00018 0.00000 0.00087 0.00083 1.91539 A27 1.97520 0.00019 0.00000 -0.00397 -0.00373 1.97147 A28 1.92842 0.00056 0.00000 0.01115 0.01069 1.93912 A29 1.87128 -0.00012 0.00000 -0.00390 -0.00395 1.86734 A30 1.69875 0.00101 0.00000 -0.00143 -0.00052 1.69823 A31 1.87655 -0.00121 0.00000 0.00517 0.00415 1.88070 A32 1.98665 0.00390 0.00000 0.00114 0.00276 1.98940 A33 2.05535 0.00111 0.00000 -0.00473 -0.00229 2.05305 A34 1.90621 -0.00288 0.00000 0.03373 0.02802 1.93423 A35 1.93178 -0.00121 0.00000 -0.03032 -0.02858 1.90320 A36 1.81849 -0.00279 0.00000 -0.03918 -0.04312 1.77538 A37 1.89014 0.00248 0.00000 -0.08990 -0.10145 1.78869 A38 2.07417 0.00235 0.00000 0.05207 0.04748 2.12165 A39 2.50066 0.00340 0.00000 0.00405 -0.03703 2.46363 A40 1.45510 0.00435 0.00000 -0.04597 -0.04012 1.41498 A41 1.15676 0.00091 0.00000 -0.12287 -0.10279 1.05397 A42 2.00137 -0.00026 0.00000 -0.00386 -0.00415 1.99722 A43 1.84813 0.00036 0.00000 -0.01069 -0.00972 1.83841 A44 1.97807 0.00024 0.00000 0.01002 0.01058 1.98865 A45 1.89709 0.00008 0.00000 -0.02096 -0.02276 1.87433 A46 1.90743 -0.00040 0.00000 0.01811 0.01690 1.92433 A47 1.82021 0.00004 0.00000 0.00520 0.00650 1.82671 A48 1.80094 0.00490 0.00000 0.00737 0.00846 1.80941 A49 1.90391 -0.00372 0.00000 -0.01489 -0.02060 1.88331 A50 3.72905 0.00098 0.00000 0.00050 0.00025 3.72929 A51 2.16306 -0.00119 0.00000 -0.00817 -0.00753 2.15553 D1 -3.10965 -0.00014 0.00000 0.08425 0.08422 -3.02542 D2 1.13648 -0.00245 0.00000 0.02634 0.02704 1.16352 D3 -1.10220 -0.00441 0.00000 0.00558 0.00531 -1.09689 D4 0.10227 0.00062 0.00000 0.08605 0.08572 0.18800 D5 -1.93479 -0.00168 0.00000 0.02814 0.02854 -1.90625 D6 2.10972 -0.00364 0.00000 0.00739 0.00681 2.11653 D7 -0.01841 0.00098 0.00000 -0.03152 -0.03198 -0.05039 D8 -3.02880 -0.00016 0.00000 -0.00482 -0.00548 -3.03428 D9 3.04975 0.00018 0.00000 -0.03372 -0.03388 3.01587 D10 0.03935 -0.00096 0.00000 -0.00703 -0.00738 0.03198 D11 2.31084 0.00460 0.00000 0.02812 0.02820 2.33903 D12 0.34319 0.00461 0.00000 0.01227 0.01224 0.35543 D13 -1.64712 0.00544 0.00000 0.02467 0.02421 -1.62291 D14 -0.24217 0.00709 0.00000 0.02120 0.02123 -0.22094 D15 -2.20981 0.00710 0.00000 0.00536 0.00527 -2.20454 D16 2.08306 0.00793 0.00000 0.01776 0.01724 2.10031 D17 -2.34927 0.00626 0.00000 -0.00062 -0.00113 -2.35040 D18 1.96627 0.00627 0.00000 -0.01646 -0.01709 1.94918 D19 -0.02404 0.00710 0.00000 -0.00406 -0.00512 -0.02915 D20 1.83783 -0.00250 0.00000 0.03559 0.03705 1.87488 D21 -1.00068 -0.00928 0.00000 0.27309 0.26823 -0.73245 D22 0.26370 -0.00664 0.00000 0.09770 0.09897 0.36267 D23 -1.90122 -0.00729 0.00000 0.00579 0.00798 -1.89324 D24 1.54345 -0.01407 0.00000 0.24330 0.23917 1.78262 D25 2.80783 -0.01144 0.00000 0.06791 0.06990 2.87774 D26 0.20788 -0.00675 0.00000 0.04714 0.04906 0.25694 D27 -2.63063 -0.01352 0.00000 0.28465 0.28024 -2.35039 D28 -1.36625 -0.01089 0.00000 0.10926 0.11098 -1.25527 D29 3.01722 0.00099 0.00000 0.01905 0.01860 3.03581 D30 -0.24297 0.00196 0.00000 -0.00553 -0.00588 -0.24885 D31 -1.02208 0.00086 0.00000 0.01716 0.01722 -1.00487 D32 2.00092 0.00183 0.00000 -0.00742 -0.00726 1.99366 D33 0.88539 0.00072 0.00000 0.02558 0.02449 0.90988 D34 -2.37480 0.00169 0.00000 0.00100 0.00001 -2.37478 D35 0.55080 -0.00024 0.00000 0.02480 0.02519 0.57599 D36 2.58210 0.00085 0.00000 0.03992 0.03959 2.62169 D37 -1.61226 0.00095 0.00000 0.03297 0.03272 -1.57953 D38 2.67838 0.00140 0.00000 0.04673 0.04744 2.72582 D39 -1.57351 0.00248 0.00000 0.06186 0.06183 -1.51167 D40 0.51532 0.00258 0.00000 0.05491 0.05497 0.57029 D41 -1.50351 0.00074 0.00000 0.03188 0.03338 -1.47013 D42 0.52779 0.00182 0.00000 0.04700 0.04778 0.57557 D43 2.61662 0.00193 0.00000 0.04005 0.04091 2.65753 D44 -0.27777 -0.00172 0.00000 0.02048 0.02327 -0.25451 D45 -2.41083 -0.00298 0.00000 0.02455 0.02459 -2.38625 D46 1.72604 -0.00312 0.00000 0.05878 0.05620 1.78224 D47 -2.36211 -0.00207 0.00000 0.01303 0.01579 -2.34632 D48 1.78802 -0.00333 0.00000 0.01709 0.01711 1.80513 D49 -0.35829 -0.00347 0.00000 0.05132 0.04872 -0.30957 D50 1.73606 0.00004 0.00000 0.03509 0.03826 1.77432 D51 -0.39700 -0.00122 0.00000 0.03916 0.03958 -0.35742 D52 -2.54331 -0.00137 0.00000 0.07338 0.07119 -2.47212 D53 0.62138 -0.00285 0.00000 -0.03032 -0.03047 0.59090 D54 -1.39957 -0.00366 0.00000 -0.03787 -0.03767 -1.43723 D55 2.86781 -0.00106 0.00000 -0.03429 -0.03478 2.83303 D56 0.84686 -0.00187 0.00000 -0.04183 -0.04197 0.80489 D57 -1.42885 -0.00218 0.00000 -0.02178 -0.02204 -1.45089 D58 2.83339 -0.00299 0.00000 -0.02932 -0.02923 2.80416 D59 -0.90078 0.00298 0.00000 -0.04257 -0.04418 -0.94497 D60 1.74708 0.01263 0.00000 -0.47024 -0.46563 1.28145 D61 1.16104 0.00637 0.00000 0.00067 -0.00174 1.15930 D62 1.09323 0.00259 0.00000 -0.03911 -0.04044 1.05279 D63 -2.54208 0.01224 0.00000 -0.46678 -0.46189 -3.00398 D64 -3.12813 0.00598 0.00000 0.00414 0.00200 -3.12613 D65 -2.96789 -0.00086 0.00000 -0.05448 -0.05673 -3.02462 D66 -0.32002 0.00880 0.00000 -0.48214 -0.47818 -0.79821 D67 -0.90607 0.00253 0.00000 -0.01123 -0.01429 -0.92036 D68 -0.90095 -0.00579 0.00000 0.01859 0.01851 -0.88244 D69 0.97629 -0.00426 0.00000 0.03679 0.03572 1.01201 D70 -3.01677 -0.00607 0.00000 0.03364 0.03218 -2.98458 D71 2.41687 0.00040 0.00000 -0.06391 -0.06375 2.35312 D72 0.62654 0.00124 0.00000 0.00536 0.01042 0.63696 D73 -2.14547 0.00298 0.00000 -0.25062 -0.27115 -2.41661 D74 -2.49274 0.00235 0.00000 0.00498 0.00534 -2.48740 D75 1.63191 0.00241 0.00000 0.02788 0.02820 1.66011 D76 -0.40122 0.00281 0.00000 0.01395 0.01595 -0.38526 D77 1.83112 -0.00186 0.00000 -0.01213 -0.01302 1.81810 D78 -2.19640 -0.00236 0.00000 0.00597 0.00476 -2.19164 D79 -0.17047 -0.00243 0.00000 -0.00729 -0.01043 -0.18090 Item Value Threshold Converged? Maximum Force 0.014071 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.526303 0.001800 NO RMS Displacement 0.071324 0.001200 NO Predicted change in Energy= 2.791433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335464 1.285236 -0.447388 2 6 0 2.181231 1.231098 -1.967468 3 6 0 2.778866 -1.084009 -1.243013 4 6 0 2.701146 0.007458 -0.091004 5 1 0 2.125007 2.125774 0.171768 6 1 0 2.004514 1.858912 -2.839080 7 1 0 3.186317 -2.002380 -0.802691 8 1 0 2.807530 -0.354125 0.916219 9 6 0 0.911033 0.249194 -1.871832 10 1 0 0.106856 0.584508 -2.531110 11 1 0 0.456051 0.317462 -0.854135 12 6 0 1.403693 -1.197908 -1.966984 13 1 0 1.559982 -1.497738 -3.022751 14 1 0 0.744178 -1.946924 -1.515850 15 6 0 3.699855 -0.575770 -2.481086 16 6 0 3.750627 0.871127 -2.099061 17 6 0 5.493517 -0.905596 -1.123268 18 1 0 3.178712 -0.840382 -3.419948 19 1 0 4.221256 1.560975 -1.350199 20 1 0 6.558278 -0.667269 -1.237664 21 1 0 5.291432 -1.817991 -0.544254 22 8 0 4.992872 -1.134390 -2.499912 23 8 0 4.729653 0.147279 -0.642392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528843 0.000000 3 C 2.538297 2.498344 0.000000 4 C 1.376027 2.299722 1.588857 0.000000 5 H 1.064965 2.319469 3.568171 2.210938 0.000000 6 H 2.481698 1.088617 3.436253 3.386015 3.025052 7 H 3.414471 3.580822 1.096953 2.186628 4.372369 8 H 2.183982 3.349752 2.279437 1.075434 2.677676 9 C 2.265265 1.608317 2.379420 2.536589 3.028463 10 H 3.130433 2.244728 3.403348 3.607970 3.708636 11 H 2.152725 2.247329 2.740587 2.391427 2.666062 12 C 3.056693 2.550419 1.558270 2.579843 4.017638 13 H 3.870247 2.991006 2.196432 3.487551 4.863542 14 H 3.757747 3.516945 2.226884 3.111192 4.619699 15 C 3.075848 2.415533 1.624609 2.655197 4.100747 16 C 2.214091 1.615519 2.345143 2.424795 3.061609 17 C 3.902545 4.031051 2.723142 3.113933 4.713087 18 H 3.750391 2.719503 2.226719 3.468252 4.775856 19 H 2.108865 2.156744 3.014618 2.511916 2.651348 20 H 4.719001 4.826485 3.802323 4.080142 5.426001 21 H 4.286858 4.582121 2.709240 3.201138 5.108055 22 O 4.138752 3.712729 2.546401 3.515490 5.098156 23 O 2.658029 3.070008 2.383776 2.106756 3.370680 6 7 8 9 10 6 H 0.000000 7 H 4.522512 0.000000 8 H 4.432228 2.411405 0.000000 9 C 2.173122 3.374842 3.425481 0.000000 10 H 2.306524 4.377500 4.478700 1.092605 0.000000 11 H 2.951917 3.583108 3.019046 1.116860 1.733637 12 C 3.235071 2.276071 3.315959 1.531623 2.275310 13 H 3.390935 2.797909 4.287156 2.190324 2.586317 14 H 4.221820 2.544742 3.565023 2.231030 2.800908 15 C 2.988314 2.261846 3.519525 2.971411 3.776029 16 C 2.138284 3.202510 3.388597 2.915772 3.680474 17 C 4.770708 2.574661 3.417331 4.784667 5.763553 18 H 3.000389 2.863622 4.379105 2.954015 3.500949 19 H 2.686909 3.750782 3.286774 3.598673 4.390482 20 H 5.448201 3.652649 4.336517 5.756166 6.697820 21 H 5.439639 2.128920 3.231973 5.022311 6.049746 22 O 4.243251 2.626330 4.129708 4.355479 5.179647 23 O 3.896346 2.651154 2.524921 4.012950 5.012852 11 12 13 14 15 11 H 0.000000 12 C 2.105423 0.000000 13 H 3.035870 1.108588 0.000000 14 H 2.376621 1.095220 1.771455 0.000000 15 C 3.737259 2.433869 2.392171 3.398201 0.000000 16 C 3.565196 3.131525 3.356136 4.161765 1.497342 17 C 5.190797 4.186163 4.408102 4.877981 2.273692 18 H 3.916233 2.321556 1.791694 3.282830 1.105925 19 H 3.996146 3.991306 4.385833 4.941950 2.473145 20 H 6.193058 5.232899 5.372074 5.959753 3.118502 21 H 5.295007 4.186069 4.491016 4.651681 2.797776 22 O 5.039763 3.629084 3.491435 4.436213 1.408653 23 O 4.282228 3.824406 4.291737 4.586134 2.228022 16 17 18 19 20 16 C 0.000000 17 C 2.673309 0.000000 18 H 2.236312 3.261489 0.000000 19 H 1.121685 2.784622 3.337255 0.000000 20 H 3.315354 1.097088 4.026636 3.231007 0.000000 21 H 3.467400 1.099346 3.699854 3.634864 1.846586 22 O 2.392896 1.482612 2.055258 3.030218 2.064453 23 O 1.898509 1.386822 3.331022 1.660722 2.088470 21 22 23 21 H 0.000000 22 O 2.093095 0.000000 23 O 2.046341 2.272079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193870 -1.548053 0.113651 2 6 0 1.337779 -0.535226 -1.022498 3 6 0 0.144125 0.651134 0.823975 4 6 0 0.500778 -0.873698 1.092588 5 1 0 1.615434 -2.525787 0.135306 6 1 0 1.679827 -0.436336 -2.051240 7 1 0 -0.494634 0.992344 1.647909 8 1 0 0.296175 -1.244101 2.081273 9 6 0 2.302131 0.410068 -0.148926 10 1 0 3.170491 0.727711 -0.731025 11 1 0 2.752578 -0.178293 0.686721 12 6 0 1.444598 1.466256 0.554618 13 1 0 1.221127 2.314868 -0.122793 14 1 0 1.879485 1.890220 1.466009 15 6 0 -0.601715 0.843209 -0.606473 16 6 0 -0.270067 -0.501270 -1.176052 17 6 0 -2.427162 -0.112791 0.354507 18 1 0 -0.163340 1.731160 -1.098857 19 1 0 -0.545980 -1.584018 -1.077542 20 1 0 -3.390120 -0.440344 -0.056618 21 1 0 -2.477426 0.262599 1.386552 22 8 0 -1.996334 1.014587 -0.506624 23 8 0 -1.414871 -1.053062 0.234369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1967310 1.1638935 1.0240977 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.2917096998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.009324 0.006702 -0.001639 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.131792672308 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0035 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 0.002744556 -0.011384569 0.001166360 2 6 0.001118586 -0.010890337 0.019383878 3 6 -0.007647817 0.005987786 0.001229941 4 6 -0.010556726 -0.004777604 -0.002778221 5 1 0.002288800 0.001034726 -0.000127250 6 1 -0.003211851 0.021264927 0.016115413 7 1 -0.002030965 -0.003768641 -0.004732860 8 1 0.003580271 0.000479742 0.000107149 9 6 0.003650844 -0.003959006 -0.017539372 10 1 0.003799702 -0.005205917 -0.007186669 11 1 -0.007636560 0.006702627 -0.003677140 12 6 0.007489083 0.006541366 0.006451227 13 1 -0.004051742 -0.003469352 0.000912805 14 1 -0.001909324 0.001985956 0.001641659 15 6 0.002638950 -0.001630691 -0.007160157 16 6 -0.047672122 -0.024431879 0.017274697 17 6 0.010116569 0.005442048 -0.000790833 18 1 0.010745354 0.000176603 -0.006890275 19 1 0.031700655 0.022690007 -0.035477810 20 1 -0.000991646 0.001362020 -0.001153597 21 1 0.001511659 -0.000273444 0.001462585 22 8 -0.003717036 -0.005806649 0.008386860 23 8 0.008040762 0.001930282 0.013381610 ------------------------------------------------------------------- Cartesian Forces: Max 0.047672122 RMS 0.011457390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015929868 RMS 0.004339277 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 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 0 Eigenvalues --- -0.00004 0.00445 0.00831 0.01023 0.01311 Eigenvalues --- 0.01514 0.01703 0.02170 0.02547 0.02938 Eigenvalues --- 0.03078 0.03327 0.03442 0.03682 0.03887 Eigenvalues --- 0.04047 0.04285 0.04575 0.04967 0.05574 Eigenvalues --- 0.05735 0.06069 0.06604 0.07055 0.07472 Eigenvalues --- 0.07907 0.08096 0.08421 0.08986 0.09089 Eigenvalues --- 0.09575 0.09637 0.11077 0.11211 0.12024 Eigenvalues --- 0.14013 0.15433 0.17778 0.20466 0.22180 Eigenvalues --- 0.22765 0.23607 0.24172 0.25032 0.25120 Eigenvalues --- 0.25265 0.25313 0.25588 0.25938 0.26637 Eigenvalues --- 0.27017 0.27296 0.28453 0.29184 0.29992 Eigenvalues --- 0.30652 0.31758 0.32827 0.33552 0.34192 Eigenvalues --- 0.42541 0.48371 0.63844 Eigenvectors required to have negative eigenvalues: D24 D27 A39 D14 D21 1 0.32859 0.29666 -0.24740 -0.23024 0.22640 D15 A41 D17 D18 D16 1 -0.21940 -0.19905 -0.19679 -0.18595 -0.18442 RFO step: Lambda0=3.606204853D-02 Lambda=-2.49466358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04547091 RMS(Int)= 0.00489028 Iteration 2 RMS(Cart)= 0.00335091 RMS(Int)= 0.00244262 Iteration 3 RMS(Cart)= 0.00004410 RMS(Int)= 0.00244219 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00244219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88910 0.00015 0.00000 0.00306 0.00230 2.89140 R2 2.60031 -0.00202 0.00000 -0.00038 -0.00033 2.59998 R3 2.01249 0.00029 0.00000 -0.00107 -0.00107 2.01142 R4 2.05719 -0.00012 0.00000 -0.00431 -0.00431 2.05288 R5 3.03928 -0.00180 0.00000 0.00920 0.00895 3.04823 R6 3.05289 0.00414 0.00000 0.00750 0.00724 3.06012 R7 3.00250 -0.00478 0.00000 0.00429 0.00502 3.00752 R8 2.07294 0.00050 0.00000 -0.00229 -0.00229 2.07065 R9 2.94470 -0.00196 0.00000 0.01588 0.01510 2.95981 R10 3.07007 0.00248 0.00000 0.00327 0.00510 3.07516 R11 2.03228 0.00029 0.00000 -0.00035 -0.00035 2.03193 R12 2.06472 -0.00006 0.00000 -0.00195 -0.00195 2.06277 R13 2.11056 0.00017 0.00000 0.00337 0.00337 2.11393 R14 2.89435 -0.00376 0.00000 0.00271 0.00284 2.89719 R15 2.09493 -0.00050 0.00000 -0.00235 -0.00235 2.09258 R16 2.06967 0.00047 0.00000 -0.00034 -0.00034 2.06932 R17 2.82957 0.00469 0.00000 0.01916 0.01885 2.84842 R18 2.08990 0.00074 0.00000 -0.00104 -0.00104 2.08885 R19 2.66197 0.00281 0.00000 -0.00190 -0.00290 2.65907 R20 2.11968 0.00357 0.00000 -0.00123 -0.00123 2.11845 R21 3.58766 0.01334 0.00000 -0.00437 -0.00387 3.58379 R22 2.07320 -0.00055 0.00000 -0.00194 -0.00194 2.07126 R23 2.07746 0.00072 0.00000 0.00151 0.00151 2.07897 R24 2.80173 0.00493 0.00000 -0.01444 -0.01493 2.78680 R25 2.62071 0.00209 0.00000 -0.01047 -0.01016 2.61055 A1 1.82496 0.00020 0.00000 0.00879 0.00774 1.83270 A2 2.19699 -0.00012 0.00000 -0.00013 0.00037 2.19736 A3 2.25861 -0.00015 0.00000 -0.00862 -0.00809 2.25052 A4 2.48492 -0.00339 0.00000 0.04970 0.05003 2.53494 A5 1.61298 0.00194 0.00000 -0.01232 -0.01210 1.60088 A6 1.56167 0.00082 0.00000 -0.00889 -0.00915 1.55252 A7 1.84574 0.00008 0.00000 -0.00756 -0.00803 1.83772 A8 1.79362 -0.00054 0.00000 -0.00869 -0.00823 1.78539 A9 2.26014 0.00090 0.00000 -0.00292 -0.00375 2.25638 A10 1.87784 0.00054 0.00000 -0.01709 -0.01689 1.86095 A11 1.92187 0.00005 0.00000 0.00680 0.00604 1.92791 A12 1.94483 0.00073 0.00000 -0.00057 -0.00072 1.94411 A13 2.04103 -0.00061 0.00000 0.01073 0.01082 2.05185 A14 1.93611 0.00033 0.00000 0.01213 0.01131 1.94742 A15 1.74071 -0.00106 0.00000 -0.01079 -0.00931 1.73140 A16 2.05230 0.00126 0.00000 0.00023 0.00056 2.05286 A17 2.19084 -0.00042 0.00000 0.00195 0.00172 2.19256 A18 2.03003 -0.00056 0.00000 -0.00326 -0.00337 2.02666 A19 1.93696 0.00072 0.00000 -0.00157 -0.00102 1.93594 A20 1.91622 -0.00064 0.00000 0.02162 0.02136 1.93758 A21 1.89557 0.00112 0.00000 -0.01631 -0.01714 1.87844 A22 1.80414 -0.00054 0.00000 -0.02274 -0.02266 1.78147 A23 2.08199 -0.00100 0.00000 0.03752 0.03744 2.11943 A24 1.81873 0.00015 0.00000 -0.01876 -0.01784 1.80088 A25 1.75783 0.00131 0.00000 -0.00237 -0.00340 1.75442 A26 1.91539 0.00039 0.00000 0.01164 0.01152 1.92691 A27 1.97147 -0.00002 0.00000 -0.01061 -0.01010 1.96137 A28 1.93912 -0.00010 0.00000 -0.00865 -0.00804 1.93108 A29 1.86734 -0.00012 0.00000 0.00632 0.00629 1.87363 A30 1.69823 0.00179 0.00000 -0.00274 -0.00498 1.69325 A31 1.88070 -0.00298 0.00000 -0.02788 -0.02607 1.85462 A32 1.98940 0.00420 0.00000 0.00134 0.00036 1.98976 A33 2.05305 0.00118 0.00000 -0.00465 -0.00484 2.04821 A34 1.93423 -0.00422 0.00000 0.00702 0.00880 1.94303 A35 1.90320 0.00052 0.00000 0.02222 0.02139 1.92459 A36 1.77538 -0.00272 0.00000 0.02159 0.02307 1.79845 A37 1.78869 0.00581 0.00000 0.15650 0.16298 1.95167 A38 2.12165 0.00480 0.00000 -0.00237 0.00014 2.12179 A39 2.46363 0.00489 0.00000 -0.17355 -0.17733 2.28630 A40 1.41498 0.00361 0.00000 -0.01274 -0.01147 1.40351 A41 1.05397 0.00188 0.00000 -0.14654 -0.14048 0.91349 A42 1.99722 0.00011 0.00000 -0.00106 -0.00106 1.99616 A43 1.83841 0.00001 0.00000 0.00523 0.00319 1.84161 A44 1.98865 -0.00007 0.00000 0.00111 0.00075 1.98940 A45 1.87433 0.00091 0.00000 0.00614 0.00840 1.88273 A46 1.92433 -0.00042 0.00000 -0.00110 -0.00053 1.92380 A47 1.82671 -0.00048 0.00000 -0.01048 -0.01091 1.81580 A48 1.80941 0.00693 0.00000 -0.00328 -0.00240 1.80700 A49 1.88331 -0.00267 0.00000 0.02748 0.02783 1.91114 A50 3.72929 0.00129 0.00000 -0.01298 -0.01350 3.71579 A51 2.15553 -0.00080 0.00000 -0.00274 -0.00298 2.15255 D1 -3.02542 -0.00202 0.00000 -0.00428 -0.00455 -3.02997 D2 1.16352 -0.00243 0.00000 -0.01139 -0.01188 1.15163 D3 -1.09689 -0.00341 0.00000 -0.00776 -0.00765 -1.10454 D4 0.18800 -0.00105 0.00000 -0.00451 -0.00445 0.18355 D5 -1.90625 -0.00146 0.00000 -0.01162 -0.01178 -1.91804 D6 2.11653 -0.00245 0.00000 -0.00799 -0.00756 2.10897 D7 -0.05039 0.00167 0.00000 0.01645 0.01697 -0.03342 D8 -3.03428 -0.00048 0.00000 0.02515 0.02560 -3.00868 D9 3.01587 0.00066 0.00000 0.01722 0.01738 3.03326 D10 0.03198 -0.00149 0.00000 0.02591 0.02602 0.05800 D11 2.33903 0.00378 0.00000 -0.07278 -0.07284 2.26619 D12 0.35543 0.00440 0.00000 -0.05687 -0.05709 0.29834 D13 -1.62291 0.00395 0.00000 -0.03718 -0.03762 -1.66053 D14 -0.22094 0.00653 0.00000 -0.11927 -0.11960 -0.34054 D15 -2.20454 0.00715 0.00000 -0.10336 -0.10384 -2.30838 D16 2.10031 0.00671 0.00000 -0.08367 -0.08437 2.01593 D17 -2.35040 0.00650 0.00000 -0.09466 -0.09481 -2.44521 D18 1.94918 0.00712 0.00000 -0.07875 -0.07905 1.87013 D19 -0.02915 0.00667 0.00000 -0.05906 -0.05959 -0.08874 D20 1.87488 -0.00358 0.00000 -0.01730 -0.01538 1.85951 D21 -0.73245 -0.01228 0.00000 0.06701 0.06303 -0.66942 D22 0.36267 -0.00704 0.00000 -0.01480 -0.01567 0.34700 D23 -1.89324 -0.00705 0.00000 0.02986 0.03214 -1.86110 D24 1.78262 -0.01575 0.00000 0.11416 0.11055 1.89317 D25 2.87774 -0.01051 0.00000 0.03235 0.03185 2.90958 D26 0.25694 -0.00680 0.00000 0.00610 0.00786 0.26480 D27 -2.35039 -0.01549 0.00000 0.09040 0.08626 -2.26413 D28 -1.25527 -0.01026 0.00000 0.00859 0.00756 -1.24771 D29 3.03581 0.00008 0.00000 0.01071 0.01066 3.04647 D30 -0.24885 0.00202 0.00000 0.00327 0.00328 -0.24557 D31 -1.00487 -0.00028 0.00000 0.01679 0.01641 -0.98845 D32 1.99366 0.00166 0.00000 0.00935 0.00903 2.00269 D33 0.90988 -0.00114 0.00000 0.00730 0.00817 0.91806 D34 -2.37478 0.00080 0.00000 -0.00015 0.00079 -2.37399 D35 0.57599 0.00095 0.00000 -0.05660 -0.05673 0.51927 D36 2.62169 0.00164 0.00000 -0.06298 -0.06301 2.55867 D37 -1.57953 0.00174 0.00000 -0.05387 -0.05375 -1.63329 D38 2.72582 0.00125 0.00000 -0.06584 -0.06627 2.65955 D39 -1.51167 0.00194 0.00000 -0.07221 -0.07255 -1.58423 D40 0.57029 0.00204 0.00000 -0.06310 -0.06329 0.50700 D41 -1.47013 0.00063 0.00000 -0.05316 -0.05353 -1.52366 D42 0.57557 0.00133 0.00000 -0.05953 -0.05981 0.51575 D43 2.65753 0.00143 0.00000 -0.05042 -0.05055 2.60698 D44 -0.25451 -0.00005 0.00000 -0.03002 -0.03073 -0.28524 D45 -2.38625 -0.00113 0.00000 -0.01379 -0.01447 -2.40071 D46 1.78224 -0.00237 0.00000 -0.02296 -0.02324 1.75900 D47 -2.34632 -0.00144 0.00000 -0.01619 -0.01646 -2.36278 D48 1.80513 -0.00252 0.00000 0.00004 -0.00020 1.80493 D49 -0.30957 -0.00376 0.00000 -0.00913 -0.00897 -0.31854 D50 1.77432 -0.00027 0.00000 -0.02811 -0.02896 1.74536 D51 -0.35742 -0.00135 0.00000 -0.01188 -0.01270 -0.37011 D52 -2.47212 -0.00259 0.00000 -0.02105 -0.02147 -2.49359 D53 0.59090 -0.00186 0.00000 0.06514 0.06465 0.65555 D54 -1.43723 -0.00295 0.00000 0.05653 0.05646 -1.38077 D55 2.83303 -0.00060 0.00000 0.07968 0.07916 2.91219 D56 0.80489 -0.00169 0.00000 0.07107 0.07098 0.87587 D57 -1.45089 -0.00171 0.00000 0.05723 0.05665 -1.39424 D58 2.80416 -0.00280 0.00000 0.04862 0.04847 2.85262 D59 -0.94497 0.00304 0.00000 0.02333 0.02378 -0.92119 D60 1.28145 0.01593 0.00000 0.16331 0.15329 1.43474 D61 1.15930 0.00865 0.00000 0.01772 0.02072 1.18002 D62 1.05279 0.00108 0.00000 -0.01336 -0.01194 1.04085 D63 -3.00398 0.01397 0.00000 0.12662 0.11756 -2.88642 D64 -3.12613 0.00669 0.00000 -0.01897 -0.01501 -3.14113 D65 -3.02462 -0.00109 0.00000 0.02068 0.02276 -3.00186 D66 -0.79821 0.01180 0.00000 0.16066 0.15227 -0.64594 D67 -0.92036 0.00452 0.00000 0.01507 0.01970 -0.90065 D68 -0.88244 -0.00625 0.00000 0.02171 0.02085 -0.86159 D69 1.01201 -0.00426 0.00000 0.02328 0.02021 1.03222 D70 -2.98458 -0.00560 0.00000 0.04051 0.03867 -2.94592 D71 2.35312 -0.00027 0.00000 -0.02323 -0.02677 2.32635 D72 0.63696 0.00110 0.00000 -0.04117 -0.04704 0.58992 D73 -2.41661 0.00570 0.00000 0.08986 0.10755 -2.30907 D74 -2.48740 0.00214 0.00000 -0.04653 -0.04606 -2.53346 D75 1.66011 0.00154 0.00000 -0.05134 -0.05102 1.60909 D76 -0.38526 0.00184 0.00000 -0.04778 -0.04887 -0.43414 D77 1.81810 -0.00225 0.00000 0.05155 0.05342 1.87152 D78 -2.19164 -0.00254 0.00000 0.05004 0.05211 -2.13953 D79 -0.18090 -0.00193 0.00000 0.05110 0.05584 -0.12506 Item Value Threshold Converged? Maximum Force 0.015930 0.000450 NO RMS Force 0.004339 0.000300 NO Maximum Displacement 0.249576 0.001800 NO RMS Displacement 0.046261 0.001200 NO Predicted change in Energy= 5.913658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336135 1.291147 -0.459110 2 6 0 2.154419 1.239737 -1.977472 3 6 0 2.782793 -1.081021 -1.252535 4 6 0 2.703524 0.014565 -0.100874 5 1 0 2.140267 2.130954 0.164830 6 1 0 1.964254 1.823250 -2.873839 7 1 0 3.181898 -1.991660 -0.791988 8 1 0 2.803812 -0.349012 0.906061 9 6 0 0.891925 0.244955 -1.841580 10 1 0 0.043083 0.610879 -2.422180 11 1 0 0.484235 0.254163 -0.799912 12 6 0 1.411236 -1.188687 -2.001143 13 1 0 1.572628 -1.428725 -3.070042 14 1 0 0.768938 -1.971370 -1.584045 15 6 0 3.714642 -0.577211 -2.487830 16 6 0 3.727736 0.885469 -2.123951 17 6 0 5.476879 -0.888797 -1.100962 18 1 0 3.183889 -0.865559 -3.413576 19 1 0 4.353326 1.454661 -1.388169 20 1 0 6.550223 -0.682095 -1.181969 21 1 0 5.230147 -1.783105 -0.509643 22 8 0 5.013843 -1.117615 -2.482271 23 8 0 4.728238 0.189615 -0.670902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530061 0.000000 3 C 2.540907 2.511236 0.000000 4 C 1.375852 2.307419 1.591513 0.000000 5 H 1.064397 2.320328 3.569110 2.206119 0.000000 6 H 2.500469 1.086335 3.425409 3.392226 3.059276 7 H 3.406310 3.592077 1.095743 2.175183 4.358491 8 H 2.184613 3.355681 2.279432 1.075251 2.672068 9 C 2.256431 1.613055 2.383394 2.522900 3.023414 10 H 3.094268 2.247436 3.425873 3.580781 3.660796 11 H 2.149655 2.268814 2.696470 2.339082 2.682446 12 C 3.063149 2.539710 1.566262 2.594002 4.030254 13 H 3.846767 2.941578 2.211047 3.489695 4.843338 14 H 3.790198 3.519311 2.226709 3.144257 4.665637 15 C 3.083302 2.448686 1.627305 2.658970 4.104805 16 C 2.207447 1.619348 2.349333 2.429059 3.051198 17 C 3.876649 4.041989 2.705185 3.083463 4.674838 18 H 3.754855 2.748541 2.208484 3.461122 4.782596 19 H 2.226870 2.286627 2.985742 2.540247 2.786900 20 H 4.709007 4.863061 3.789149 4.056008 5.401372 21 H 4.222427 4.555458 2.652235 3.127705 5.032110 22 O 4.131033 3.740085 2.547778 3.505775 5.081120 23 O 2.642042 3.071551 2.395322 2.110697 3.341383 6 7 8 9 10 6 H 0.000000 7 H 4.513348 0.000000 8 H 4.439732 2.392616 0.000000 9 C 2.169438 3.368690 3.399653 0.000000 10 H 2.316191 4.391230 4.429470 1.091572 0.000000 11 H 2.992267 3.510153 2.941871 1.118646 1.718608 12 C 3.184210 2.289556 3.331089 1.533126 2.299468 13 H 3.281343 2.845378 4.300114 2.184875 2.630441 14 H 4.182283 2.539713 3.601858 2.234625 2.810222 15 C 2.995843 2.271644 3.521389 3.010204 3.859562 16 C 2.133456 3.217132 3.399787 2.920927 3.706887 17 C 4.778790 2.564900 3.385970 4.780765 5.789714 18 H 3.001420 2.853214 4.366983 2.992910 3.609349 19 H 2.837382 3.688470 3.304198 3.694627 4.512133 20 H 5.492749 3.634922 4.301907 5.771554 6.749280 21 H 5.409369 2.078109 3.154036 4.970639 6.024499 22 O 4.254645 2.641407 4.117739 4.388313 5.263056 23 O 3.893751 2.676526 2.545652 4.011340 5.019474 11 12 13 14 15 11 H 0.000000 12 C 2.093825 0.000000 13 H 3.028234 1.107344 0.000000 14 H 2.376745 1.095039 1.774420 0.000000 15 C 3.738420 2.432375 2.377451 3.381964 0.000000 16 C 3.559765 3.111812 3.300768 4.148194 1.507320 17 C 5.130642 4.174891 4.405903 4.854899 2.264061 18 H 3.920860 2.289471 1.741073 3.225211 1.105372 19 H 4.093545 4.002365 4.344525 4.962247 2.397014 20 H 6.149696 5.228467 5.375754 5.936931 3.123586 21 H 5.172852 4.142702 4.478690 4.592620 2.768422 22 O 5.022893 3.635287 3.504886 4.422095 1.407121 23 O 4.246454 3.830374 4.281679 4.602145 2.217347 16 17 18 19 20 16 C 0.000000 17 C 2.693331 0.000000 18 H 2.241651 3.256767 0.000000 19 H 1.121035 2.614700 3.294431 0.000000 20 H 3.363186 1.096063 4.043011 3.071579 0.000000 21 H 3.461866 1.100146 3.669044 3.467528 1.845765 22 O 2.407241 1.474712 2.068718 2.872272 2.059351 23 O 1.896462 1.381445 3.319739 1.501789 2.083434 21 22 23 21 H 0.000000 22 O 2.093065 0.000000 23 O 2.041946 2.251994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180757 -1.549551 0.109359 2 6 0 1.356501 -0.537296 -1.024457 3 6 0 0.143107 0.657987 0.820882 4 6 0 0.492666 -0.871351 1.088923 5 1 0 1.581515 -2.535322 0.133638 6 1 0 1.699014 -0.390727 -2.044911 7 1 0 -0.481928 0.988105 1.658144 8 1 0 0.292844 -1.235830 2.080584 9 6 0 2.317648 0.386441 -0.116243 10 1 0 3.237362 0.634300 -0.649367 11 1 0 2.704579 -0.182704 0.765645 12 6 0 1.446807 1.473718 0.524024 13 1 0 1.238360 2.284234 -0.201113 14 1 0 1.861197 1.939526 1.424254 15 6 0 -0.615797 0.852149 -0.605473 16 6 0 -0.253551 -0.488813 -1.190803 17 6 0 -2.410942 -0.115654 0.377779 18 1 0 -0.169418 1.748219 -1.074144 19 1 0 -0.717247 -1.500283 -1.054301 20 1 0 -3.393598 -0.435693 0.012654 21 1 0 -2.409060 0.249263 1.415639 22 8 0 -2.010534 1.002837 -0.495963 23 8 0 -1.412815 -1.053947 0.199629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2061872 1.1625014 1.0228819 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4758824922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000378 0.000048 0.001131 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.139959505194 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0037 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 0.004205983 -0.008767244 -0.001021847 2 6 0.011865313 -0.013933048 0.022471164 3 6 -0.008841561 0.008308716 -0.000839110 4 6 -0.009746861 -0.004463083 -0.005334023 5 1 0.002126631 0.001754425 -0.000216048 6 1 -0.003670709 0.024260964 0.016212562 7 1 -0.002482369 -0.004865934 -0.006107158 8 1 0.004261645 0.000927082 0.000053533 9 6 0.005448039 -0.006603662 -0.016255523 10 1 0.004256026 -0.006299736 -0.009528073 11 1 -0.007610627 0.008101957 -0.003097155 12 6 0.006184370 0.007830871 0.009845266 13 1 -0.003172115 -0.004289900 0.000694641 14 1 -0.002240653 0.001972853 0.001252390 15 6 -0.008388024 0.001770025 -0.004224473 16 6 -0.053097475 -0.036417561 -0.000072749 17 6 0.015267770 0.003115931 -0.002295645 18 1 0.013092898 -0.000140181 -0.008565764 19 1 0.024671076 0.038651873 -0.031966877 20 1 0.000128864 0.001182167 -0.001243478 21 1 0.001553330 -0.000224394 0.001762193 22 8 -0.003893967 -0.007485473 0.003375882 23 8 0.010082417 -0.004386649 0.035100291 ------------------------------------------------------------------- Cartesian Forces: Max 0.053097475 RMS 0.013372619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032679034 RMS 0.005425475 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 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 0 0 Eigenvalues --- -0.00403 0.00301 0.00904 0.01287 0.01516 Eigenvalues --- 0.01583 0.01990 0.02384 0.02535 0.03011 Eigenvalues --- 0.03182 0.03334 0.03417 0.03685 0.03876 Eigenvalues --- 0.04039 0.04278 0.04553 0.04958 0.05551 Eigenvalues --- 0.05734 0.06037 0.06615 0.07065 0.07459 Eigenvalues --- 0.07884 0.08088 0.08426 0.08987 0.09067 Eigenvalues --- 0.09572 0.09625 0.11083 0.11247 0.11979 Eigenvalues --- 0.14262 0.15374 0.17769 0.20462 0.22527 Eigenvalues --- 0.22828 0.23572 0.24155 0.25039 0.25120 Eigenvalues --- 0.25272 0.25361 0.25693 0.25967 0.26631 Eigenvalues --- 0.27208 0.27314 0.28663 0.29206 0.29971 Eigenvalues --- 0.30593 0.31854 0.32989 0.33571 0.34170 Eigenvalues --- 0.42877 0.48690 0.63792 Eigenvectors required to have negative eigenvalues: D14 D15 D17 D18 D16 1 -0.25099 -0.23871 -0.22493 -0.21265 -0.21161 D40 D19 D39 D56 D11 1 -0.18697 -0.18555 -0.18299 0.17802 -0.17742 RFO step: Lambda0=9.690591214D-03 Lambda=-4.41325172D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.07043601 RMS(Int)= 0.02101196 Iteration 2 RMS(Cart)= 0.01301465 RMS(Int)= 0.00492011 Iteration 3 RMS(Cart)= 0.00060434 RMS(Int)= 0.00488407 Iteration 4 RMS(Cart)= 0.00000426 RMS(Int)= 0.00488407 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00488407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89140 -0.00409 0.00000 -0.02323 -0.02055 2.87085 R2 2.59998 -0.00299 0.00000 0.00552 0.00548 2.60546 R3 2.01142 0.00087 0.00000 -0.00042 -0.00042 2.01100 R4 2.05288 0.00030 0.00000 0.00538 0.00538 2.05826 R5 3.04823 -0.00226 0.00000 0.01483 0.01558 3.06382 R6 3.06012 -0.00615 0.00000 -0.06528 -0.06413 2.99599 R7 3.00752 -0.00482 0.00000 0.02798 0.02553 3.03305 R8 2.07065 0.00057 0.00000 -0.00135 -0.00135 2.06930 R9 2.95981 -0.00463 0.00000 -0.00511 -0.00442 2.95539 R10 3.07516 0.00107 0.00000 0.01184 0.00796 3.08312 R11 2.03193 0.00013 0.00000 -0.00057 -0.00057 2.03136 R12 2.06277 -0.00035 0.00000 -0.00334 -0.00334 2.05943 R13 2.11393 -0.00004 0.00000 0.00442 0.00442 2.11835 R14 2.89719 -0.00633 0.00000 -0.02792 -0.02919 2.86800 R15 2.09258 -0.00020 0.00000 0.00572 0.00572 2.09829 R16 2.06932 0.00038 0.00000 -0.00020 -0.00020 2.06912 R17 2.84842 0.00267 0.00000 -0.00490 -0.00491 2.84351 R18 2.08885 0.00092 0.00000 -0.00015 -0.00015 2.08870 R19 2.65907 0.00474 0.00000 0.00924 0.01173 2.67080 R20 2.11845 0.01241 0.00000 0.03015 0.03015 2.14860 R21 3.58379 0.03268 0.00000 -0.05178 -0.05327 3.53052 R22 2.07126 0.00044 0.00000 -0.00105 -0.00105 2.07021 R23 2.07897 0.00078 0.00000 -0.00038 -0.00038 2.07860 R24 2.78680 0.00949 0.00000 0.00156 0.00365 2.79045 R25 2.61055 0.00849 0.00000 0.05345 0.05362 2.66417 A1 1.83270 -0.00199 0.00000 -0.03849 -0.03663 1.79607 A2 2.19736 0.00053 0.00000 0.02076 0.01975 2.21711 A3 2.25052 0.00138 0.00000 0.01929 0.01824 2.26876 A4 2.53494 -0.00513 0.00000 0.00909 0.00849 2.54344 A5 1.60088 0.00406 0.00000 0.01919 0.01867 1.61954 A6 1.55252 -0.00050 0.00000 -0.01177 -0.01117 1.54136 A7 1.83772 -0.00036 0.00000 -0.02113 -0.02041 1.81731 A8 1.78539 0.00043 0.00000 0.01411 0.01322 1.79861 A9 2.25638 0.00099 0.00000 -0.01113 -0.01031 2.24608 A10 1.86095 0.00128 0.00000 -0.01099 -0.01039 1.85056 A11 1.92791 0.00092 0.00000 0.02437 0.02490 1.95280 A12 1.94411 -0.00189 0.00000 -0.03715 -0.03730 1.90681 A13 2.05185 -0.00185 0.00000 -0.01762 -0.01748 2.03438 A14 1.94742 0.00032 0.00000 0.02766 0.02943 1.97685 A15 1.73140 0.00101 0.00000 0.01282 0.01016 1.74155 A16 2.05286 0.00223 0.00000 0.02552 0.02259 2.07545 A17 2.19256 -0.00115 0.00000 -0.01234 -0.01087 2.18170 A18 2.02666 -0.00076 0.00000 -0.01230 -0.01094 2.01572 A19 1.93594 0.00131 0.00000 0.01810 0.01828 1.95423 A20 1.93758 -0.00210 0.00000 -0.00208 -0.00155 1.93603 A21 1.87844 0.00204 0.00000 -0.01590 -0.01729 1.86115 A22 1.78147 0.00008 0.00000 -0.02187 -0.02193 1.75955 A23 2.11943 -0.00294 0.00000 0.01497 0.01634 2.13577 A24 1.80088 0.00122 0.00000 0.00452 0.00393 1.80481 A25 1.75442 0.00026 0.00000 -0.01689 -0.01863 1.73579 A26 1.92691 -0.00055 0.00000 -0.01320 -0.01261 1.91431 A27 1.96137 0.00101 0.00000 0.01157 0.01231 1.97368 A28 1.93108 0.00041 0.00000 -0.00398 -0.00471 1.92637 A29 1.87363 -0.00028 0.00000 -0.00243 -0.00293 1.87070 A30 1.69325 -0.00028 0.00000 -0.02844 -0.02439 1.66886 A31 1.85462 0.00001 0.00000 0.03214 0.02779 1.88241 A32 1.98976 0.00387 0.00000 0.02793 0.03148 2.02124 A33 2.04821 0.00063 0.00000 0.01696 0.01885 2.06706 A34 1.94303 -0.00231 0.00000 -0.02129 -0.02766 1.91538 A35 1.92459 -0.00124 0.00000 -0.02104 -0.01975 1.90484 A36 1.79845 -0.00062 0.00000 0.06143 0.05581 1.85426 A37 1.95167 -0.00063 0.00000 0.02559 0.00666 1.95833 A38 2.12179 0.00335 0.00000 -0.02965 -0.03568 2.08611 A39 2.28630 0.01127 0.00000 0.13504 0.10560 2.39190 A40 1.40351 0.00364 0.00000 0.04825 0.05048 1.45399 A41 0.91349 0.00891 0.00000 0.15787 0.16210 1.07559 A42 1.99616 -0.00010 0.00000 0.00222 0.00204 1.99819 A43 1.84161 0.00010 0.00000 0.00412 0.00717 1.84878 A44 1.98940 0.00087 0.00000 0.00064 0.00164 1.99104 A45 1.88273 0.00014 0.00000 0.00966 0.00643 1.88916 A46 1.92380 -0.00194 0.00000 -0.02714 -0.02844 1.89536 A47 1.81580 0.00115 0.00000 0.01460 0.01482 1.83063 A48 1.80700 0.00874 0.00000 0.00657 0.00653 1.81353 A49 1.91114 -0.00835 0.00000 -0.03030 -0.03383 1.87731 A50 3.71579 0.00127 0.00000 -0.00532 -0.00632 3.70947 A51 2.15255 -0.00032 0.00000 0.02286 0.02357 2.17612 D1 -3.02997 -0.00149 0.00000 -0.02118 -0.02063 -3.05059 D2 1.15163 -0.00313 0.00000 -0.02013 -0.01974 1.13189 D3 -1.10454 -0.00411 0.00000 -0.00872 -0.00910 -1.11364 D4 0.18355 -0.00047 0.00000 -0.04306 -0.04290 0.14065 D5 -1.91804 -0.00211 0.00000 -0.04201 -0.04201 -1.96005 D6 2.10897 -0.00309 0.00000 -0.03061 -0.03137 2.07760 D7 -0.03342 0.00150 0.00000 0.00891 0.00798 -0.02544 D8 -3.00868 -0.00078 0.00000 0.00324 0.00280 -3.00589 D9 3.03326 0.00038 0.00000 0.03167 0.03116 3.06442 D10 0.05800 -0.00190 0.00000 0.02600 0.02597 0.08397 D11 2.26619 0.00412 0.00000 -0.09668 -0.09649 2.16970 D12 0.29834 0.00448 0.00000 -0.07933 -0.07938 0.21897 D13 -1.66053 0.00298 0.00000 -0.07497 -0.07393 -1.73446 D14 -0.34054 0.00788 0.00000 -0.10750 -0.10656 -0.44709 D15 -2.30838 0.00823 0.00000 -0.09015 -0.08944 -2.39783 D16 2.01593 0.00673 0.00000 -0.08579 -0.08400 1.93193 D17 -2.44521 0.00682 0.00000 -0.09654 -0.09617 -2.54137 D18 1.87013 0.00718 0.00000 -0.07919 -0.07905 1.79108 D19 -0.08874 0.00568 0.00000 -0.07483 -0.07361 -0.16235 D20 1.85951 0.00059 0.00000 0.02956 0.02573 1.88524 D21 -0.66942 -0.01451 0.00000 -0.25433 -0.24553 -0.91495 D22 0.34700 -0.00403 0.00000 -0.05902 -0.05804 0.28896 D23 -1.86110 -0.00494 0.00000 0.03913 0.03462 -1.82648 D24 1.89317 -0.02004 0.00000 -0.24476 -0.23665 1.65652 D25 2.90958 -0.00956 0.00000 -0.04945 -0.04915 2.86043 D26 0.26480 -0.00424 0.00000 0.01441 0.01077 0.27556 D27 -2.26413 -0.01935 0.00000 -0.26948 -0.26050 -2.52463 D28 -1.24771 -0.00886 0.00000 -0.07417 -0.07300 -1.32072 D29 3.04647 0.00003 0.00000 0.05105 0.05190 3.09837 D30 -0.24557 0.00202 0.00000 0.05575 0.05623 -0.18934 D31 -0.98845 -0.00077 0.00000 0.03747 0.03910 -0.94935 D32 2.00269 0.00122 0.00000 0.04216 0.04344 2.04612 D33 0.91806 -0.00006 0.00000 0.04635 0.04424 0.96229 D34 -2.37399 0.00193 0.00000 0.05104 0.04857 -2.32542 D35 0.51927 0.00075 0.00000 -0.09450 -0.09422 0.42505 D36 2.55867 0.00114 0.00000 -0.11289 -0.11349 2.44519 D37 -1.63329 0.00108 0.00000 -0.11736 -0.11779 -1.75108 D38 2.65955 0.00185 0.00000 -0.10233 -0.10094 2.55861 D39 -1.58423 0.00224 0.00000 -0.12072 -0.12021 -1.70444 D40 0.50700 0.00218 0.00000 -0.12519 -0.12451 0.38249 D41 -1.52366 0.00204 0.00000 -0.06801 -0.06643 -1.59009 D42 0.51575 0.00242 0.00000 -0.08640 -0.08570 0.43005 D43 2.60698 0.00237 0.00000 -0.09087 -0.09000 2.51698 D44 -0.28524 -0.00176 0.00000 -0.07202 -0.06790 -0.35314 D45 -2.40071 -0.00233 0.00000 -0.08899 -0.08694 -2.48766 D46 1.75900 -0.00317 0.00000 -0.10239 -0.10280 1.65620 D47 -2.36278 -0.00233 0.00000 -0.05169 -0.04879 -2.41157 D48 1.80493 -0.00289 0.00000 -0.06866 -0.06783 1.73710 D49 -0.31854 -0.00373 0.00000 -0.08206 -0.08369 -0.40223 D50 1.74536 -0.00090 0.00000 -0.05160 -0.04867 1.69669 D51 -0.37011 -0.00147 0.00000 -0.06857 -0.06772 -0.43783 D52 -2.49359 -0.00231 0.00000 -0.08196 -0.08357 -2.57716 D53 0.65555 -0.00338 0.00000 0.07257 0.07271 0.72826 D54 -1.38077 -0.00304 0.00000 0.09788 0.09811 -1.28266 D55 2.91219 -0.00197 0.00000 0.09638 0.09668 3.00886 D56 0.87587 -0.00164 0.00000 0.12169 0.12208 0.99795 D57 -1.39424 -0.00246 0.00000 0.07958 0.07996 -1.31428 D58 2.85262 -0.00213 0.00000 0.10490 0.10537 2.95799 D59 -0.92119 0.00247 0.00000 0.04717 0.04624 -0.87495 D60 1.43474 0.01392 0.00000 0.34409 0.35964 1.79438 D61 1.18002 0.00657 0.00000 0.02118 0.01949 1.19951 D62 1.04085 0.00253 0.00000 0.07355 0.07046 1.11131 D63 -2.88642 0.01397 0.00000 0.37047 0.38386 -2.50256 D64 -3.14113 0.00662 0.00000 0.04756 0.04371 -3.09743 D65 -3.00186 -0.00093 0.00000 0.03788 0.03241 -2.96945 D66 -0.64594 0.01051 0.00000 0.33480 0.34581 -0.30013 D67 -0.90065 0.00316 0.00000 0.01189 0.00565 -0.89500 D68 -0.86159 -0.00327 0.00000 0.00317 0.00281 -0.85878 D69 1.03222 -0.00283 0.00000 -0.02893 -0.02690 1.00532 D70 -2.94592 -0.00500 0.00000 -0.04188 -0.04029 -2.98620 D71 2.32635 0.00309 0.00000 0.08964 0.09105 2.41740 D72 0.58992 0.00188 0.00000 -0.01330 -0.00341 0.58651 D73 -2.30907 0.00474 0.00000 0.23442 0.20292 -2.10615 D74 -2.53346 0.00247 0.00000 -0.01619 -0.01637 -2.54983 D75 1.60909 0.00245 0.00000 -0.02629 -0.02639 1.58270 D76 -0.43414 0.00405 0.00000 -0.00678 -0.00404 -0.43818 D77 1.87152 -0.00207 0.00000 0.02584 0.02310 1.89463 D78 -2.13953 -0.00319 0.00000 0.00522 0.00250 -2.13703 D79 -0.12506 -0.00330 0.00000 0.01182 0.00462 -0.12044 Item Value Threshold Converged? Maximum Force 0.032679 0.000450 NO RMS Force 0.005425 0.000300 NO Maximum Displacement 0.403613 0.001800 NO RMS Displacement 0.076718 0.001200 NO Predicted change in Energy=-2.600889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393711 1.290236 -0.456108 2 6 0 2.165344 1.213248 -1.956059 3 6 0 2.734069 -1.121612 -1.283209 4 6 0 2.722985 -0.007715 -0.127698 5 1 0 2.270660 2.143395 0.167951 6 1 0 1.955268 1.776079 -2.864582 7 1 0 3.062820 -2.050183 -0.804919 8 1 0 2.841970 -0.379052 0.874034 9 6 0 0.882388 0.235874 -1.790581 10 1 0 -0.005749 0.643742 -2.272795 11 1 0 0.543214 0.197712 -0.722821 12 6 0 1.374452 -1.175416 -2.054185 13 1 0 1.564807 -1.322254 -3.138216 14 1 0 0.726752 -1.994797 -1.725594 15 6 0 3.718104 -0.634948 -2.490141 16 6 0 3.693225 0.823683 -2.121416 17 6 0 5.467096 -0.840180 -1.047882 18 1 0 3.259097 -0.943800 -3.447009 19 1 0 4.383711 1.562549 -1.601752 20 1 0 6.535866 -0.605390 -1.100278 21 1 0 5.222714 -1.717406 -0.430925 22 8 0 5.044922 -1.118717 -2.435202 23 8 0 4.660647 0.239492 -0.633715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519188 0.000000 3 C 2.572342 2.495545 0.000000 4 C 1.378750 2.268175 1.605021 0.000000 5 H 1.064176 2.321138 3.602898 2.217945 0.000000 6 H 2.495801 1.089185 3.391737 3.355867 3.070936 7 H 3.424583 3.574992 1.095027 2.178483 4.377223 8 H 2.180994 3.317028 2.284017 1.074950 2.680986 9 C 2.275213 1.621302 2.351364 2.492451 3.066232 10 H 3.078265 2.266783 3.406224 3.531548 3.658994 11 H 2.165429 2.276729 2.618109 2.268871 2.750132 12 C 3.110012 2.518105 1.563924 2.625532 4.093358 13 H 3.834825 2.861278 2.201927 3.483189 4.841455 14 H 3.896381 3.523381 2.233267 3.238319 4.805600 15 C 3.098005 2.472273 1.631519 2.639094 4.108495 16 C 2.163252 1.585410 2.325240 2.368015 3.001088 17 C 3.786101 3.992859 2.757538 3.011624 4.538410 18 H 3.832140 2.841141 2.233675 3.490200 4.855483 19 H 2.312305 2.273477 3.166624 2.719664 2.816774 20 H 4.600630 4.810537 3.841042 3.980098 5.230316 21 H 4.129140 4.501364 2.697167 3.043621 4.896841 22 O 4.092528 3.736257 2.582081 3.456919 5.011418 23 O 2.504917 2.987195 2.446660 2.017845 3.159044 6 7 8 9 10 6 H 0.000000 7 H 4.484324 0.000000 8 H 4.405460 2.379146 0.000000 9 C 2.162586 3.309360 3.364264 0.000000 10 H 2.340510 4.339126 4.365564 1.089805 0.000000 11 H 3.012022 3.377601 2.857776 1.120985 1.703738 12 C 3.115351 2.275186 3.370797 1.517679 2.293922 13 H 3.134805 2.866740 4.314966 2.170156 2.660966 14 H 4.126263 2.511558 3.720598 2.237037 2.792467 15 C 3.010124 2.296141 3.485795 3.047786 3.943269 16 C 2.116566 3.223302 3.338252 2.890636 3.706441 17 C 4.741112 2.702532 3.285983 4.767498 5.801247 18 H 3.071959 2.871106 4.377711 3.127959 3.815532 19 H 2.745482 3.928299 3.503755 3.748998 4.534519 20 H 5.455826 3.773156 4.194520 5.757261 6.762237 21 H 5.366873 2.217150 3.026887 4.949989 6.025308 22 O 4.255605 2.730235 4.043655 4.424606 5.351815 23 O 3.828439 2.797315 2.442026 3.951404 4.962384 11 12 13 14 15 11 H 0.000000 12 C 2.085417 0.000000 13 H 3.031184 1.110369 0.000000 14 H 2.417919 1.094931 1.774866 0.000000 15 C 3.727823 2.444354 2.351399 3.373709 0.000000 16 C 3.502924 3.062291 3.188901 4.111018 1.504719 17 C 5.042568 4.227856 4.453061 4.925779 2.276226 18 H 4.012514 2.354886 1.763292 3.237381 1.105294 19 H 4.169499 4.093506 4.316136 5.103273 2.461963 20 H 6.057996 5.279684 5.420195 6.005604 3.142033 21 H 5.064642 4.211632 4.567916 4.686874 2.770548 22 O 4.993056 3.690629 3.556242 4.462920 1.413329 23 O 4.118610 3.849517 4.277359 4.654007 2.258174 16 17 18 19 20 16 C 0.000000 17 C 2.658483 0.000000 18 H 2.251591 3.262179 0.000000 19 H 1.136989 2.693251 3.309308 0.000000 20 H 3.341493 1.095509 4.044612 3.095676 0.000000 21 H 3.413829 1.099947 3.681172 3.582299 1.846342 22 O 2.387146 1.476642 2.059982 2.884619 2.066020 23 O 1.868271 1.409817 3.358444 1.662610 2.109016 21 22 23 21 H 0.000000 22 O 2.099325 0.000000 23 O 2.046091 2.288613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080785 -1.590060 0.091806 2 6 0 1.318530 -0.567667 -1.006431 3 6 0 0.195408 0.713705 0.816870 4 6 0 0.444745 -0.851930 1.067289 5 1 0 1.388969 -2.608622 0.096849 6 1 0 1.677204 -0.404345 -2.021814 7 1 0 -0.355673 1.075751 1.691122 8 1 0 0.217948 -1.203987 2.057307 9 6 0 2.327989 0.304606 -0.085155 10 1 0 3.298453 0.442396 -0.561483 11 1 0 2.623828 -0.264542 0.834168 12 6 0 1.520456 1.466059 0.464635 13 1 0 1.325482 2.213276 -0.333218 14 1 0 1.946928 2.006065 1.316333 15 6 0 -0.616715 0.911761 -0.584230 16 6 0 -0.253969 -0.431999 -1.155987 17 6 0 -2.396837 -0.122494 0.386691 18 1 0 -0.222601 1.818063 -1.079170 19 1 0 -0.760547 -1.439837 -1.298765 20 1 0 -3.377574 -0.456440 0.030636 21 1 0 -2.382352 0.214322 1.433700 22 8 0 -2.021430 1.019139 -0.471338 23 8 0 -1.366371 -1.067137 0.204013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2028366 1.1808320 1.0232440 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.7324186019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000517 -0.002839 0.009988 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.119141207770 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0032 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 0.000074987 -0.007862976 0.000682849 2 6 -0.000199282 -0.010241728 0.013742543 3 6 0.001895127 0.006607449 0.000194468 4 6 -0.004054822 -0.009930571 0.003545665 5 1 0.001594765 -0.000015160 -0.000496793 6 1 -0.003131974 0.025116924 0.015932472 7 1 -0.000484038 -0.003756035 -0.006956081 8 1 0.003302961 -0.000054640 0.000721958 9 6 0.002065912 -0.000087235 -0.013057697 10 1 0.004160361 -0.004448248 -0.011918498 11 1 -0.008171479 0.008323871 -0.002325944 12 6 0.010034705 0.003161144 0.006721589 13 1 -0.004463295 -0.005016904 0.000439213 14 1 -0.002081225 0.002502664 0.002050417 15 6 -0.006668758 0.000165239 0.003048172 16 6 -0.016959074 -0.014918269 0.015871144 17 6 0.002854871 0.008807490 0.003237227 18 1 0.010783263 0.000809342 -0.004939330 19 1 0.007271169 0.010791835 -0.040121809 20 1 -0.001731889 0.002374143 -0.001397859 21 1 0.002495659 -0.000649503 0.000193821 22 8 -0.006022926 -0.005303959 0.011800892 23 8 0.007434984 -0.006374872 0.003031580 ------------------------------------------------------------------- Cartesian Forces: Max 0.040121809 RMS 0.008823837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014635945 RMS 0.003889077 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 65 66 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 0 0 0 Eigenvalues --- 0.00127 0.00274 0.00497 0.00915 0.01474 Eigenvalues --- 0.01561 0.01740 0.02228 0.02690 0.02941 Eigenvalues --- 0.03224 0.03344 0.03439 0.03712 0.03967 Eigenvalues --- 0.04063 0.04302 0.04546 0.04972 0.05572 Eigenvalues --- 0.05741 0.06092 0.06747 0.07102 0.07546 Eigenvalues --- 0.07868 0.08142 0.08467 0.08966 0.09098 Eigenvalues --- 0.09587 0.09644 0.11110 0.11392 0.12107 Eigenvalues --- 0.13502 0.15432 0.17784 0.20415 0.22436 Eigenvalues --- 0.22746 0.23538 0.24083 0.24819 0.25115 Eigenvalues --- 0.25250 0.25354 0.25452 0.25904 0.26698 Eigenvalues --- 0.27265 0.27516 0.27882 0.29127 0.29900 Eigenvalues --- 0.30501 0.31061 0.32243 0.33662 0.34148 Eigenvalues --- 0.42303 0.48103 0.63864 Eigenvectors required to have negative eigenvalues: D24 D14 D27 D15 D17 1 0.26846 -0.25019 0.24701 -0.24089 -0.22038 D18 D16 D25 D23 D21 1 -0.21107 -0.20186 0.19103 0.18295 0.17654 RFO step: Lambda0=4.300058553D-02 Lambda=-1.14799872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.07382894 RMS(Int)= 0.00363547 Iteration 2 RMS(Cart)= 0.00430623 RMS(Int)= 0.00077372 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00077370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00307 0.00000 0.00724 0.00829 2.87914 R2 2.60546 0.00437 0.00000 0.01562 0.01584 2.62130 R3 2.01100 -0.00049 0.00000 -0.00283 -0.00283 2.00817 R4 2.05826 0.00029 0.00000 -0.00295 -0.00295 2.05532 R5 3.06382 -0.00368 0.00000 0.00297 0.00282 3.06664 R6 2.99599 0.00299 0.00000 -0.00986 -0.01019 2.98580 R7 3.03305 -0.00356 0.00000 0.01381 0.01301 3.04606 R8 2.06930 0.00000 0.00000 -0.00281 -0.00281 2.06649 R9 2.95539 -0.00007 0.00000 0.02905 0.02904 2.98443 R10 3.08312 -0.00499 0.00000 -0.01154 -0.01177 3.07135 R11 2.03136 0.00106 0.00000 0.00148 0.00148 2.03284 R12 2.05943 0.00022 0.00000 -0.00678 -0.00678 2.05265 R13 2.11835 -0.00003 0.00000 0.00896 0.00896 2.12731 R14 2.86800 0.00151 0.00000 -0.00229 -0.00241 2.86559 R15 2.09829 -0.00053 0.00000 -0.00426 -0.00426 2.09403 R16 2.06912 -0.00003 0.00000 -0.00089 -0.00089 2.06823 R17 2.84351 0.00096 0.00000 -0.00921 -0.00902 2.83449 R18 2.08870 -0.00043 0.00000 0.00123 0.00123 2.08993 R19 2.67080 -0.00038 0.00000 -0.00475 -0.00427 2.66653 R20 2.14860 -0.00691 0.00000 0.01827 0.01827 2.16687 R21 3.53052 0.00815 0.00000 0.16209 0.16200 3.69253 R22 2.07021 -0.00111 0.00000 -0.00242 -0.00242 2.06779 R23 2.07860 0.00007 0.00000 0.00447 0.00447 2.08307 R24 2.79045 0.00070 0.00000 -0.00045 -0.00041 2.79004 R25 2.66417 -0.00705 0.00000 -0.02868 -0.02878 2.63539 A1 1.79607 0.00220 0.00000 -0.00146 -0.00111 1.79496 A2 2.21711 -0.00108 0.00000 0.00196 0.00178 2.21889 A3 2.26876 -0.00111 0.00000 -0.00029 -0.00046 2.26830 A4 2.54344 -0.00383 0.00000 0.05178 0.05076 2.59420 A5 1.61954 0.00145 0.00000 -0.01565 -0.01707 1.60247 A6 1.54136 0.00031 0.00000 -0.03367 -0.03257 1.50878 A7 1.81731 0.00074 0.00000 0.02400 0.02345 1.84076 A8 1.79861 0.00130 0.00000 -0.01985 -0.01816 1.78045 A9 2.24608 -0.00135 0.00000 -0.00517 -0.00732 2.23876 A10 1.85056 -0.00024 0.00000 0.00080 0.00159 1.85215 A11 1.95280 0.00053 0.00000 0.02694 0.02568 1.97848 A12 1.90681 0.00184 0.00000 -0.03340 -0.03331 1.87350 A13 2.03438 0.00057 0.00000 -0.01730 -0.01682 2.01755 A14 1.97685 -0.00010 0.00000 0.02508 0.02505 2.00189 A15 1.74155 -0.00248 0.00000 -0.00343 -0.00315 1.73840 A16 2.07545 -0.00133 0.00000 -0.00486 -0.00660 2.06885 A17 2.18170 0.00087 0.00000 -0.00171 -0.00127 2.18043 A18 2.01572 0.00068 0.00000 0.00065 0.00107 2.01679 A19 1.95423 -0.00032 0.00000 0.01848 0.01897 1.97320 A20 1.93603 -0.00050 0.00000 0.01571 0.01466 1.95069 A21 1.86115 0.00069 0.00000 -0.03747 -0.03963 1.82151 A22 1.75955 0.00030 0.00000 -0.03012 -0.02959 1.72996 A23 2.13577 -0.00045 0.00000 0.06298 0.06429 2.20006 A24 1.80481 0.00021 0.00000 -0.03363 -0.03340 1.77141 A25 1.73579 0.00239 0.00000 -0.01053 -0.01330 1.72249 A26 1.91431 0.00039 0.00000 0.00214 0.00245 1.91675 A27 1.97368 -0.00044 0.00000 -0.01774 -0.01648 1.95720 A28 1.92637 -0.00066 0.00000 0.00564 0.00658 1.93295 A29 1.87070 -0.00023 0.00000 0.01175 0.01129 1.88199 A30 1.66886 0.00330 0.00000 -0.01806 -0.01835 1.65051 A31 1.88241 -0.00027 0.00000 0.01289 0.01231 1.89472 A32 2.02124 -0.00117 0.00000 0.00004 0.00081 2.02205 A33 2.06706 -0.00135 0.00000 0.00566 0.00605 2.07311 A34 1.91538 -0.00125 0.00000 0.01838 0.01819 1.93357 A35 1.90484 0.00082 0.00000 -0.01779 -0.01772 1.88712 A36 1.85426 0.00002 0.00000 0.03841 0.03809 1.89235 A37 1.95833 0.00233 0.00000 0.08394 0.08304 2.04137 A38 2.08611 0.00187 0.00000 0.00693 0.00764 2.09375 A39 2.39190 0.00004 0.00000 -0.13901 -0.13807 2.25383 A40 1.45399 -0.00142 0.00000 -0.03140 -0.03178 1.42220 A41 1.07559 0.00384 0.00000 -0.08258 -0.08112 0.99447 A42 1.99819 0.00018 0.00000 -0.00425 -0.00431 1.99388 A43 1.84878 0.00065 0.00000 0.00574 0.00647 1.85525 A44 1.99104 -0.00070 0.00000 0.00830 0.00834 1.99938 A45 1.88916 0.00030 0.00000 -0.01176 -0.01149 1.87767 A46 1.89536 0.00158 0.00000 0.00563 0.00641 1.90177 A47 1.83063 -0.00225 0.00000 -0.00519 -0.00722 1.82340 A48 1.81353 0.00474 0.00000 -0.00026 -0.00157 1.81196 A49 1.87731 0.00236 0.00000 0.00500 0.00214 1.87945 A50 3.70947 0.00195 0.00000 -0.02827 -0.02978 3.67969 A51 2.17612 -0.00023 0.00000 -0.00686 -0.00710 2.16902 D1 -3.05059 -0.00051 0.00000 0.08790 0.08904 -2.96155 D2 1.13189 -0.00099 0.00000 0.01957 0.01893 1.15083 D3 -1.11364 0.00035 0.00000 0.02608 0.02630 -1.08734 D4 0.14065 -0.00067 0.00000 0.08360 0.08455 0.22520 D5 -1.96005 -0.00115 0.00000 0.01527 0.01444 -1.94561 D6 2.07760 0.00018 0.00000 0.02178 0.02181 2.09941 D7 -0.02544 0.00116 0.00000 -0.02752 -0.02765 -0.05309 D8 -3.00589 -0.00059 0.00000 0.01834 0.01820 -2.98768 D9 3.06442 0.00134 0.00000 -0.02295 -0.02288 3.04153 D10 0.08397 -0.00041 0.00000 0.02291 0.02297 0.10694 D11 2.16970 0.00567 0.00000 -0.14189 -0.14206 2.02764 D12 0.21897 0.00577 0.00000 -0.12492 -0.12549 0.09347 D13 -1.73446 0.00539 0.00000 -0.07304 -0.07256 -1.80702 D14 -0.44709 0.00887 0.00000 -0.20556 -0.20491 -0.65200 D15 -2.39783 0.00897 0.00000 -0.18859 -0.18834 -2.58617 D16 1.93193 0.00859 0.00000 -0.13671 -0.13541 1.79652 D17 -2.54137 0.00716 0.00000 -0.19786 -0.19738 -2.73876 D18 1.79108 0.00726 0.00000 -0.18089 -0.18081 1.61026 D19 -0.16235 0.00688 0.00000 -0.12901 -0.12789 -0.29023 D20 1.88524 -0.00619 0.00000 0.01449 0.01392 1.89916 D21 -0.91495 -0.01105 0.00000 0.08501 0.08577 -0.82918 D22 0.28896 -0.00509 0.00000 0.02767 0.02749 0.31645 D23 -1.82648 -0.00978 0.00000 0.05096 0.05141 -1.77507 D24 1.65652 -0.01464 0.00000 0.12147 0.12325 1.77977 D25 2.86043 -0.00868 0.00000 0.06413 0.06497 2.92540 D26 0.27556 -0.00829 0.00000 0.06151 0.06138 0.33694 D27 -2.52463 -0.01315 0.00000 0.13202 0.13322 -2.39141 D28 -1.32072 -0.00719 0.00000 0.07468 0.07494 -1.24577 D29 3.09837 -0.00011 0.00000 0.08484 0.08480 -3.10002 D30 -0.18934 0.00151 0.00000 0.04310 0.04305 -0.14630 D31 -0.94935 0.00080 0.00000 0.08171 0.08213 -0.86722 D32 2.04612 0.00242 0.00000 0.03997 0.04038 2.08650 D33 0.96229 -0.00087 0.00000 0.07306 0.07255 1.03485 D34 -2.32542 0.00075 0.00000 0.03132 0.03080 -2.29462 D35 0.42505 0.00228 0.00000 -0.10325 -0.10368 0.32136 D36 2.44519 0.00282 0.00000 -0.10119 -0.10179 2.34340 D37 -1.75108 0.00252 0.00000 -0.09640 -0.09658 -1.84766 D38 2.55861 0.00285 0.00000 -0.09308 -0.09333 2.46528 D39 -1.70444 0.00339 0.00000 -0.09101 -0.09144 -1.79587 D40 0.38249 0.00308 0.00000 -0.08622 -0.08623 0.29626 D41 -1.59009 0.00129 0.00000 -0.07355 -0.07349 -1.66357 D42 0.43005 0.00182 0.00000 -0.07149 -0.07159 0.35846 D43 2.51698 0.00152 0.00000 -0.06669 -0.06638 2.45059 D44 -0.35314 -0.00216 0.00000 -0.06006 -0.05958 -0.41272 D45 -2.48766 -0.00205 0.00000 -0.06239 -0.06191 -2.54957 D46 1.65620 -0.00209 0.00000 -0.04919 -0.04885 1.60735 D47 -2.41157 -0.00302 0.00000 -0.05426 -0.05425 -2.46581 D48 1.73710 -0.00291 0.00000 -0.05659 -0.05657 1.68052 D49 -0.40223 -0.00295 0.00000 -0.04339 -0.04352 -0.44575 D50 1.69669 -0.00206 0.00000 -0.04399 -0.04465 1.65204 D51 -0.43783 -0.00195 0.00000 -0.04632 -0.04698 -0.48481 D52 -2.57716 -0.00200 0.00000 -0.03313 -0.03392 -2.61108 D53 0.72826 -0.00134 0.00000 0.09934 0.09855 0.82681 D54 -1.28266 -0.00272 0.00000 0.10005 0.09999 -1.18267 D55 3.00886 -0.00150 0.00000 0.14543 0.14539 -3.12893 D56 0.99795 -0.00287 0.00000 0.14614 0.14682 1.14477 D57 -1.31428 -0.00117 0.00000 0.11278 0.11168 -1.20260 D58 2.95799 -0.00255 0.00000 0.11349 0.11312 3.07111 D59 -0.87495 0.00189 0.00000 0.01264 0.01340 -0.86155 D60 1.79438 0.00934 0.00000 0.00503 0.00603 1.80041 D61 1.19951 0.00346 0.00000 0.01247 0.01316 1.21267 D62 1.11131 0.00319 0.00000 0.01845 0.01842 1.12972 D63 -2.50256 0.01064 0.00000 0.01085 0.01104 -2.49151 D64 -3.09743 0.00476 0.00000 0.01828 0.01817 -3.07925 D65 -2.96945 0.00204 0.00000 0.01520 0.01552 -2.95393 D66 -0.30013 0.00949 0.00000 0.00760 0.00815 -0.29198 D67 -0.89500 0.00361 0.00000 0.01503 0.01528 -0.87972 D68 -0.85878 -0.00439 0.00000 0.09234 0.09138 -0.76739 D69 1.00532 -0.00172 0.00000 0.08148 0.08041 1.08572 D70 -2.98620 -0.00384 0.00000 0.08929 0.08849 -2.89771 D71 2.41740 0.00058 0.00000 -0.05215 -0.05328 2.36412 D72 0.58651 0.00129 0.00000 -0.07909 -0.07965 0.50686 D73 -2.10615 0.00445 0.00000 0.00904 0.01003 -2.09612 D74 -2.54983 0.00354 0.00000 -0.11015 -0.11039 -2.66022 D75 1.58270 0.00278 0.00000 -0.10187 -0.10261 1.48009 D76 -0.43818 0.00194 0.00000 -0.10042 -0.10130 -0.53948 D77 1.89463 -0.00314 0.00000 0.12079 0.12004 2.01467 D78 -2.13703 -0.00212 0.00000 0.12641 0.12641 -2.01061 D79 -0.12044 -0.00217 0.00000 0.11287 0.11251 -0.00793 Item Value Threshold Converged? Maximum Force 0.014636 0.000450 NO RMS Force 0.003889 0.000300 NO Maximum Displacement 0.413745 0.001800 NO RMS Displacement 0.073326 0.001200 NO Predicted change in Energy= 2.205277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394314 1.324207 -0.501444 2 6 0 2.113590 1.214042 -1.994876 3 6 0 2.752814 -1.100821 -1.307277 4 6 0 2.784365 0.036213 -0.165178 5 1 0 2.267590 2.181507 0.113589 6 1 0 1.901699 1.710469 -2.939118 7 1 0 3.052807 -2.031437 -0.817597 8 1 0 2.937741 -0.318584 0.838710 9 6 0 0.857882 0.218756 -1.737846 10 1 0 -0.091532 0.641389 -2.053851 11 1 0 0.641419 0.094705 -0.640116 12 6 0 1.387223 -1.155684 -2.098674 13 1 0 1.585947 -1.226707 -3.186509 14 1 0 0.778822 -2.019138 -1.812076 15 6 0 3.739864 -0.613841 -2.503167 16 6 0 3.640772 0.841671 -2.154581 17 6 0 5.424043 -0.860821 -0.996968 18 1 0 3.322541 -0.960129 -3.467034 19 1 0 4.398205 1.508710 -1.610356 20 1 0 6.506456 -0.703674 -0.964925 21 1 0 5.079033 -1.748858 -0.442481 22 8 0 5.076065 -1.059297 -2.418008 23 8 0 4.666410 0.241862 -0.603319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523576 0.000000 3 C 2.580436 2.497997 0.000000 4 C 1.387134 2.277063 1.611903 0.000000 5 H 1.062680 2.324937 3.609429 2.224197 0.000000 6 H 2.516769 1.087626 3.360157 3.358121 3.110430 7 H 3.434226 3.577883 1.093539 2.184694 4.385496 8 H 2.188627 3.325264 2.291583 1.075731 2.688003 9 C 2.260827 1.622794 2.348923 2.493580 3.044254 10 H 3.009260 2.279029 3.418037 3.493438 3.554605 11 H 2.145588 2.292504 2.516421 2.195724 2.750863 12 C 3.116927 2.480722 1.579290 2.666651 4.099512 13 H 3.790804 2.766884 2.215613 3.487063 4.792829 14 H 3.937706 3.502638 2.234899 3.310430 4.854898 15 C 3.094096 2.498856 1.625290 2.608015 4.102314 16 C 2.125879 1.580016 2.297753 2.310827 2.970756 17 C 3.768176 4.032366 2.699881 2.909373 4.522422 18 H 3.856750 2.890645 2.238065 3.490643 4.878900 19 H 2.297673 2.335412 3.099809 2.619402 2.822085 20 H 4.608343 4.902622 3.790086 3.878272 5.239795 21 H 4.081043 4.470185 2.564979 2.920424 4.864277 22 O 4.067690 3.758107 2.575450 3.395185 4.979893 23 O 2.518783 3.065690 2.441353 1.943284 3.167100 6 7 8 9 10 6 H 0.000000 7 H 4.452837 0.000000 8 H 4.411624 2.385469 0.000000 9 C 2.181241 3.275351 3.354577 0.000000 10 H 2.428909 4.308038 4.297087 1.086216 0.000000 11 H 3.079676 3.219747 2.762396 1.125724 1.683665 12 C 3.030819 2.276460 3.425356 1.516405 2.327703 13 H 2.964440 2.900174 4.342168 2.172110 2.754384 14 H 4.054756 2.481965 3.818309 2.240520 2.809693 15 C 2.995217 2.307113 3.449452 3.095925 4.056733 16 C 2.096350 3.223038 3.286372 2.882042 3.739031 17 C 4.773929 2.650524 3.137744 4.750181 5.813365 18 H 3.070762 2.870536 4.370251 3.233327 4.027139 19 H 2.835288 3.869264 3.386722 3.770162 4.594200 20 H 5.561413 3.703019 4.017104 5.775350 6.821173 21 H 5.319360 2.079941 2.876155 4.834003 5.919843 22 O 4.244969 2.756800 3.965766 4.459721 5.452432 23 O 3.905943 2.795982 2.319881 3.973987 4.990158 11 12 13 14 15 11 H 0.000000 12 C 2.060846 0.000000 13 H 3.020327 1.108115 0.000000 14 H 2.420888 1.094460 1.780018 0.000000 15 C 3.684203 2.447882 2.341350 3.349662 0.000000 16 C 3.442046 3.011816 3.092793 4.061071 1.499949 17 C 4.890181 4.194832 4.433841 4.856355 2.272905 18 H 4.036404 2.378257 1.779191 3.214171 1.105945 19 H 4.129675 4.050118 4.227950 5.058294 2.394942 20 H 5.928032 5.262722 5.424058 5.937500 3.166747 21 H 4.809386 4.089534 4.472581 4.521135 2.707039 22 O 4.915151 3.703893 3.577645 4.444632 1.411070 23 O 4.027848 3.865525 4.280049 4.656883 2.280381 16 17 18 19 20 16 C 0.000000 17 C 2.723712 0.000000 18 H 2.251729 3.244596 0.000000 19 H 1.146659 2.653916 3.271005 0.000000 20 H 3.466341 1.094230 4.057540 3.123451 0.000000 21 H 3.422093 1.102314 3.585426 3.526926 1.844693 22 O 2.396485 1.476427 2.045761 2.776051 2.069767 23 O 1.954000 1.394589 3.384026 1.640415 2.100135 21 22 23 21 H 0.000000 22 O 2.092417 0.000000 23 O 2.039385 2.270227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074530 -1.589220 0.036600 2 6 0 1.377155 -0.521566 -1.007343 3 6 0 0.172901 0.702611 0.806810 4 6 0 0.372903 -0.884660 1.003789 5 1 0 1.380673 -2.606727 0.020967 6 1 0 1.738342 -0.271515 -2.002305 7 1 0 -0.361076 1.053784 1.694151 8 1 0 0.100335 -1.270283 1.970329 9 6 0 2.345095 0.280722 0.018759 10 1 0 3.379741 0.313753 -0.310303 11 1 0 2.483235 -0.278538 0.985921 12 6 0 1.514132 1.465822 0.471004 13 1 0 1.345783 2.170188 -0.367713 14 1 0 1.885008 2.042801 1.323875 15 6 0 -0.621263 0.920677 -0.594376 16 6 0 -0.187518 -0.389168 -1.182608 17 6 0 -2.371483 -0.114102 0.421524 18 1 0 -0.263300 1.857928 -1.059713 19 1 0 -0.781960 -1.362882 -1.298136 20 1 0 -3.384482 -0.431780 0.156469 21 1 0 -2.272175 0.270063 1.449946 22 8 0 -2.027693 0.986341 -0.500793 23 8 0 -1.385911 -1.075527 0.199739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2221185 1.1806723 1.0252079 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.3007556862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008264 0.007003 0.000518 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.140992417983 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0038 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 0.005365000 -0.003558702 -0.005012784 2 6 0.003204729 -0.010003658 0.016393044 3 6 -0.002493917 0.005723419 -0.005350375 4 6 0.001346199 -0.013402368 0.004068819 5 1 0.002044955 0.000209968 -0.000541339 6 1 -0.006788275 0.027945759 0.015475461 7 1 0.000282265 -0.003868816 -0.006890970 8 1 0.001752142 -0.000128654 0.001456556 9 6 0.006350013 -0.004254809 -0.010683340 10 1 0.003233609 -0.004231574 -0.016373289 11 1 -0.011086833 0.009878947 -0.001249154 12 6 0.010888749 0.002837422 0.011004285 13 1 -0.004463093 -0.005396941 -0.000029132 14 1 -0.002624860 0.002324450 0.001394555 15 6 -0.009848694 -0.004127334 0.003092443 16 6 -0.020240628 -0.009615575 0.005771917 17 6 0.007536288 0.004846004 0.006691158 18 1 0.009063127 0.001881979 -0.004257021 19 1 0.003499565 0.012501497 -0.035981092 20 1 -0.001006569 0.002890498 -0.002326697 21 1 0.004298608 -0.001684702 0.000816725 22 8 -0.005020627 -0.006575207 0.009359468 23 8 0.004708246 -0.004191601 0.013170762 ------------------------------------------------------------------- Cartesian Forces: Max 0.035981092 RMS 0.009016255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016566266 RMS 0.004380330 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 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 0 0 0 0 Eigenvalues --- -0.00337 0.00266 0.00660 0.00914 0.01478 Eigenvalues --- 0.01564 0.01794 0.02279 0.02660 0.02936 Eigenvalues --- 0.03217 0.03332 0.03408 0.03706 0.03949 Eigenvalues --- 0.04042 0.04289 0.04492 0.04952 0.05533 Eigenvalues --- 0.05737 0.06068 0.06701 0.07089 0.07519 Eigenvalues --- 0.07801 0.08105 0.08462 0.08945 0.09080 Eigenvalues --- 0.09520 0.09618 0.11064 0.11377 0.12089 Eigenvalues --- 0.13392 0.15225 0.17658 0.20404 0.22432 Eigenvalues --- 0.22779 0.23479 0.24015 0.24766 0.25106 Eigenvalues --- 0.25245 0.25341 0.25469 0.25888 0.26693 Eigenvalues --- 0.27242 0.27526 0.27856 0.29137 0.29837 Eigenvalues --- 0.30311 0.30998 0.32138 0.33624 0.34107 Eigenvalues --- 0.42322 0.48091 0.63667 Eigenvectors required to have negative eigenvalues: R21 A39 D27 A41 D21 1 0.36268 -0.29478 0.23940 -0.20309 0.20234 D24 D17 A37 D1 D44 1 0.16818 -0.15221 0.14935 0.14380 -0.13967 RFO step: Lambda0=1.050297795D-02 Lambda=-4.25231736D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04137433 RMS(Int)= 0.00170992 Iteration 2 RMS(Cart)= 0.00162555 RMS(Int)= 0.00072754 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00072753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87914 -0.00068 0.00000 0.01097 0.01212 2.89126 R2 2.62130 0.00789 0.00000 0.00657 0.00692 2.62822 R3 2.00817 -0.00039 0.00000 0.00019 0.00019 2.00837 R4 2.05532 0.00064 0.00000 0.00414 0.00414 2.05945 R5 3.06664 -0.00313 0.00000 -0.02800 -0.02867 3.03796 R6 2.98580 -0.00232 0.00000 -0.03922 -0.03924 2.94655 R7 3.04606 -0.00336 0.00000 -0.02613 -0.02689 3.01917 R8 2.06649 0.00028 0.00000 0.00435 0.00435 2.07084 R9 2.98443 -0.00176 0.00000 -0.01141 -0.01076 2.97367 R10 3.07135 -0.00731 0.00000 -0.02690 -0.02777 3.04358 R11 2.03284 0.00165 0.00000 0.00468 0.00468 2.03752 R12 2.05265 0.00029 0.00000 0.00085 0.00085 2.05351 R13 2.12731 -0.00017 0.00000 0.00380 0.00380 2.13111 R14 2.86559 0.00127 0.00000 -0.00960 -0.00952 2.85607 R15 2.09403 -0.00043 0.00000 -0.00169 -0.00169 2.09234 R16 2.06823 -0.00001 0.00000 0.00464 0.00464 2.07287 R17 2.83449 0.00530 0.00000 0.01459 0.01493 2.84942 R18 2.08993 -0.00030 0.00000 0.00226 0.00226 2.09219 R19 2.66653 0.00309 0.00000 -0.00739 -0.00730 2.65923 R20 2.16687 -0.00749 0.00000 0.00101 0.00101 2.16788 R21 3.69253 0.01657 0.00000 0.17743 0.17739 3.86991 R22 2.06779 -0.00065 0.00000 -0.00047 -0.00047 2.06732 R23 2.08307 0.00042 0.00000 0.00139 0.00139 2.08446 R24 2.79004 0.00626 0.00000 0.01627 0.01625 2.80630 R25 2.63539 0.00058 0.00000 -0.03052 -0.03063 2.60476 A1 1.79496 0.00203 0.00000 0.02326 0.02371 1.81867 A2 2.21889 -0.00095 0.00000 -0.01315 -0.01335 2.20554 A3 2.26830 -0.00115 0.00000 -0.01007 -0.01032 2.25798 A4 2.59420 -0.00456 0.00000 -0.04596 -0.04691 2.54729 A5 1.60247 0.00527 0.00000 0.02701 0.02696 1.62943 A6 1.50878 -0.00405 0.00000 -0.03418 -0.03463 1.47415 A7 1.84076 -0.00118 0.00000 0.03212 0.03403 1.87479 A8 1.78045 0.00405 0.00000 0.01162 0.00976 1.79021 A9 2.23876 -0.00147 0.00000 -0.01606 -0.01635 2.22240 A10 1.85215 -0.00040 0.00000 0.01778 0.01857 1.87072 A11 1.97848 0.00269 0.00000 0.03253 0.03274 2.01123 A12 1.87350 -0.00211 0.00000 -0.03571 -0.03679 1.83671 A13 2.01755 0.00022 0.00000 -0.02946 -0.03001 1.98754 A14 2.00189 0.00027 0.00000 0.00681 0.00725 2.00915 A15 1.73840 -0.00077 0.00000 0.00648 0.00692 1.74533 A16 2.06885 -0.00138 0.00000 -0.00907 -0.01061 2.05824 A17 2.18043 0.00036 0.00000 -0.00812 -0.00738 2.17305 A18 2.01679 0.00119 0.00000 0.01337 0.01392 2.03071 A19 1.97320 -0.00119 0.00000 0.00805 0.00855 1.98175 A20 1.95069 -0.00022 0.00000 -0.00442 -0.00467 1.94602 A21 1.82151 0.00257 0.00000 0.00078 0.00008 1.82159 A22 1.72996 0.00042 0.00000 -0.00872 -0.00878 1.72119 A23 2.20006 -0.00177 0.00000 0.00551 0.00568 2.20574 A24 1.77141 0.00016 0.00000 -0.00506 -0.00492 1.76649 A25 1.72249 0.00221 0.00000 0.01186 0.01214 1.73464 A26 1.91675 -0.00034 0.00000 0.00120 0.00076 1.91752 A27 1.95720 0.00047 0.00000 0.00075 0.00067 1.95786 A28 1.93295 -0.00069 0.00000 0.00019 0.00030 1.93325 A29 1.88199 -0.00035 0.00000 -0.00769 -0.00747 1.87453 A30 1.65051 0.00339 0.00000 0.00595 0.00408 1.65459 A31 1.89472 -0.00017 0.00000 0.00600 0.00604 1.90076 A32 2.02205 -0.00193 0.00000 0.00294 0.00385 2.02590 A33 2.07311 -0.00249 0.00000 -0.01212 -0.01129 2.06182 A34 1.93357 -0.00150 0.00000 0.01603 0.01648 1.95005 A35 1.88712 0.00240 0.00000 -0.01589 -0.01637 1.87075 A36 1.89235 0.00036 0.00000 0.04895 0.04881 1.94116 A37 2.04137 0.00033 0.00000 0.08423 0.08285 2.12422 A38 2.09375 0.00082 0.00000 -0.01405 -0.01283 2.08092 A39 2.25383 0.00198 0.00000 -0.14866 -0.14731 2.10653 A40 1.42220 -0.00058 0.00000 -0.03298 -0.03239 1.38981 A41 0.99447 0.00481 0.00000 -0.07254 -0.06929 0.92518 A42 1.99388 -0.00054 0.00000 -0.00751 -0.00778 1.98610 A43 1.85525 0.00036 0.00000 -0.01200 -0.01212 1.84313 A44 1.99938 -0.00043 0.00000 0.01281 0.01240 2.01178 A45 1.87767 0.00047 0.00000 -0.00898 -0.00870 1.86897 A46 1.90177 0.00278 0.00000 0.02145 0.02175 1.92352 A47 1.82340 -0.00294 0.00000 -0.00895 -0.00920 1.81420 A48 1.81196 0.00662 0.00000 0.02566 0.02613 1.83809 A49 1.87945 0.00120 0.00000 0.00059 0.00023 1.87968 A50 3.67969 0.00268 0.00000 0.01261 0.01281 3.69250 A51 2.16902 0.00020 0.00000 0.00213 0.00202 2.17104 D1 -2.96155 -0.00120 0.00000 0.05762 0.05611 -2.90544 D2 1.15083 -0.00385 0.00000 -0.01542 -0.01564 1.13519 D3 -1.08734 -0.00212 0.00000 0.00184 0.00238 -1.08496 D4 0.22520 0.00027 0.00000 0.05672 0.05535 0.28054 D5 -1.94561 -0.00238 0.00000 -0.01632 -0.01640 -1.96201 D6 2.09941 -0.00066 0.00000 0.00093 0.00162 2.10103 D7 -0.05309 0.00237 0.00000 -0.00412 -0.00430 -0.05739 D8 -2.98768 0.00126 0.00000 0.01718 0.01694 -2.97075 D9 3.04153 0.00086 0.00000 -0.00325 -0.00358 3.03796 D10 0.10694 -0.00026 0.00000 0.01805 0.01767 0.12461 D11 2.02764 0.00817 0.00000 0.01960 0.02041 2.04805 D12 0.09347 0.00848 0.00000 0.02832 0.02910 0.12257 D13 -1.80702 0.00708 0.00000 0.03554 0.03660 -1.77042 D14 -0.65200 0.01082 0.00000 0.03669 0.03570 -0.61630 D15 -2.58617 0.01114 0.00000 0.04541 0.04439 -2.54178 D16 1.79652 0.00973 0.00000 0.05263 0.05190 1.84842 D17 -2.73876 0.00718 0.00000 -0.00246 -0.00245 -2.74121 D18 1.61026 0.00749 0.00000 0.00625 0.00624 1.61650 D19 -0.29023 0.00609 0.00000 0.01348 0.01375 -0.27649 D20 1.89916 -0.00376 0.00000 -0.04964 -0.04964 1.84952 D21 -0.82918 -0.00966 0.00000 0.02315 0.02448 -0.80470 D22 0.31645 -0.00355 0.00000 -0.03360 -0.03371 0.28273 D23 -1.77507 -0.00885 0.00000 -0.10584 -0.10644 -1.88151 D24 1.77977 -0.01475 0.00000 -0.03305 -0.03232 1.74745 D25 2.92540 -0.00864 0.00000 -0.08979 -0.09051 2.83489 D26 0.33694 -0.00739 0.00000 -0.05822 -0.05832 0.27862 D27 -2.39141 -0.01329 0.00000 0.01457 0.01580 -2.37560 D28 -1.24577 -0.00718 0.00000 -0.04217 -0.04239 -1.28817 D29 -3.10002 -0.00064 0.00000 0.05526 0.05487 -3.04515 D30 -0.14630 0.00031 0.00000 0.03368 0.03313 -0.11316 D31 -0.86722 0.00124 0.00000 0.05368 0.05417 -0.81305 D32 2.08650 0.00218 0.00000 0.03210 0.03244 2.11894 D33 1.03485 0.00042 0.00000 0.05681 0.05637 1.09122 D34 -2.29462 0.00136 0.00000 0.03524 0.03463 -2.25998 D35 0.32136 0.00129 0.00000 -0.03732 -0.03798 0.28338 D36 2.34340 0.00144 0.00000 -0.03106 -0.03155 2.31184 D37 -1.84766 0.00108 0.00000 -0.03945 -0.04001 -1.88766 D38 2.46528 0.00321 0.00000 -0.00940 -0.00968 2.45560 D39 -1.79587 0.00337 0.00000 -0.00314 -0.00325 -1.79912 D40 0.29626 0.00300 0.00000 -0.01153 -0.01170 0.28456 D41 -1.66357 0.00313 0.00000 -0.01191 -0.01159 -1.67516 D42 0.35846 0.00329 0.00000 -0.00565 -0.00516 0.35330 D43 2.45059 0.00293 0.00000 -0.01404 -0.01361 2.43699 D44 -0.41272 -0.00493 0.00000 -0.09400 -0.09337 -0.50608 D45 -2.54957 -0.00366 0.00000 -0.08520 -0.08466 -2.63423 D46 1.60735 -0.00533 0.00000 -0.07108 -0.07056 1.53679 D47 -2.46581 -0.00315 0.00000 -0.09590 -0.09567 -2.56148 D48 1.68052 -0.00188 0.00000 -0.08709 -0.08697 1.59356 D49 -0.44575 -0.00355 0.00000 -0.07297 -0.07287 -0.51861 D50 1.65204 -0.00305 0.00000 -0.06794 -0.06753 1.58450 D51 -0.48481 -0.00178 0.00000 -0.05914 -0.05883 -0.54364 D52 -2.61108 -0.00345 0.00000 -0.04502 -0.04473 -2.65581 D53 0.82681 -0.00216 0.00000 0.02240 0.02167 0.84849 D54 -1.18267 -0.00262 0.00000 0.01517 0.01470 -1.16797 D55 -3.12893 -0.00272 0.00000 0.04211 0.04176 -3.08718 D56 1.14477 -0.00318 0.00000 0.03488 0.03478 1.17955 D57 -1.20260 -0.00289 0.00000 0.02889 0.02863 -1.17397 D58 3.07111 -0.00335 0.00000 0.02167 0.02165 3.09276 D59 -0.86155 0.00192 0.00000 0.05280 0.05390 -0.80764 D60 1.80041 0.00816 0.00000 0.05167 0.05182 1.85222 D61 1.21267 0.00261 0.00000 0.02879 0.03012 1.24278 D62 1.12972 0.00304 0.00000 0.05969 0.05986 1.18958 D63 -2.49151 0.00929 0.00000 0.05855 0.05778 -2.43374 D64 -3.07925 0.00374 0.00000 0.03567 0.03608 -3.04318 D65 -2.95393 0.00289 0.00000 0.04168 0.04226 -2.91166 D66 -0.29198 0.00914 0.00000 0.04055 0.04018 -0.25180 D67 -0.87972 0.00358 0.00000 0.01767 0.01848 -0.86124 D68 -0.76739 -0.00417 0.00000 0.01274 0.01289 -0.75450 D69 1.08572 -0.00194 0.00000 0.03151 0.03038 1.11610 D70 -2.89771 -0.00448 0.00000 0.01522 0.01507 -2.88264 D71 2.36412 0.00182 0.00000 0.01228 0.01172 2.37584 D72 0.50686 0.00172 0.00000 -0.02566 -0.02677 0.48009 D73 -2.09612 0.00387 0.00000 0.09531 0.09858 -1.99754 D74 -2.66022 0.00430 0.00000 -0.02909 -0.02929 -2.68951 D75 1.48009 0.00448 0.00000 -0.00845 -0.00884 1.47125 D76 -0.53948 0.00251 0.00000 -0.02464 -0.02538 -0.56486 D77 2.01467 -0.00492 0.00000 0.01368 0.01352 2.02819 D78 -2.01061 -0.00359 0.00000 0.03261 0.03289 -1.97772 D79 -0.00793 -0.00328 0.00000 0.02736 0.02782 0.01989 Item Value Threshold Converged? Maximum Force 0.016566 0.000450 NO RMS Force 0.004380 0.000300 NO Maximum Displacement 0.161941 0.001800 NO RMS Displacement 0.041427 0.001200 NO Predicted change in Energy=-1.215668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432562 1.307643 -0.518789 2 6 0 2.069634 1.221312 -2.002603 3 6 0 2.738943 -1.107157 -1.320797 4 6 0 2.837929 0.018228 -0.191072 5 1 0 2.340592 2.164134 0.103682 6 1 0 1.847062 1.779609 -2.911702 7 1 0 3.003130 -2.061404 -0.851231 8 1 0 3.023436 -0.326989 0.813390 9 6 0 0.840819 0.218350 -1.740831 10 1 0 -0.123659 0.629740 -2.026117 11 1 0 0.646703 0.081456 -0.638395 12 6 0 1.381114 -1.142558 -2.115313 13 1 0 1.582732 -1.199332 -3.202539 14 1 0 0.768354 -2.012644 -1.849411 15 6 0 3.734582 -0.621834 -2.490061 16 6 0 3.571369 0.847430 -2.193025 17 6 0 5.420548 -0.831938 -0.939963 18 1 0 3.361302 -1.002928 -3.460212 19 1 0 4.409622 1.437397 -1.677933 20 1 0 6.504350 -0.684921 -0.916489 21 1 0 5.081340 -1.729771 -0.396321 22 8 0 5.075440 -1.031737 -2.370449 23 8 0 4.670164 0.262452 -0.566918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529991 0.000000 3 C 2.562878 2.516863 0.000000 4 C 1.390796 2.306368 1.597676 0.000000 5 H 1.062782 2.323524 3.590149 2.222417 0.000000 6 H 2.508305 1.089814 3.414652 3.389116 3.079605 7 H 3.433154 3.601846 1.095844 2.188143 4.382464 8 H 2.189945 3.352132 2.290055 1.078208 2.678742 9 C 2.283329 1.607621 2.352928 2.535794 3.072072 10 H 3.043987 2.271794 3.421809 3.537279 3.600408 11 H 2.169593 2.277075 2.501189 2.237313 2.785226 12 C 3.107719 2.464679 1.573597 2.678141 4.096187 13 H 3.769568 2.745257 2.210491 3.482370 4.776855 14 H 3.945180 3.489308 2.232165 3.340310 4.871548 15 C 3.050254 2.531176 1.610594 2.549317 4.053681 16 C 2.076474 1.559249 2.296546 2.287646 2.919483 17 C 3.699088 4.071076 2.722458 2.820202 4.421738 18 H 3.853993 2.956395 2.230536 3.464672 4.875804 19 H 2.295477 2.372265 3.064876 2.587472 2.825452 20 H 4.550597 4.947734 3.810517 3.803063 5.147305 21 H 4.031986 4.512140 2.594056 2.851407 4.787922 22 O 3.985743 3.774442 2.562552 3.295234 4.879991 23 O 2.470142 3.121435 2.484708 1.886263 3.081072 6 7 8 9 10 6 H 0.000000 7 H 4.509480 0.000000 8 H 4.438234 2.404073 0.000000 9 C 2.195676 3.265617 3.403712 0.000000 10 H 2.447489 4.289455 4.345381 1.086668 0.000000 11 H 3.080992 3.192162 2.814848 1.127735 1.679239 12 C 3.064376 2.252358 3.455383 1.511365 2.326658 13 H 3.004753 2.879122 4.354801 2.167220 2.764280 14 H 4.083290 2.448053 3.875220 2.234809 2.794478 15 C 3.083414 2.300684 3.391968 3.105014 4.082610 16 C 2.087748 3.253401 3.273839 2.838331 3.705197 17 C 4.845382 2.713552 3.012534 4.766383 5.835620 18 H 3.215011 2.838211 4.339898 3.286430 4.106968 19 H 2.864613 3.860474 3.352798 3.771788 4.617810 20 H 5.634281 3.762646 3.903506 5.794051 6.847636 21 H 5.394761 2.153110 2.768784 4.856429 5.942688 22 O 4.314979 2.768158 3.852819 4.459949 5.468976 23 O 3.971106 2.874046 2.228093 4.005483 5.024430 11 12 13 14 15 11 H 0.000000 12 C 2.053986 0.000000 13 H 3.015195 1.107218 0.000000 14 H 2.422109 1.096918 1.776413 0.000000 15 C 3.668553 2.439344 2.339141 3.338157 0.000000 16 C 3.399598 2.960288 3.027049 4.019327 1.507848 17 C 4.869787 4.218406 4.470241 4.885086 2.299876 18 H 4.062953 2.397789 1.807838 3.215212 1.107142 19 H 4.132647 4.002415 4.155486 5.019065 2.314231 20 H 5.914111 5.281492 5.450960 5.961111 3.186178 21 H 4.796369 4.122066 4.516246 4.559971 2.724891 22 O 4.883946 3.704783 3.594366 4.447993 1.407206 23 O 4.028164 3.897361 4.314573 4.695206 2.314251 16 17 18 19 20 16 C 0.000000 17 C 2.794620 0.000000 18 H 2.252491 3.259047 0.000000 19 H 1.147191 2.591612 3.198543 0.000000 20 H 3.546833 1.093981 4.055911 3.077649 0.000000 21 H 3.485703 1.103047 3.588072 3.482052 1.840446 22 O 2.413499 1.485028 2.031424 2.649437 2.067865 23 O 2.047870 1.378378 3.418400 1.637905 2.093790 21 22 23 21 H 0.000000 22 O 2.093912 0.000000 23 O 2.041352 2.256523 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981391 -1.596659 0.052116 2 6 0 1.418528 -0.558244 -0.983005 3 6 0 0.188420 0.722742 0.800393 4 6 0 0.269992 -0.861062 0.993986 5 1 0 1.222632 -2.631688 0.047150 6 1 0 1.826261 -0.393461 -1.980149 7 1 0 -0.319275 1.130903 1.681599 8 1 0 -0.059762 -1.244424 1.946261 9 6 0 2.364002 0.220465 0.058214 10 1 0 3.414608 0.212111 -0.219286 11 1 0 2.443573 -0.332667 1.037754 12 6 0 1.554692 1.429249 0.468193 13 1 0 1.422500 2.121294 -0.385933 14 1 0 1.932071 2.018793 1.312736 15 6 0 -0.585065 0.939223 -0.595627 16 6 0 -0.111674 -0.356485 -1.204436 17 6 0 -2.379266 -0.092340 0.407442 18 1 0 -0.241417 1.887154 -1.052895 19 1 0 -0.827017 -1.246167 -1.317567 20 1 0 -3.399664 -0.368289 0.125602 21 1 0 -2.293400 0.308632 1.431435 22 8 0 -1.989122 0.998024 -0.522182 23 8 0 -1.426782 -1.065964 0.195887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2362451 1.1801578 1.0265318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.5621002319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.002397 0.008321 0.012278 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.128174658124 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0034 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 0.003897539 0.005276097 -0.016615011 2 6 0.004576203 -0.006357443 0.012124267 3 6 0.003173429 -0.001115412 -0.005147859 4 6 0.014366579 -0.019688333 0.006247791 5 1 0.002977981 0.000729544 -0.000838991 6 1 -0.008121594 0.025853537 0.017061928 7 1 0.001306811 -0.002779089 -0.005686957 8 1 -0.001113833 -0.000838294 0.002577668 9 6 0.005489371 -0.001262125 -0.006326062 10 1 0.002800396 -0.004140917 -0.016918200 11 1 -0.010195291 0.010614938 -0.000683312 12 6 0.006874196 -0.000720104 0.009501336 13 1 -0.004137744 -0.005343938 -0.001052002 14 1 -0.002061960 0.002544197 0.001432165 15 6 -0.012325581 -0.004154604 0.004093013 16 6 -0.022773620 -0.006449209 0.000854393 17 6 0.007158933 -0.000555141 0.004531695 18 1 0.008122837 0.002723319 -0.004124662 19 1 0.000189705 0.015824425 -0.031792411 20 1 -0.000818409 0.003462671 -0.002333653 21 1 0.004156173 -0.001339194 0.000432586 22 8 -0.002845518 -0.006714003 0.008580869 23 8 -0.000696602 -0.005570923 0.024081406 ------------------------------------------------------------------- Cartesian Forces: Max 0.031792411 RMS 0.009346878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021764737 RMS 0.005145226 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 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 0 0 0 0 0 Eigenvalues --- -0.02693 0.00361 0.00735 0.00998 0.01465 Eigenvalues --- 0.01566 0.01811 0.02349 0.02655 0.02933 Eigenvalues --- 0.03248 0.03353 0.03448 0.03736 0.03954 Eigenvalues --- 0.04103 0.04300 0.04498 0.05005 0.05525 Eigenvalues --- 0.05738 0.06092 0.06684 0.07118 0.07524 Eigenvalues --- 0.07829 0.08149 0.08485 0.08924 0.09126 Eigenvalues --- 0.09466 0.09617 0.11257 0.11450 0.12207 Eigenvalues --- 0.13643 0.15190 0.17703 0.20441 0.22435 Eigenvalues --- 0.22781 0.23461 0.23986 0.24718 0.25104 Eigenvalues --- 0.25241 0.25339 0.25485 0.25897 0.26688 Eigenvalues --- 0.27249 0.27633 0.27834 0.29162 0.29853 Eigenvalues --- 0.30303 0.30972 0.32158 0.33765 0.34132 Eigenvalues --- 0.42309 0.48099 0.63654 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D73 D27 1 0.40838 -0.24887 -0.17626 0.16622 0.16563 D45 D31 D46 D47 D1 1 -0.15869 0.15274 -0.14972 -0.14907 0.14512 RFO step: Lambda0=9.767375932D-03 Lambda=-4.46900457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.06058238 RMS(Int)= 0.00446267 Iteration 2 RMS(Cart)= 0.00598328 RMS(Int)= 0.00142485 Iteration 3 RMS(Cart)= 0.00003606 RMS(Int)= 0.00142434 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00142434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89126 -0.00695 0.00000 -0.01310 -0.01199 2.87927 R2 2.62822 0.01775 0.00000 0.00234 0.00212 2.63034 R3 2.00837 -0.00016 0.00000 0.00090 0.00090 2.00927 R4 2.05945 0.00067 0.00000 0.00382 0.00382 2.06327 R5 3.03796 -0.00160 0.00000 -0.00875 -0.00881 3.02915 R6 2.94655 -0.00777 0.00000 0.00072 0.00038 2.94693 R7 3.01917 -0.00238 0.00000 -0.01077 -0.01195 3.00722 R8 2.07084 0.00030 0.00000 0.00130 0.00130 2.07215 R9 2.97367 0.00242 0.00000 -0.01088 -0.01001 2.96366 R10 3.04358 -0.01169 0.00000 -0.01511 -0.01604 3.02754 R11 2.03752 0.00248 0.00000 0.00073 0.00073 2.03825 R12 2.05351 0.00039 0.00000 0.00374 0.00374 2.05725 R13 2.13111 -0.00020 0.00000 -0.00556 -0.00556 2.12556 R14 2.85607 0.00641 0.00000 0.00754 0.00745 2.86352 R15 2.09234 0.00055 0.00000 0.00087 0.00087 2.09320 R16 2.07287 -0.00052 0.00000 -0.00162 -0.00162 2.07126 R17 2.84942 0.00798 0.00000 0.01457 0.01499 2.86441 R18 2.09219 -0.00006 0.00000 -0.00109 -0.00109 2.09111 R19 2.65923 0.00322 0.00000 0.00203 0.00257 2.66180 R20 2.16788 -0.00600 0.00000 -0.04413 -0.04413 2.12375 R21 3.86991 0.02176 0.00000 -0.15038 -0.15059 3.71932 R22 2.06732 -0.00040 0.00000 0.00044 0.00044 2.06777 R23 2.08446 0.00003 0.00000 -0.00335 -0.00335 2.08111 R24 2.80630 0.00723 0.00000 -0.00703 -0.00676 2.79954 R25 2.60476 0.00620 0.00000 0.01204 0.01204 2.61680 A1 1.81867 0.00369 0.00000 0.01035 0.01133 1.83000 A2 2.20554 -0.00194 0.00000 -0.00645 -0.00697 2.19857 A3 2.25798 -0.00182 0.00000 -0.00443 -0.00493 2.25305 A4 2.54729 -0.00519 0.00000 -0.04866 -0.04990 2.49739 A5 1.62943 0.00840 0.00000 0.02348 0.02224 1.65167 A6 1.47415 -0.00933 0.00000 0.03185 0.03327 1.50743 A7 1.87479 -0.00218 0.00000 -0.02110 -0.02088 1.85391 A8 1.79021 0.00802 0.00000 0.01693 0.01833 1.80855 A9 2.22240 -0.00340 0.00000 -0.00170 -0.00403 2.21837 A10 1.87072 -0.00044 0.00000 -0.00587 -0.00579 1.86493 A11 2.01123 0.00406 0.00000 -0.01765 -0.01789 1.99334 A12 1.83671 -0.00692 0.00000 0.02598 0.02670 1.86341 A13 1.98754 0.00068 0.00000 0.01950 0.02014 2.00768 A14 2.00915 0.00149 0.00000 -0.01518 -0.01457 1.99457 A15 1.74533 0.00076 0.00000 -0.00720 -0.00873 1.73660 A16 2.05824 -0.00312 0.00000 0.00481 0.00319 2.06143 A17 2.17305 0.00074 0.00000 0.00611 0.00621 2.17926 A18 2.03071 0.00223 0.00000 0.00021 0.00025 2.03096 A19 1.98175 -0.00130 0.00000 -0.01070 -0.01001 1.97174 A20 1.94602 -0.00182 0.00000 -0.01886 -0.01936 1.92666 A21 1.82159 0.00404 0.00000 0.03712 0.03566 1.85725 A22 1.72119 0.00096 0.00000 0.02179 0.02193 1.74311 A23 2.20574 -0.00272 0.00000 -0.04722 -0.04588 2.15986 A24 1.76649 0.00041 0.00000 0.01799 0.01792 1.78442 A25 1.73464 0.00214 0.00000 0.01898 0.01736 1.75199 A26 1.91752 -0.00046 0.00000 0.00110 0.00129 1.91881 A27 1.95786 0.00022 0.00000 0.00387 0.00461 1.96247 A28 1.93325 -0.00122 0.00000 -0.00886 -0.00847 1.92478 A29 1.87453 -0.00018 0.00000 -0.00334 -0.00364 1.87089 A30 1.65459 0.00346 0.00000 0.03070 0.03190 1.68649 A31 1.90076 0.00319 0.00000 0.00514 0.00335 1.90411 A32 2.02590 -0.00667 0.00000 -0.02355 -0.02194 2.00396 A33 2.06182 -0.00486 0.00000 -0.01873 -0.01888 2.04294 A34 1.95005 0.00105 0.00000 -0.01369 -0.01475 1.93530 A35 1.87075 0.00301 0.00000 0.01773 0.01823 1.88898 A36 1.94116 0.00341 0.00000 -0.01616 -0.01782 1.92334 A37 2.12422 -0.00442 0.00000 -0.05946 -0.06407 2.06015 A38 2.08092 -0.00416 0.00000 -0.03068 -0.03031 2.05061 A39 2.10653 0.00386 0.00000 0.13274 0.13190 2.23843 A40 1.38981 -0.00160 0.00000 0.03148 0.03095 1.42076 A41 0.92518 0.00970 0.00000 0.13914 0.13862 1.06381 A42 1.98610 -0.00011 0.00000 0.00609 0.00601 1.99210 A43 1.84313 -0.00052 0.00000 0.00111 0.00220 1.84533 A44 2.01178 -0.00164 0.00000 -0.01672 -0.01656 1.99521 A45 1.86897 -0.00018 0.00000 0.00628 0.00558 1.87456 A46 1.92352 0.00228 0.00000 -0.00221 -0.00209 1.92144 A47 1.81420 0.00012 0.00000 0.00774 0.00690 1.82110 A48 1.83809 0.00355 0.00000 0.00643 0.00507 1.84316 A49 1.87968 -0.00190 0.00000 0.01126 0.00953 1.88921 A50 3.69250 0.00236 0.00000 0.02285 0.02196 3.71447 A51 2.17104 0.00089 0.00000 0.00133 0.00131 2.17235 D1 -2.90544 -0.00050 0.00000 -0.08468 -0.08330 -2.98874 D2 1.13519 -0.00551 0.00000 -0.02325 -0.02362 1.11157 D3 -1.08496 -0.00145 0.00000 -0.01974 -0.01941 -1.10436 D4 0.28054 0.00120 0.00000 -0.07297 -0.07198 0.20857 D5 -1.96201 -0.00382 0.00000 -0.01154 -0.01230 -1.97431 D6 2.10103 0.00025 0.00000 -0.00803 -0.00809 2.09294 D7 -0.05739 0.00287 0.00000 0.02770 0.02748 -0.02992 D8 -2.97075 0.00340 0.00000 -0.03146 -0.03184 -3.00258 D9 3.03796 0.00111 0.00000 0.01545 0.01562 3.05358 D10 0.12461 0.00163 0.00000 -0.04371 -0.04369 0.08091 D11 2.04805 0.00983 0.00000 0.10906 0.10884 2.15689 D12 0.12257 0.01052 0.00000 0.09986 0.09928 0.22185 D13 -1.77042 0.00876 0.00000 0.06820 0.06895 -1.70146 D14 -0.61630 0.01139 0.00000 0.16813 0.16900 -0.44730 D15 -2.54178 0.01208 0.00000 0.15893 0.15944 -2.38234 D16 1.84842 0.01031 0.00000 0.12727 0.12912 1.97754 D17 -2.74121 0.00449 0.00000 0.16697 0.16735 -2.57386 D18 1.61650 0.00518 0.00000 0.15777 0.15779 1.77429 D19 -0.27649 0.00341 0.00000 0.12611 0.12746 -0.14902 D20 1.84952 -0.00057 0.00000 -0.04528 -0.04703 1.80250 D21 -0.80470 -0.00768 0.00000 -0.20085 -0.19619 -1.00089 D22 0.28273 0.00106 0.00000 -0.06247 -0.06294 0.21979 D23 -1.88151 -0.00707 0.00000 -0.08488 -0.08594 -1.96745 D24 1.74745 -0.01418 0.00000 -0.24045 -0.23510 1.51235 D25 2.83489 -0.00544 0.00000 -0.10208 -0.10186 2.73303 D26 0.27862 -0.00438 0.00000 -0.09935 -0.10045 0.17817 D27 -2.37560 -0.01149 0.00000 -0.25493 -0.24961 -2.62522 D28 -1.28817 -0.00275 0.00000 -0.11655 -0.11637 -1.40454 D29 -3.04515 -0.00058 0.00000 -0.06280 -0.06280 -3.10795 D30 -0.11316 -0.00119 0.00000 -0.00774 -0.00777 -0.12094 D31 -0.81305 0.00305 0.00000 -0.05495 -0.05416 -0.86721 D32 2.11894 0.00244 0.00000 0.00011 0.00086 2.11980 D33 1.09122 0.00168 0.00000 -0.05611 -0.05720 1.03402 D34 -2.25998 0.00107 0.00000 -0.00105 -0.00218 -2.26216 D35 0.28338 0.00015 0.00000 0.07557 0.07549 0.35886 D36 2.31184 -0.00036 0.00000 0.07520 0.07491 2.38675 D37 -1.88766 -0.00074 0.00000 0.07423 0.07418 -1.81348 D38 2.45560 0.00362 0.00000 0.06924 0.06940 2.52500 D39 -1.79912 0.00312 0.00000 0.06888 0.06882 -1.73030 D40 0.28456 0.00273 0.00000 0.06791 0.06809 0.35265 D41 -1.67516 0.00625 0.00000 0.05612 0.05617 -1.61899 D42 0.35330 0.00575 0.00000 0.05575 0.05560 0.40890 D43 2.43699 0.00536 0.00000 0.05478 0.05486 2.49185 D44 -0.50608 -0.00766 0.00000 0.02333 0.02406 -0.48202 D45 -2.63423 -0.00488 0.00000 0.02837 0.02898 -2.60525 D46 1.53679 -0.00669 0.00000 0.01746 0.01779 1.55458 D47 -2.56148 -0.00329 0.00000 0.02151 0.02156 -2.53992 D48 1.59356 -0.00051 0.00000 0.02655 0.02648 1.62004 D49 -0.51861 -0.00232 0.00000 0.01564 0.01529 -0.50332 D50 1.58450 -0.00538 0.00000 0.01031 0.01024 1.59474 D51 -0.54364 -0.00260 0.00000 0.01536 0.01516 -0.52848 D52 -2.65581 -0.00440 0.00000 0.00444 0.00397 -2.65184 D53 0.84849 -0.00302 0.00000 -0.07343 -0.07412 0.77437 D54 -1.16797 -0.00312 0.00000 -0.08092 -0.08108 -1.24905 D55 -3.08718 -0.00292 0.00000 -0.09452 -0.09465 3.10136 D56 1.17955 -0.00302 0.00000 -0.10201 -0.10161 1.07794 D57 -1.17397 -0.00258 0.00000 -0.07255 -0.07310 -1.24708 D58 3.09276 -0.00269 0.00000 -0.08004 -0.08007 3.01269 D59 -0.80764 0.00020 0.00000 0.01450 0.01484 -0.79280 D60 1.85222 0.00459 0.00000 0.10755 0.11440 1.96663 D61 1.24278 -0.00482 0.00000 -0.00757 -0.00714 1.23564 D62 1.18958 0.00452 0.00000 0.03350 0.03200 1.22159 D63 -2.43374 0.00890 0.00000 0.12656 0.13157 -2.30217 D64 -3.04318 -0.00050 0.00000 0.01143 0.01002 -3.03316 D65 -2.91166 0.00560 0.00000 0.02986 0.02836 -2.88330 D66 -0.25180 0.00999 0.00000 0.12292 0.12793 -0.12387 D67 -0.86124 0.00058 0.00000 0.00779 0.00638 -0.85486 D68 -0.75450 -0.00127 0.00000 -0.09572 -0.09660 -0.85110 D69 1.11610 -0.00007 0.00000 -0.07943 -0.07851 1.03759 D70 -2.88264 -0.00327 0.00000 -0.10028 -0.10003 -2.98267 D71 2.37584 0.00422 0.00000 0.04427 0.04326 2.41910 D72 0.48009 0.00114 0.00000 0.04601 0.04776 0.52786 D73 -1.99754 0.00418 0.00000 0.03137 0.02693 -1.97061 D74 -2.68951 0.00434 0.00000 0.09189 0.09164 -2.59787 D75 1.47125 0.00485 0.00000 0.08095 0.08049 1.55174 D76 -0.56486 0.00229 0.00000 0.07711 0.07713 -0.48773 D77 2.02819 -0.00417 0.00000 -0.07730 -0.07837 1.94982 D78 -1.97772 -0.00366 0.00000 -0.08557 -0.08628 -2.06400 D79 0.01989 -0.00280 0.00000 -0.07530 -0.07718 -0.05729 Item Value Threshold Converged? Maximum Force 0.021765 0.000450 NO RMS Force 0.005145 0.000300 NO Maximum Displacement 0.303363 0.001800 NO RMS Displacement 0.063158 0.001200 NO Predicted change in Energy=-2.747004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450601 1.261899 -0.473857 2 6 0 2.113470 1.226266 -1.959309 3 6 0 2.728104 -1.143507 -1.307059 4 6 0 2.804261 -0.046468 -0.156796 5 1 0 2.367646 2.107593 0.165237 6 1 0 1.883180 1.860475 -2.817710 7 1 0 3.008362 -2.101063 -0.852165 8 1 0 2.985556 -0.411356 0.841879 9 6 0 0.863694 0.237792 -1.784787 10 1 0 -0.061409 0.647483 -2.186649 11 1 0 0.580956 0.151383 -0.699542 12 6 0 1.372750 -1.155102 -2.096017 13 1 0 1.568315 -1.258829 -3.181347 14 1 0 0.724818 -1.988965 -1.802399 15 6 0 3.710121 -0.656804 -2.475607 16 6 0 3.603796 0.827382 -2.186682 17 6 0 5.433275 -0.795296 -0.954758 18 1 0 3.317998 -1.009494 -3.448405 19 1 0 4.400683 1.520194 -1.801980 20 1 0 6.507351 -0.588677 -0.985996 21 1 0 5.160001 -1.666780 -0.339416 22 8 0 5.041834 -1.098475 -2.351021 23 8 0 4.652705 0.294888 -0.608715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523646 0.000000 3 C 2.560705 2.533581 0.000000 4 C 1.391915 2.312163 1.591351 0.000000 5 H 1.063259 2.314095 3.587093 2.221332 0.000000 6 H 2.484735 1.091836 3.466968 3.400777 3.032119 7 H 3.429829 3.619077 1.096534 2.178659 4.377032 8 H 2.194794 3.359910 2.284789 1.078593 2.680441 9 C 2.299045 1.602959 2.369016 2.548913 3.092025 10 H 3.101832 2.262028 3.429681 3.579656 3.682879 11 H 2.186265 2.256322 2.579935 2.297130 2.786909 12 C 3.104039 2.497653 1.568303 2.653087 4.092464 13 H 3.803025 2.822458 2.207117 3.485009 4.813663 14 H 3.912987 3.505807 2.230093 3.287155 4.832417 15 C 3.045459 2.522264 1.602105 2.563197 4.051937 16 C 2.110079 1.559448 2.329158 2.350171 2.949326 17 C 3.655087 4.014591 2.750148 2.847665 4.367978 18 H 3.841816 2.943964 2.225151 3.467858 4.865985 19 H 2.373489 2.311383 3.183986 2.776621 2.889329 20 H 4.488223 4.852582 3.833226 3.833332 5.072708 21 H 3.992002 4.502790 2.669132 2.865007 4.722055 22 O 3.976129 3.759412 2.538746 3.305764 4.874598 23 O 2.408850 3.023124 2.502149 1.933261 3.017680 6 7 8 9 10 6 H 0.000000 7 H 4.563242 0.000000 8 H 4.446239 2.392784 0.000000 9 C 2.177012 3.307510 3.438468 0.000000 10 H 2.377186 4.331148 4.424604 1.088649 0.000000 11 H 3.017188 3.314982 2.911143 1.124796 1.694178 12 C 3.142465 2.262130 3.433006 1.515307 2.305285 13 H 3.156173 2.864992 4.348923 2.164889 2.698045 14 H 4.146184 2.475900 3.819946 2.231152 2.777887 15 C 3.129128 2.283399 3.404549 3.062626 4.001137 16 C 2.103805 3.272807 3.329996 2.831482 3.669617 17 C 4.809042 2.756040 3.060497 4.757865 5.812978 18 H 3.270046 2.833348 4.344517 3.216668 3.969634 19 H 2.735932 3.994272 3.566996 3.762332 4.562879 20 H 5.544049 3.814203 3.971852 5.759512 6.791043 21 H 5.414889 2.254121 2.774843 4.916781 6.002600 22 O 4.353191 2.717860 3.859407 4.423017 5.396154 23 O 3.873111 2.916113 2.319998 3.967745 4.983680 11 12 13 14 15 11 H 0.000000 12 C 2.069779 0.000000 13 H 3.020419 1.107676 0.000000 14 H 2.412069 1.096063 1.773720 0.000000 15 C 3.687716 2.419853 2.334059 3.337648 0.000000 16 C 3.436004 2.985972 3.079743 4.045738 1.515781 17 C 4.950387 4.233177 4.484470 4.930811 2.302482 18 H 4.049109 2.373635 1.787422 3.223861 1.106565 19 H 4.204680 4.051178 4.200944 5.081946 2.381170 20 H 5.979290 5.283664 5.446352 6.005415 3.169871 21 H 4.939945 4.206034 4.598174 4.681342 2.772277 22 O 4.918227 3.678370 3.574981 4.441912 1.408564 23 O 4.075289 3.882349 4.306498 4.697782 2.297710 16 17 18 19 20 16 C 0.000000 17 C 2.738195 0.000000 18 H 2.246718 3.276974 0.000000 19 H 1.123838 2.673111 3.206594 0.000000 20 H 3.446376 1.094215 4.051237 3.090504 0.000000 21 H 3.472033 1.101276 3.672985 3.587821 1.842749 22 O 2.409126 1.481450 2.045429 2.751353 2.066623 23 O 1.968181 1.384752 3.398043 1.728806 2.088718 21 22 23 21 H 0.000000 22 O 2.093679 0.000000 23 O 2.044019 2.264622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948555 -1.597822 0.133930 2 6 0 1.369205 -0.629246 -0.964437 3 6 0 0.198153 0.757123 0.803513 4 6 0 0.291010 -0.808479 1.073078 5 1 0 1.174690 -2.636084 0.171256 6 1 0 1.792985 -0.579675 -1.969455 7 1 0 -0.319037 1.197762 1.664175 8 1 0 -0.034510 -1.147506 2.043882 9 6 0 2.351920 0.216536 -0.021887 10 1 0 3.370224 0.264335 -0.403895 11 1 0 2.533928 -0.329297 0.944603 12 6 0 1.567023 1.428870 0.436740 13 1 0 1.427334 2.136400 -0.403996 14 1 0 1.990956 1.997936 1.272084 15 6 0 -0.568794 0.941267 -0.590985 16 6 0 -0.153611 -0.385291 -1.195518 17 6 0 -2.378478 -0.103799 0.375610 18 1 0 -0.200247 1.858393 -1.088517 19 1 0 -0.799902 -1.272208 -1.437796 20 1 0 -3.374644 -0.396436 0.030177 21 1 0 -2.349087 0.249333 1.418319 22 8 0 -1.970808 1.029090 -0.487560 23 8 0 -1.399516 -1.061329 0.169923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2126583 1.1918492 1.0327161 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.4253374007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011619 -0.003350 0.002991 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.101343392378 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0027 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 -0.001079214 -0.005480535 -0.004756910 2 6 0.003059860 -0.009523935 0.008219340 3 6 0.000928050 0.002883903 -0.001619967 4 6 0.004987912 -0.003595979 0.001945000 5 1 0.002572916 0.000242852 -0.000547577 6 1 -0.004665216 0.022813899 0.017658544 7 1 0.000111821 -0.003343727 -0.006274201 8 1 -0.000032517 0.000278215 0.000515767 9 6 0.003240993 0.000092176 -0.005820081 10 1 0.003624856 -0.004442055 -0.014037540 11 1 -0.008292657 0.009510570 -0.001333373 12 6 0.006041729 0.001039602 0.008941174 13 1 -0.003916793 -0.005402535 -0.000872039 14 1 -0.002130514 0.002213398 0.001702618 15 6 -0.005875163 0.001638079 0.003551403 16 6 -0.013091518 -0.012268939 0.012214876 17 6 0.008173323 0.003084515 0.003114096 18 1 0.009789006 0.001137085 -0.004534085 19 1 0.000877024 0.008676401 -0.032170343 20 1 -0.000321201 0.001646375 -0.002557391 21 1 0.003234979 -0.000850348 0.000375545 22 8 -0.002315367 -0.005611222 0.005775018 23 8 -0.004922309 -0.004737795 0.010510126 ------------------------------------------------------------------- Cartesian Forces: Max 0.032170343 RMS 0.007499639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012423453 RMS 0.003453401 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 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 0 0 0 0 0 0 Eigenvalues --- -0.02842 0.00432 0.00742 0.00958 0.01497 Eigenvalues --- 0.01578 0.01814 0.02445 0.02687 0.02953 Eigenvalues --- 0.03289 0.03365 0.03489 0.03757 0.04011 Eigenvalues --- 0.04119 0.04327 0.04552 0.05045 0.05567 Eigenvalues --- 0.05742 0.06136 0.06775 0.07154 0.07564 Eigenvalues --- 0.07881 0.08224 0.08508 0.08947 0.09157 Eigenvalues --- 0.09585 0.09631 0.11367 0.11517 0.12341 Eigenvalues --- 0.13794 0.15406 0.17925 0.20454 0.22506 Eigenvalues --- 0.22781 0.23506 0.24093 0.24795 0.25111 Eigenvalues --- 0.25257 0.25370 0.25506 0.25919 0.26702 Eigenvalues --- 0.27279 0.27807 0.27920 0.29149 0.29922 Eigenvalues --- 0.30488 0.31037 0.32276 0.33885 0.34211 Eigenvalues --- 0.42324 0.48167 0.63904 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D45 D46 1 0.39847 -0.24487 -0.18133 -0.16559 -0.15799 D27 D31 D47 D73 D33 1 0.15758 0.14987 -0.14966 0.14828 0.14124 RFO step: Lambda0=9.249841596D-04 Lambda=-3.64522171D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06327795 RMS(Int)= 0.00631188 Iteration 2 RMS(Cart)= 0.00649659 RMS(Int)= 0.00106010 Iteration 3 RMS(Cart)= 0.00005391 RMS(Int)= 0.00105882 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00105882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87927 -0.00329 0.00000 -0.00986 -0.00937 2.86990 R2 2.63034 0.00239 0.00000 -0.00893 -0.00912 2.62122 R3 2.00927 -0.00034 0.00000 -0.00015 -0.00015 2.00912 R4 2.06327 0.00035 0.00000 0.00499 0.00499 2.06826 R5 3.02915 -0.00297 0.00000 -0.03408 -0.03469 2.99446 R6 2.94693 -0.00105 0.00000 -0.02063 -0.02084 2.92609 R7 3.00722 -0.00018 0.00000 -0.02435 -0.02493 2.98229 R8 2.07215 0.00035 0.00000 0.00300 0.00300 2.07514 R9 2.96366 0.00142 0.00000 -0.00315 -0.00287 2.96079 R10 3.02754 -0.00336 0.00000 -0.02520 -0.02488 3.00266 R11 2.03825 0.00038 0.00000 0.00102 0.00102 2.03927 R12 2.05725 0.00043 0.00000 0.00547 0.00547 2.06272 R13 2.12556 0.00007 0.00000 -0.00147 -0.00147 2.12409 R14 2.86352 0.00314 0.00000 0.01556 0.01558 2.87909 R15 2.09320 0.00067 0.00000 0.00314 0.00314 2.09634 R16 2.07126 0.00003 0.00000 0.00017 0.00017 2.07143 R17 2.86441 0.00117 0.00000 -0.00290 -0.00315 2.86126 R18 2.09111 0.00015 0.00000 0.00124 0.00124 2.09234 R19 2.66180 0.00280 0.00000 0.00455 0.00500 2.66680 R20 2.12375 -0.00504 0.00000 -0.04979 -0.04979 2.07396 R21 3.71932 0.00990 0.00000 -0.03770 -0.03791 3.68141 R22 2.06777 0.00007 0.00000 0.00047 0.00047 2.06823 R23 2.08111 0.00008 0.00000 -0.00401 -0.00401 2.07710 R24 2.79954 0.00307 0.00000 0.01000 0.01046 2.81000 R25 2.61680 0.00306 0.00000 0.00915 0.00932 2.62612 A1 1.83000 0.00194 0.00000 0.02205 0.02197 1.85198 A2 2.19857 -0.00079 0.00000 -0.00861 -0.00873 2.18984 A3 2.25305 -0.00113 0.00000 -0.01196 -0.01212 2.24094 A4 2.49739 -0.00535 0.00000 -0.10763 -0.10803 2.38935 A5 1.65167 0.00386 0.00000 0.03720 0.03729 1.68897 A6 1.50743 -0.00281 0.00000 0.00879 0.01006 1.51749 A7 1.85391 0.00029 0.00000 0.01705 0.01773 1.87164 A8 1.80855 0.00419 0.00000 0.04577 0.04770 1.85625 A9 2.21837 -0.00261 0.00000 -0.03530 -0.03734 2.18103 A10 1.86493 0.00102 0.00000 0.01290 0.01262 1.87754 A11 1.99334 0.00034 0.00000 -0.00672 -0.00671 1.98663 A12 1.86341 -0.00207 0.00000 0.00660 0.00768 1.87108 A13 2.00768 -0.00015 0.00000 -0.00238 -0.00154 2.00614 A14 1.99457 -0.00048 0.00000 -0.01316 -0.01262 1.98195 A15 1.73660 0.00110 0.00000 0.00149 -0.00070 1.73590 A16 2.06143 -0.00017 0.00000 0.00593 0.00493 2.06637 A17 2.17926 -0.00066 0.00000 -0.00729 -0.00680 2.17246 A18 2.03096 0.00078 0.00000 0.00294 0.00335 2.03430 A19 1.97174 0.00025 0.00000 0.00610 0.00832 1.98006 A20 1.92666 -0.00234 0.00000 -0.03780 -0.03883 1.88784 A21 1.85725 0.00206 0.00000 0.03504 0.03253 1.88978 A22 1.74311 0.00071 0.00000 0.01809 0.01808 1.76120 A23 2.15986 -0.00222 0.00000 -0.05139 -0.05066 2.10920 A24 1.78442 0.00114 0.00000 0.02576 0.02734 1.81176 A25 1.75199 0.00141 0.00000 0.03071 0.02911 1.78110 A26 1.91881 -0.00062 0.00000 -0.00724 -0.00811 1.91069 A27 1.96247 0.00033 0.00000 0.00331 0.00417 1.96664 A28 1.92478 -0.00004 0.00000 -0.00371 -0.00304 1.92174 A29 1.87089 -0.00016 0.00000 -0.00255 -0.00231 1.86858 A30 1.68649 -0.00042 0.00000 -0.00217 -0.00144 1.68504 A31 1.90411 0.00265 0.00000 0.03718 0.03596 1.94007 A32 2.00396 -0.00092 0.00000 0.00457 0.00575 2.00971 A33 2.04294 -0.00191 0.00000 -0.01448 -0.01437 2.02857 A34 1.93530 0.00137 0.00000 0.00377 0.00238 1.93767 A35 1.88898 -0.00076 0.00000 -0.02453 -0.02434 1.86464 A36 1.92334 0.00406 0.00000 0.04370 0.04190 1.96524 A37 2.06015 -0.00225 0.00000 -0.01620 -0.01942 2.04073 A38 2.05061 -0.00076 0.00000 -0.01666 -0.01721 2.03341 A39 2.23843 0.00026 0.00000 0.02317 0.01720 2.25563 A40 1.42076 -0.00190 0.00000 0.00051 0.00078 1.42154 A41 1.06381 0.00598 0.00000 0.11306 0.11407 1.17788 A42 1.99210 -0.00031 0.00000 0.00286 0.00280 1.99491 A43 1.84533 -0.00030 0.00000 -0.00911 -0.00848 1.83686 A44 1.99521 0.00091 0.00000 0.00261 0.00264 1.99786 A45 1.87456 0.00019 0.00000 0.00038 0.00018 1.87473 A46 1.92144 0.00146 0.00000 0.00847 0.00871 1.93015 A47 1.82110 -0.00231 0.00000 -0.00737 -0.00826 1.81284 A48 1.84316 0.00269 0.00000 0.01234 0.01153 1.85468 A49 1.88921 0.00108 0.00000 0.00815 0.00619 1.89540 A50 3.71447 0.00173 0.00000 0.03401 0.03328 3.74774 A51 2.17235 -0.00001 0.00000 -0.00224 -0.00211 2.17024 D1 -2.98874 0.00006 0.00000 -0.02084 -0.02020 -3.00893 D2 1.11157 -0.00147 0.00000 -0.00563 -0.00685 1.10472 D3 -1.10436 0.00137 0.00000 0.03000 0.02987 -1.07450 D4 0.20857 -0.00037 0.00000 -0.04698 -0.04639 0.16218 D5 -1.97431 -0.00190 0.00000 -0.03177 -0.03304 -2.00736 D6 2.09294 0.00094 0.00000 0.00386 0.00367 2.09661 D7 -0.02992 0.00083 0.00000 -0.00444 -0.00501 -0.03493 D8 -3.00258 0.00109 0.00000 -0.01629 -0.01648 -3.01906 D9 3.05358 0.00130 0.00000 0.02302 0.02241 3.07599 D10 0.08091 0.00156 0.00000 0.01117 0.01094 0.09186 D11 2.15689 0.00641 0.00000 0.13420 0.13414 2.29102 D12 0.22185 0.00679 0.00000 0.13119 0.13073 0.35257 D13 -1.70146 0.00548 0.00000 0.10071 0.10116 -1.60031 D14 -0.44730 0.01006 0.00000 0.22891 0.22898 -0.21832 D15 -2.38234 0.01044 0.00000 0.22590 0.22557 -2.15677 D16 1.97754 0.00913 0.00000 0.19542 0.19600 2.17354 D17 -2.57386 0.00562 0.00000 0.17095 0.17004 -2.40382 D18 1.77429 0.00600 0.00000 0.16794 0.16663 1.94092 D19 -0.14902 0.00469 0.00000 0.13746 0.13706 -0.01196 D20 1.80250 -0.00121 0.00000 -0.04567 -0.04686 1.75564 D21 -1.00089 -0.00682 0.00000 -0.18526 -0.18409 -1.18498 D22 0.21979 -0.00080 0.00000 -0.06298 -0.06255 0.15724 D23 -1.96745 -0.00681 0.00000 -0.14587 -0.14670 -2.11415 D24 1.51235 -0.01242 0.00000 -0.28545 -0.28393 1.22842 D25 2.73303 -0.00641 0.00000 -0.16317 -0.16240 2.57064 D26 0.17817 -0.00399 0.00000 -0.09976 -0.10029 0.07788 D27 -2.62522 -0.00960 0.00000 -0.23935 -0.23751 -2.86273 D28 -1.40454 -0.00358 0.00000 -0.11707 -0.11598 -1.52051 D29 -3.10795 0.00063 0.00000 -0.00303 -0.00284 -3.11079 D30 -0.12094 0.00026 0.00000 0.00678 0.00671 -0.11422 D31 -0.86721 0.00150 0.00000 -0.00068 0.00037 -0.86684 D32 2.11980 0.00113 0.00000 0.00913 0.00992 2.12972 D33 1.03402 0.00177 0.00000 0.00174 0.00076 1.03477 D34 -2.26216 0.00140 0.00000 0.01155 0.01031 -2.25185 D35 0.35886 0.00108 0.00000 0.06044 0.06045 0.41931 D36 2.38675 0.00150 0.00000 0.06866 0.06827 2.45503 D37 -1.81348 0.00110 0.00000 0.06268 0.06256 -1.75092 D38 2.52500 0.00267 0.00000 0.07061 0.07093 2.59592 D39 -1.73030 0.00309 0.00000 0.07882 0.07875 -1.65155 D40 0.35265 0.00268 0.00000 0.07284 0.07304 0.42568 D41 -1.61899 0.00274 0.00000 0.05448 0.05448 -1.56451 D42 0.40890 0.00316 0.00000 0.06270 0.06230 0.47120 D43 2.49185 0.00275 0.00000 0.05672 0.05659 2.54844 D44 -0.48202 -0.00323 0.00000 -0.01861 -0.01792 -0.49994 D45 -2.60525 -0.00184 0.00000 -0.01443 -0.01400 -2.61925 D46 1.55458 -0.00222 0.00000 -0.01383 -0.01389 1.54068 D47 -2.53992 -0.00283 0.00000 -0.03141 -0.03131 -2.57123 D48 1.62004 -0.00143 0.00000 -0.02724 -0.02739 1.59265 D49 -0.50332 -0.00181 0.00000 -0.02663 -0.02728 -0.53060 D50 1.59474 -0.00312 0.00000 -0.02301 -0.02289 1.57185 D51 -0.52848 -0.00172 0.00000 -0.01884 -0.01897 -0.54745 D52 -2.65184 -0.00210 0.00000 -0.01823 -0.01886 -2.67071 D53 0.77437 -0.00349 0.00000 -0.08580 -0.08805 0.68632 D54 -1.24905 -0.00348 0.00000 -0.09153 -0.09234 -1.34139 D55 3.10136 -0.00294 0.00000 -0.08740 -0.08912 3.01224 D56 1.07794 -0.00293 0.00000 -0.09313 -0.09341 0.98453 D57 -1.24708 -0.00218 0.00000 -0.06839 -0.07001 -1.31709 D58 3.01269 -0.00217 0.00000 -0.07412 -0.07430 2.93839 D59 -0.79280 0.00125 0.00000 0.01701 0.01804 -0.77476 D60 1.96663 0.00710 0.00000 0.16571 0.16832 2.13495 D61 1.23564 -0.00015 0.00000 -0.00001 0.00073 1.23637 D62 1.22159 0.00342 0.00000 0.05425 0.05418 1.27576 D63 -2.30217 0.00927 0.00000 0.20295 0.20446 -2.09771 D64 -3.03316 0.00202 0.00000 0.03723 0.03687 -2.99629 D65 -2.88330 0.00202 0.00000 0.01163 0.01144 -2.87186 D66 -0.12387 0.00787 0.00000 0.16033 0.16172 0.03786 D67 -0.85486 0.00062 0.00000 -0.00540 -0.00587 -0.86073 D68 -0.85110 0.00006 0.00000 -0.04608 -0.04716 -0.89826 D69 1.03759 -0.00013 0.00000 -0.04392 -0.04426 0.99333 D70 -2.98267 -0.00218 0.00000 -0.07885 -0.07914 -3.06181 D71 2.41910 0.00546 0.00000 0.10380 0.10303 2.52213 D72 0.52786 0.00184 0.00000 0.05450 0.05600 0.58386 D73 -1.97061 0.00525 0.00000 0.13225 0.12840 -1.84221 D74 -2.59787 0.00337 0.00000 0.08290 0.08271 -2.51516 D75 1.55174 0.00380 0.00000 0.08433 0.08395 1.63569 D76 -0.48773 0.00315 0.00000 0.07806 0.07793 -0.40979 D77 1.94982 -0.00415 0.00000 -0.09325 -0.09389 1.85593 D78 -2.06400 -0.00249 0.00000 -0.07943 -0.07971 -2.14371 D79 -0.05729 -0.00281 0.00000 -0.07902 -0.07993 -0.13721 Item Value Threshold Converged? Maximum Force 0.012423 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.330855 0.001800 NO RMS Displacement 0.066652 0.001200 NO Predicted change in Energy=-3.247830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455854 1.218223 -0.439456 2 6 0 2.119545 1.238689 -1.920296 3 6 0 2.718239 -1.169862 -1.290773 4 6 0 2.799322 -0.092070 -0.140825 5 1 0 2.400327 2.052405 0.217365 6 1 0 1.893474 1.995364 -2.678062 7 1 0 2.994175 -2.139838 -0.856180 8 1 0 2.987021 -0.462465 0.855220 9 6 0 0.871729 0.265152 -1.841956 10 1 0 -0.009434 0.645749 -2.361731 11 1 0 0.503358 0.252383 -0.780092 12 6 0 1.361357 -1.158783 -2.074074 13 1 0 1.556157 -1.323874 -3.153621 14 1 0 0.677450 -1.950095 -1.745984 15 6 0 3.693533 -0.693371 -2.451152 16 6 0 3.579960 0.790738 -2.173542 17 6 0 5.463332 -0.764694 -0.954196 18 1 0 3.333795 -1.034971 -3.441019 19 1 0 4.369918 1.515503 -1.938662 20 1 0 6.516620 -0.483184 -1.050035 21 1 0 5.285160 -1.637242 -0.309949 22 8 0 5.029755 -1.130455 -2.328736 23 8 0 4.617426 0.281237 -0.605346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518686 0.000000 3 C 2.548831 2.560439 0.000000 4 C 1.387090 2.323689 1.578161 0.000000 5 H 1.063182 2.304467 3.571912 2.210491 0.000000 6 H 2.435482 1.094475 3.552951 3.408153 2.940009 7 H 3.426373 3.648529 1.098119 2.177856 4.368073 8 H 2.187015 3.368964 2.275509 1.079133 2.660007 9 C 2.320518 1.584600 2.402638 2.595587 3.125970 10 H 3.178130 2.253663 3.447259 3.655942 3.799653 11 H 2.204795 2.210187 2.681282 2.408062 2.798838 12 C 3.085459 2.519199 1.566784 2.634971 4.079446 13 H 3.826018 2.899177 2.200990 3.484214 4.845146 14 H 3.861085 3.504050 2.231771 3.245171 4.779440 15 C 3.038579 2.547960 1.588937 2.549272 4.041368 16 C 2.110311 1.548420 2.316419 2.349613 2.949539 17 C 3.638934 4.015943 2.795171 2.865474 4.323263 18 H 3.854484 2.992746 2.240683 3.473615 4.877195 19 H 2.449415 2.267408 3.218539 2.878069 2.969176 20 H 4.444931 4.801715 3.867451 3.846808 4.997938 21 H 4.021868 4.570044 2.787390 2.931816 4.713153 22 O 3.963665 3.774783 2.534172 3.292420 4.850477 23 O 2.361749 2.980808 2.486446 1.913280 2.954559 6 7 8 9 10 6 H 0.000000 7 H 4.650881 0.000000 8 H 4.440816 2.396356 0.000000 9 C 2.176389 3.355668 3.504090 0.000000 10 H 2.354269 4.364384 4.533834 1.091544 0.000000 11 H 2.927916 3.454372 3.058404 1.124017 1.708588 12 C 3.255240 2.260936 3.421754 1.523550 2.284327 13 H 3.370057 2.830535 4.342834 2.171155 2.637723 14 H 4.232508 2.488970 3.783308 2.225819 2.754879 15 C 3.243608 2.263913 3.388889 3.041786 3.938680 16 C 2.133049 3.266017 3.330990 2.778616 3.597247 17 C 4.830478 2.827961 3.081792 4.788686 5.824231 18 H 3.440866 2.831513 4.348066 3.210777 3.894466 19 H 2.628641 4.052895 3.691956 3.716189 4.484884 20 H 5.492463 3.897396 4.011046 5.749082 6.751623 21 H 5.505208 2.408232 2.831812 5.044256 6.120014 22 O 4.441738 2.707556 3.841425 4.412920 5.343166 23 O 3.828093 2.925657 2.311831 3.944580 4.962418 11 12 13 14 15 11 H 0.000000 12 C 2.098080 0.000000 13 H 3.037534 1.109335 0.000000 14 H 2.411258 1.096151 1.773618 0.000000 15 C 3.723454 2.407870 2.336530 3.342660 0.000000 16 C 3.420089 2.955118 3.086733 4.014914 1.514115 17 C 5.066172 4.270319 4.518426 4.993673 2.319084 18 H 4.092577 2.402994 1.823749 3.281275 1.107221 19 H 4.229426 4.027602 4.177971 5.067723 2.366277 20 H 6.064095 5.299228 5.453259 6.060699 3.158659 21 H 5.163075 4.328659 4.700014 4.836431 2.830003 22 O 4.979841 3.677336 3.575435 4.466987 1.411212 23 O 4.117879 3.851338 4.294352 4.669402 2.282639 16 17 18 19 20 16 C 0.000000 17 C 2.730066 0.000000 18 H 2.236137 3.285158 0.000000 19 H 1.097491 2.713674 3.136167 0.000000 20 H 3.392509 1.094463 4.018911 3.064758 0.000000 21 H 3.503680 1.099154 3.738202 3.664720 1.842843 22 O 2.411840 1.486987 2.030412 2.754749 2.065140 23 O 1.948119 1.389685 3.379520 1.833686 2.095000 21 22 23 21 H 0.000000 22 O 2.097037 0.000000 23 O 2.052727 2.265605 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926217 -1.589438 0.186294 2 6 0 1.366932 -0.675025 -0.943320 3 6 0 0.194607 0.769580 0.815833 4 6 0 0.274432 -0.779836 1.104847 5 1 0 1.120124 -2.633050 0.246550 6 1 0 1.813507 -0.789302 -1.935986 7 1 0 -0.324725 1.238438 1.662198 8 1 0 -0.065187 -1.107742 2.075241 9 6 0 2.353181 0.220255 -0.084982 10 1 0 3.333491 0.351772 -0.546676 11 1 0 2.629638 -0.352571 0.841763 12 6 0 1.572965 1.416272 0.446066 13 1 0 1.426216 2.164232 -0.359939 14 1 0 2.034199 1.940396 1.291113 15 6 0 -0.559300 0.950758 -0.571078 16 6 0 -0.134121 -0.372026 -1.172752 17 6 0 -2.405084 -0.131526 0.323292 18 1 0 -0.213926 1.861426 -1.097707 19 1 0 -0.755002 -1.194325 -1.550665 20 1 0 -3.357473 -0.442574 -0.117223 21 1 0 -2.476804 0.198045 1.369417 22 8 0 -1.965024 1.038099 -0.482596 23 8 0 -1.372854 -1.049203 0.169685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2168447 1.1920072 1.0326776 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.3527457735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003712 0.002161 0.000959 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.694275041205E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0019 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 -0.002313689 -0.003216637 -0.001632188 2 6 0.002418950 -0.009402926 0.001970531 3 6 -0.003987723 -0.001663862 -0.001814241 4 6 0.004249510 -0.006098586 0.005895026 5 1 0.001954505 0.000860885 -0.000273520 6 1 -0.001763217 0.016167172 0.016833776 7 1 -0.000567668 -0.002954760 -0.005337938 8 1 -0.000627439 -0.000228743 0.000934671 9 6 0.000164096 -0.001071364 -0.003512899 10 1 0.004679274 -0.004440487 -0.011193830 11 1 -0.006962503 0.006236718 -0.002553629 12 6 0.005699724 0.004010792 0.008509660 13 1 -0.004392058 -0.004662412 0.000184421 14 1 -0.001509620 0.002025706 0.001831484 15 6 -0.002634804 0.002009258 -0.000580522 16 6 -0.004255602 -0.004547381 0.011632469 17 6 0.003380024 0.004531229 -0.000353633 18 1 0.007438092 -0.000081517 -0.003057098 19 1 0.003676434 0.007527022 -0.027754701 20 1 -0.000862709 0.001724716 -0.001698433 21 1 0.001955731 -0.000200631 0.000169243 22 8 -0.002336025 -0.003783428 0.007945128 23 8 -0.003403281 -0.002740765 0.003856223 ------------------------------------------------------------------- Cartesian Forces: Max 0.027754701 RMS 0.006038507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010217511 RMS 0.002717321 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 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 0 0 0 0 0 0 0 Eigenvalues --- -0.02826 0.00358 0.00706 0.01005 0.01523 Eigenvalues --- 0.01590 0.01822 0.02615 0.02734 0.02989 Eigenvalues --- 0.03310 0.03368 0.03558 0.03772 0.04071 Eigenvalues --- 0.04144 0.04348 0.04621 0.05073 0.05602 Eigenvalues --- 0.05745 0.06169 0.06875 0.07188 0.07596 Eigenvalues --- 0.07920 0.08272 0.08540 0.08943 0.09160 Eigenvalues --- 0.09596 0.09666 0.11436 0.11583 0.12408 Eigenvalues --- 0.13910 0.15590 0.18050 0.20475 0.22503 Eigenvalues --- 0.22736 0.23556 0.24170 0.24811 0.25115 Eigenvalues --- 0.25266 0.25374 0.25529 0.25949 0.26721 Eigenvalues --- 0.27281 0.27755 0.27992 0.29162 0.29983 Eigenvalues --- 0.30676 0.31068 0.32375 0.34035 0.34291 Eigenvalues --- 0.42355 0.48178 0.64141 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D45 D46 1 0.39926 -0.24359 -0.17955 -0.16550 -0.15805 D31 D27 D47 D33 D73 1 0.15276 0.14976 -0.14888 0.14646 0.14224 RFO step: Lambda0=4.855019171D-05 Lambda=-2.90754436D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06591912 RMS(Int)= 0.00533121 Iteration 2 RMS(Cart)= 0.00456259 RMS(Int)= 0.00107291 Iteration 3 RMS(Cart)= 0.00004308 RMS(Int)= 0.00107211 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00107211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86990 0.00134 0.00000 0.00065 0.00082 2.87072 R2 2.62122 0.00520 0.00000 0.01688 0.01665 2.63787 R3 2.00912 0.00040 0.00000 0.00311 0.00311 2.01223 R4 2.06826 -0.00011 0.00000 0.00248 0.00248 2.07073 R5 2.99446 0.00085 0.00000 -0.03004 -0.03068 2.96378 R6 2.92609 0.00161 0.00000 -0.03065 -0.03078 2.89531 R7 2.98229 0.00167 0.00000 -0.01548 -0.01577 2.96652 R8 2.07514 0.00035 0.00000 0.00252 0.00252 2.07767 R9 2.96079 -0.00066 0.00000 -0.01636 -0.01583 2.94497 R10 3.00266 0.00265 0.00000 -0.01308 -0.01291 2.98974 R11 2.03927 0.00083 0.00000 0.00307 0.00307 2.04234 R12 2.06272 0.00000 0.00000 0.00372 0.00372 2.06643 R13 2.12409 -0.00020 0.00000 -0.00219 -0.00219 2.12189 R14 2.87909 -0.00033 0.00000 -0.00328 -0.00257 2.87652 R15 2.09634 -0.00026 0.00000 -0.00032 -0.00032 2.09602 R16 2.07143 0.00003 0.00000 0.00437 0.00437 2.07580 R17 2.86126 0.00272 0.00000 0.02756 0.02619 2.88745 R18 2.09234 0.00034 0.00000 0.00061 0.00061 2.09295 R19 2.66680 0.00032 0.00000 -0.00091 -0.00052 2.66629 R20 2.07396 0.00168 0.00000 -0.02005 -0.02005 2.05390 R21 3.68141 0.00204 0.00000 0.02701 0.02657 3.70798 R22 2.06823 -0.00024 0.00000 0.00028 0.00028 2.06851 R23 2.07710 -0.00006 0.00000 -0.00244 -0.00244 2.07466 R24 2.81000 0.00024 0.00000 0.00323 0.00415 2.81414 R25 2.62612 -0.00045 0.00000 -0.00768 -0.00722 2.61890 A1 1.85198 0.00170 0.00000 0.04159 0.04124 1.89322 A2 2.18984 -0.00095 0.00000 -0.02160 -0.02147 2.16837 A3 2.24094 -0.00074 0.00000 -0.01956 -0.01945 2.22148 A4 2.38935 -0.00388 0.00000 -0.10596 -0.10594 2.28341 A5 1.68897 0.00098 0.00000 0.03450 0.03430 1.72327 A6 1.51749 0.00041 0.00000 0.00019 0.00100 1.51849 A7 1.87164 0.00146 0.00000 0.03212 0.03360 1.90524 A8 1.85625 0.00081 0.00000 0.03199 0.03200 1.88825 A9 2.18103 -0.00084 0.00000 -0.02146 -0.02376 2.15727 A10 1.87754 0.00021 0.00000 0.01321 0.01305 1.89059 A11 1.98663 0.00036 0.00000 0.01212 0.01251 1.99915 A12 1.87108 -0.00088 0.00000 -0.02516 -0.02540 1.84568 A13 2.00614 -0.00022 0.00000 -0.01191 -0.01156 1.99457 A14 1.98195 0.00041 0.00000 0.00336 0.00400 1.98595 A15 1.73590 0.00006 0.00000 0.00617 0.00523 1.74112 A16 2.06637 -0.00182 0.00000 -0.01976 -0.02068 2.04569 A17 2.17246 0.00064 0.00000 -0.00100 -0.00069 2.17177 A18 2.03430 0.00108 0.00000 0.01628 0.01637 2.05067 A19 1.98006 0.00006 0.00000 0.00963 0.01144 1.99150 A20 1.88784 -0.00056 0.00000 -0.02789 -0.02860 1.85923 A21 1.88978 0.00144 0.00000 0.02602 0.02400 1.91378 A22 1.76120 0.00063 0.00000 0.01525 0.01523 1.77643 A23 2.10920 -0.00195 0.00000 -0.04380 -0.04347 2.06573 A24 1.81176 0.00039 0.00000 0.01934 0.02063 1.83239 A25 1.78110 0.00191 0.00000 0.03332 0.03275 1.81385 A26 1.91069 -0.00006 0.00000 -0.00437 -0.00535 1.90535 A27 1.96664 -0.00052 0.00000 -0.00032 0.00006 1.96670 A28 1.92174 -0.00070 0.00000 -0.00364 -0.00321 1.91853 A29 1.86858 -0.00004 0.00000 -0.00788 -0.00752 1.86106 A30 1.68504 0.00202 0.00000 0.03309 0.03187 1.71692 A31 1.94007 0.00008 0.00000 0.01850 0.01866 1.95873 A32 2.00971 -0.00059 0.00000 -0.01771 -0.01615 1.99356 A33 2.02857 -0.00120 0.00000 -0.02262 -0.02247 2.00610 A34 1.93767 -0.00089 0.00000 -0.00541 -0.00620 1.93147 A35 1.86464 0.00054 0.00000 -0.00490 -0.00506 1.85958 A36 1.96524 -0.00016 0.00000 0.02699 0.02519 1.99043 A37 2.04073 0.00139 0.00000 0.03693 0.03929 2.08002 A38 2.03341 -0.00174 0.00000 -0.07066 -0.07081 1.96260 A39 2.25563 -0.00046 0.00000 -0.04469 -0.04968 2.20595 A40 1.42154 -0.00032 0.00000 -0.01374 -0.01230 1.40923 A41 1.17788 0.00408 0.00000 0.10883 0.11398 1.29186 A42 1.99491 0.00026 0.00000 0.00482 0.00480 1.99971 A43 1.83686 -0.00019 0.00000 -0.00623 -0.00620 1.83066 A44 1.99786 -0.00065 0.00000 -0.00611 -0.00586 1.99199 A45 1.87473 -0.00028 0.00000 -0.00412 -0.00415 1.87058 A46 1.93015 0.00079 0.00000 0.01490 0.01462 1.94476 A47 1.81284 -0.00001 0.00000 -0.00590 -0.00599 1.80685 A48 1.85468 0.00121 0.00000 0.01552 0.01569 1.87037 A49 1.89540 0.00000 0.00000 0.00338 0.00188 1.89728 A50 3.74774 0.00139 0.00000 0.03300 0.03280 3.78055 A51 2.17024 0.00028 0.00000 0.00227 0.00226 2.17249 D1 -3.00893 -0.00093 0.00000 -0.01288 -0.01382 -3.02275 D2 1.10472 -0.00139 0.00000 -0.02256 -0.02364 1.08108 D3 -1.07450 -0.00061 0.00000 -0.00158 -0.00075 -1.07525 D4 0.16218 -0.00102 0.00000 -0.02724 -0.02807 0.13410 D5 -2.00736 -0.00147 0.00000 -0.03692 -0.03790 -2.04525 D6 2.09661 -0.00069 0.00000 -0.01593 -0.01501 2.08160 D7 -0.03493 -0.00028 0.00000 -0.00574 -0.00597 -0.04090 D8 -3.01906 0.00041 0.00000 0.02771 0.02729 -2.99177 D9 3.07599 -0.00019 0.00000 0.00918 0.00885 3.08484 D10 0.09186 0.00049 0.00000 0.04264 0.04211 0.13397 D11 2.29102 0.00486 0.00000 0.12540 0.12541 2.41644 D12 0.35257 0.00440 0.00000 0.11849 0.11827 0.47084 D13 -1.60031 0.00352 0.00000 0.09700 0.09711 -1.50319 D14 -0.21832 0.00800 0.00000 0.21081 0.21030 -0.00802 D15 -2.15677 0.00754 0.00000 0.20390 0.20316 -1.95361 D16 2.17354 0.00666 0.00000 0.18242 0.18200 2.35554 D17 -2.40382 0.00594 0.00000 0.14702 0.14647 -2.25735 D18 1.94092 0.00548 0.00000 0.14011 0.13933 2.08024 D19 -0.01196 0.00460 0.00000 0.11863 0.11817 0.10621 D20 1.75564 -0.00295 0.00000 -0.08966 -0.08931 1.66633 D21 -1.18498 -0.00642 0.00000 -0.17186 -0.17328 -1.35826 D22 0.15724 -0.00173 0.00000 -0.05659 -0.05545 0.10179 D23 -2.11415 -0.00675 0.00000 -0.19516 -0.19508 -2.30924 D24 1.22842 -0.01022 0.00000 -0.27736 -0.27905 0.94936 D25 2.57064 -0.00553 0.00000 -0.16209 -0.16122 2.40941 D26 0.07788 -0.00442 0.00000 -0.13144 -0.13071 -0.05283 D27 -2.86273 -0.00789 0.00000 -0.21364 -0.21469 -3.07741 D28 -1.52051 -0.00320 0.00000 -0.09837 -0.09685 -1.61737 D29 -3.11079 0.00045 0.00000 0.02042 0.01999 -3.09080 D30 -0.11422 -0.00020 0.00000 -0.01164 -0.01217 -0.12640 D31 -0.86684 0.00060 0.00000 0.02456 0.02506 -0.84178 D32 2.12972 -0.00005 0.00000 -0.00750 -0.00710 2.12262 D33 1.03477 0.00034 0.00000 0.02331 0.02249 1.05727 D34 -2.25185 -0.00030 0.00000 -0.00876 -0.00967 -2.26152 D35 0.41931 0.00193 0.00000 0.03180 0.03131 0.45062 D36 2.45503 0.00207 0.00000 0.04259 0.04201 2.49703 D37 -1.75092 0.00165 0.00000 0.02953 0.02905 -1.72187 D38 2.59592 0.00235 0.00000 0.05061 0.05053 2.64645 D39 -1.65155 0.00249 0.00000 0.06139 0.06123 -1.59032 D40 0.42568 0.00207 0.00000 0.04834 0.04827 0.47396 D41 -1.56451 0.00277 0.00000 0.05291 0.05312 -1.51139 D42 0.47120 0.00291 0.00000 0.06370 0.06382 0.53502 D43 2.54844 0.00249 0.00000 0.05064 0.05086 2.59930 D44 -0.49994 -0.00241 0.00000 -0.07385 -0.07356 -0.57350 D45 -2.61925 -0.00214 0.00000 -0.07237 -0.07258 -2.69183 D46 1.54068 -0.00249 0.00000 -0.06729 -0.06837 1.47232 D47 -2.57123 -0.00234 0.00000 -0.07546 -0.07517 -2.64640 D48 1.59265 -0.00206 0.00000 -0.07399 -0.07419 1.51846 D49 -0.53060 -0.00241 0.00000 -0.06891 -0.06998 -0.60058 D50 1.57185 -0.00230 0.00000 -0.06673 -0.06657 1.50528 D51 -0.54745 -0.00202 0.00000 -0.06526 -0.06559 -0.61305 D52 -2.67071 -0.00237 0.00000 -0.06018 -0.06138 -2.73209 D53 0.68632 -0.00198 0.00000 -0.05393 -0.05576 0.63056 D54 -1.34139 -0.00260 0.00000 -0.06449 -0.06528 -1.40667 D55 3.01224 -0.00224 0.00000 -0.05409 -0.05555 2.95669 D56 0.98453 -0.00286 0.00000 -0.06466 -0.06507 0.91946 D57 -1.31709 -0.00214 0.00000 -0.04251 -0.04373 -1.36082 D58 2.93839 -0.00276 0.00000 -0.05308 -0.05325 2.88514 D59 -0.77476 0.00233 0.00000 0.07088 0.07284 -0.70193 D60 2.13495 0.00660 0.00000 0.17919 0.17775 2.31270 D61 1.23637 0.00031 0.00000 -0.01023 -0.00893 1.22744 D62 1.27576 0.00320 0.00000 0.10433 0.10533 1.38109 D63 -2.09771 0.00748 0.00000 0.21265 0.21024 -1.88747 D64 -2.99629 0.00118 0.00000 0.02322 0.02356 -2.97273 D65 -2.87186 0.00227 0.00000 0.07588 0.07700 -2.79486 D66 0.03786 0.00655 0.00000 0.18420 0.18191 0.21977 D67 -0.86073 0.00026 0.00000 -0.00523 -0.00477 -0.86550 D68 -0.89826 -0.00257 0.00000 -0.03919 -0.03911 -0.93737 D69 0.99333 -0.00095 0.00000 -0.01149 -0.01264 0.98069 D70 -3.06181 -0.00269 0.00000 -0.04737 -0.04845 -3.11026 D71 2.52213 0.00127 0.00000 0.05905 0.05953 2.58166 D72 0.58386 0.00165 0.00000 0.03761 0.03796 0.62182 D73 -1.84221 0.00487 0.00000 0.16116 0.15636 -1.68586 D74 -2.51516 0.00233 0.00000 0.04930 0.04957 -2.46559 D75 1.63569 0.00227 0.00000 0.04917 0.04943 1.68513 D76 -0.40979 0.00150 0.00000 0.03688 0.03753 -0.37226 D77 1.85593 -0.00278 0.00000 -0.06239 -0.06234 1.79359 D78 -2.14371 -0.00225 0.00000 -0.04720 -0.04712 -2.19083 D79 -0.13721 -0.00223 0.00000 -0.04843 -0.04862 -0.18583 Item Value Threshold Converged? Maximum Force 0.010218 0.000450 NO RMS Force 0.002717 0.000300 NO Maximum Displacement 0.395548 0.001800 NO RMS Displacement 0.067312 0.001200 NO Predicted change in Energy=-2.606988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.505480 1.159349 -0.427786 2 6 0 2.121541 1.245216 -1.895078 3 6 0 2.703976 -1.212463 -1.294894 4 6 0 2.843439 -0.163145 -0.135671 5 1 0 2.493746 1.985516 0.243904 6 1 0 1.893450 2.111288 -2.526458 7 1 0 2.954625 -2.205246 -0.894451 8 1 0 3.028258 -0.541054 0.859851 9 6 0 0.883127 0.283106 -1.873957 10 1 0 0.033757 0.635411 -2.465747 11 1 0 0.467458 0.320366 -0.831538 12 6 0 1.348225 -1.154149 -2.061168 13 1 0 1.528852 -1.355895 -3.136772 14 1 0 0.632940 -1.912475 -1.714857 15 6 0 3.679979 -0.720814 -2.438901 16 6 0 3.547901 0.784487 -2.212332 17 6 0 5.446564 -0.706333 -0.913282 18 1 0 3.362456 -1.072046 -3.440134 19 1 0 4.362750 1.500857 -2.147977 20 1 0 6.482244 -0.373662 -1.035203 21 1 0 5.319830 -1.570138 -0.247640 22 8 0 5.019139 -1.133512 -2.274342 23 8 0 4.558332 0.309873 -0.598669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519121 0.000000 3 C 2.533135 2.596082 0.000000 4 C 1.395900 2.366460 1.569815 0.000000 5 H 1.064828 2.293867 3.555161 2.209775 0.000000 6 H 2.384364 1.095786 3.636073 3.433859 2.837442 7 H 3.426369 3.687950 1.099453 2.181350 4.367007 8 H 2.196059 3.406249 2.280105 1.080758 2.654930 9 C 2.343340 1.568366 2.426424 2.657744 3.158739 10 H 3.246107 2.248637 3.451899 3.736477 3.900838 11 H 2.240634 2.173121 2.750687 2.522558 2.834632 12 C 3.059321 2.526372 1.558409 2.631595 4.059935 13 H 3.823462 2.942595 2.189521 3.486746 4.850260 14 H 3.820872 3.495630 2.226113 3.231145 4.742751 15 C 2.993166 2.567050 1.582103 2.513098 3.991092 16 C 2.100421 1.532131 2.354084 2.388889 2.930327 17 C 3.516596 3.978473 2.814886 2.770558 4.159840 18 H 3.845487 3.049061 2.248414 3.466259 4.865746 19 H 2.554435 2.269874 3.292626 3.021023 3.073950 20 H 4.305082 4.730316 3.878961 3.754248 4.807282 21 H 3.924681 4.568296 2.840311 2.850382 4.568484 22 O 3.871106 3.768058 2.515060 3.201436 4.737881 23 O 2.228230 2.914360 2.498174 1.838197 2.789305 6 7 8 9 10 6 H 0.000000 7 H 4.735188 0.000000 8 H 4.448572 2.419201 0.000000 9 C 2.188323 3.382667 3.571349 0.000000 10 H 2.374944 4.366896 4.627171 1.093510 0.000000 11 H 2.848439 3.545233 3.187560 1.122856 1.719880 12 C 3.343179 2.246454 3.425018 1.522191 2.256997 13 H 3.539319 2.789664 4.345708 2.167484 2.578931 14 H 4.293979 2.479719 3.774582 2.215510 2.722973 15 C 3.349650 2.261637 3.367316 3.024797 3.890373 16 C 2.143895 3.320736 3.386059 2.732563 3.526422 17 C 4.813101 2.908067 3.003252 4.767268 5.788688 18 H 3.623037 2.816197 4.345516 3.230544 3.865886 19 H 2.571637 4.158045 3.872635 3.696726 4.426077 20 H 5.427325 3.977261 3.943256 5.699559 6.681892 21 H 5.521412 2.532967 2.745333 5.075801 6.142233 22 O 4.512452 2.704612 3.760024 4.390183 5.293369 23 O 3.750075 2.997530 2.278702 3.890271 4.905480 11 12 13 14 15 11 H 0.000000 12 C 2.112329 0.000000 13 H 3.041465 1.109167 0.000000 14 H 2.406911 1.098464 1.770390 0.000000 15 C 3.740048 2.401570 2.348978 3.350932 0.000000 16 C 3.407510 2.935938 3.084215 4.002260 1.527975 17 C 5.084514 4.279552 4.551297 5.026756 2.334212 18 H 4.138187 2.442420 1.880081 3.336639 1.107543 19 H 4.277835 4.017954 4.143637 5.074437 2.342356 20 H 6.058119 5.293385 5.469687 6.086398 3.153344 21 H 5.240273 4.385839 4.771216 4.923095 2.865675 22 O 4.991316 3.677156 3.602130 4.489827 1.410939 23 O 4.097509 3.819300 4.288881 4.646871 2.284792 16 17 18 19 20 16 C 0.000000 17 C 2.741349 0.000000 18 H 2.233517 3.295790 0.000000 19 H 1.086880 2.751510 3.047964 0.000000 20 H 3.367093 1.094609 4.000564 3.040451 0.000000 21 H 3.541752 1.097862 3.777754 3.736080 1.844727 22 O 2.418079 1.489181 2.026683 2.717851 2.062406 23 O 1.962177 1.385862 3.378423 1.963937 2.087875 21 22 23 21 H 0.000000 22 O 2.094894 0.000000 23 O 2.058530 2.259112 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820219 -1.572112 0.255513 2 6 0 1.354023 -0.750272 -0.905246 3 6 0 0.206877 0.821535 0.813218 4 6 0 0.182056 -0.711469 1.150263 5 1 0 0.942212 -2.625727 0.349707 6 1 0 1.821184 -1.059514 -1.846987 7 1 0 -0.286777 1.363597 1.632529 8 1 0 -0.174517 -1.001578 2.128390 9 6 0 2.351485 0.163346 -0.111432 10 1 0 3.309622 0.320884 -0.614343 11 1 0 2.662516 -0.417770 0.797617 12 6 0 1.611764 1.377777 0.431740 13 1 0 1.497503 2.139075 -0.366772 14 1 0 2.112400 1.876795 1.272554 15 6 0 -0.526640 0.966627 -0.581038 16 6 0 -0.100061 -0.365263 -1.196510 17 6 0 -2.389111 -0.135049 0.294208 18 1 0 -0.195548 1.865421 -1.137095 19 1 0 -0.746235 -1.078863 -1.701031 20 1 0 -3.313543 -0.457447 -0.195337 21 1 0 -2.514114 0.194986 1.333801 22 8 0 -1.932430 1.045601 -0.490118 23 8 0 -1.339867 -1.031923 0.170452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2119362 1.2058936 1.0490877 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9945691362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.011907 0.004721 0.010281 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.444848288091E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0012 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 -0.007373714 0.002781806 -0.004228669 2 6 0.003465029 -0.006639473 0.000126741 3 6 -0.000817750 -0.000988071 -0.001569756 4 6 0.010946033 -0.001315384 0.001808508 5 1 0.002105043 0.000314911 -0.000750127 6 1 -0.001877354 0.010656902 0.014559433 7 1 -0.000086395 -0.002245417 -0.004935146 8 1 -0.001941552 -0.000313765 0.000409016 9 6 -0.003722811 0.001709470 -0.001723492 10 1 0.004847335 -0.003231810 -0.009186515 11 1 -0.006309832 0.004328115 -0.002405830 12 6 0.003737676 0.001092782 0.007123980 13 1 -0.004227629 -0.004316162 -0.000227734 14 1 -0.000817751 0.002007311 0.001834084 15 6 -0.003071517 0.004952724 -0.000836379 16 6 -0.001621069 -0.005001492 0.017258110 17 6 0.007935101 0.001569795 -0.002335913 18 1 0.006491536 -0.000542896 -0.001760906 19 1 0.000550642 0.003845623 -0.021030441 20 1 -0.000436348 0.000809696 -0.001336860 21 1 0.001947079 -0.000105292 0.000091524 22 8 -0.000659565 -0.003726336 0.005959754 23 8 -0.009062187 -0.005643036 0.003156619 ------------------------------------------------------------------- Cartesian Forces: Max 0.021030441 RMS 0.005463628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519643 RMS 0.002330051 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02770 0.00370 0.00575 0.00953 0.01544 Eigenvalues --- 0.01610 0.01862 0.02715 0.02806 0.03113 Eigenvalues --- 0.03363 0.03421 0.03606 0.03791 0.04157 Eigenvalues --- 0.04195 0.04392 0.04668 0.05113 0.05624 Eigenvalues --- 0.05746 0.06193 0.06893 0.07221 0.07626 Eigenvalues --- 0.07943 0.08315 0.08566 0.08936 0.09157 Eigenvalues --- 0.09541 0.09654 0.11477 0.11688 0.12423 Eigenvalues --- 0.14115 0.15724 0.18246 0.20486 0.22500 Eigenvalues --- 0.22720 0.23579 0.24196 0.24809 0.25118 Eigenvalues --- 0.25267 0.25356 0.25572 0.25978 0.26739 Eigenvalues --- 0.27282 0.27660 0.28033 0.29249 0.30036 Eigenvalues --- 0.30812 0.31087 0.32510 0.34146 0.34369 Eigenvalues --- 0.42359 0.48204 0.64349 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D45 D46 1 0.39934 -0.23664 -0.17805 -0.16714 -0.15934 D31 D47 D33 D27 D73 1 0.15659 -0.14883 0.14849 0.14602 0.14248 RFO step: Lambda0=2.326319150D-06 Lambda=-2.33742612D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06230217 RMS(Int)= 0.00480137 Iteration 2 RMS(Cart)= 0.00389918 RMS(Int)= 0.00123126 Iteration 3 RMS(Cart)= 0.00002830 RMS(Int)= 0.00123093 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87072 -0.00437 0.00000 -0.02312 -0.02340 2.84732 R2 2.63787 0.00462 0.00000 0.01585 0.01573 2.65360 R3 2.01223 -0.00025 0.00000 -0.00069 -0.00069 2.01155 R4 2.07073 0.00042 0.00000 0.00635 0.00635 2.07708 R5 2.96378 0.00205 0.00000 -0.02163 -0.02233 2.94145 R6 2.89531 0.00187 0.00000 -0.02234 -0.02155 2.87376 R7 2.96652 0.00280 0.00000 -0.00851 -0.00817 2.95835 R8 2.07767 0.00021 0.00000 0.00205 0.00205 2.07971 R9 2.94497 0.00173 0.00000 -0.00607 -0.00662 2.93834 R10 2.98974 0.00020 0.00000 -0.01086 -0.01016 2.97958 R11 2.04234 0.00015 0.00000 0.00118 0.00118 2.04352 R12 2.06643 0.00017 0.00000 0.00269 0.00269 2.06913 R13 2.12189 0.00025 0.00000 -0.00173 -0.00173 2.12016 R14 2.87652 0.00205 0.00000 0.01315 0.01291 2.88944 R15 2.09602 0.00032 0.00000 0.00042 0.00042 2.09644 R16 2.07580 -0.00028 0.00000 0.00134 0.00134 2.07714 R17 2.88745 0.00011 0.00000 0.00245 0.00182 2.88927 R18 2.09295 -0.00010 0.00000 -0.00246 -0.00246 2.09049 R19 2.66629 0.00232 0.00000 0.01199 0.01230 2.67859 R20 2.05390 0.00170 0.00000 -0.00630 -0.00630 2.04761 R21 3.70798 0.00203 0.00000 0.01979 0.01964 3.72762 R22 2.06851 -0.00002 0.00000 -0.00223 -0.00223 2.06628 R23 2.07466 -0.00009 0.00000 -0.00294 -0.00294 2.07172 R24 2.81414 -0.00186 0.00000 -0.00497 -0.00452 2.80962 R25 2.61890 0.00373 0.00000 0.01854 0.01867 2.63757 A1 1.89322 0.00054 0.00000 0.02282 0.02134 1.91456 A2 2.16837 -0.00037 0.00000 -0.00463 -0.00501 2.16336 A3 2.22148 -0.00014 0.00000 -0.01722 -0.01738 2.20410 A4 2.28341 -0.00467 0.00000 -0.11776 -0.11714 2.16627 A5 1.72327 0.00311 0.00000 0.05133 0.05183 1.77511 A6 1.51849 -0.00098 0.00000 -0.01111 -0.01041 1.50808 A7 1.90524 0.00034 0.00000 0.02553 0.02652 1.93176 A8 1.88825 0.00278 0.00000 0.05414 0.05373 1.94198 A9 2.15727 -0.00193 0.00000 -0.03530 -0.03619 2.12108 A10 1.89059 0.00149 0.00000 0.02546 0.02540 1.91599 A11 1.99915 -0.00020 0.00000 0.01536 0.01527 2.01441 A12 1.84568 -0.00162 0.00000 -0.02581 -0.02589 1.81979 A13 1.99457 -0.00062 0.00000 -0.02213 -0.02197 1.97261 A14 1.98595 -0.00069 0.00000 -0.00223 -0.00198 1.98397 A15 1.74112 0.00142 0.00000 0.00638 0.00626 1.74738 A16 2.04569 -0.00063 0.00000 -0.00987 -0.01142 2.03427 A17 2.17177 -0.00007 0.00000 -0.00994 -0.01056 2.16122 A18 2.05067 0.00037 0.00000 0.00586 0.00458 2.05525 A19 1.99150 0.00081 0.00000 0.01061 0.01277 2.00426 A20 1.85923 -0.00059 0.00000 -0.02101 -0.02140 1.83783 A21 1.91378 -0.00003 0.00000 0.01168 0.00846 1.92224 A22 1.77643 0.00039 0.00000 0.02065 0.02045 1.79688 A23 2.06573 -0.00099 0.00000 -0.03591 -0.03565 2.03008 A24 1.83239 0.00043 0.00000 0.01567 0.01765 1.85003 A25 1.81385 0.00181 0.00000 0.04323 0.04132 1.85517 A26 1.90535 -0.00123 0.00000 -0.01221 -0.01303 1.89232 A27 1.96670 -0.00075 0.00000 -0.00609 -0.00511 1.96159 A28 1.91853 0.00018 0.00000 -0.00385 -0.00299 1.91554 A29 1.86106 0.00069 0.00000 0.00227 0.00238 1.86344 A30 1.71692 -0.00133 0.00000 -0.01833 -0.01887 1.69805 A31 1.95873 0.00166 0.00000 0.04409 0.04490 2.00363 A32 1.99356 0.00020 0.00000 0.00514 0.00495 1.99851 A33 2.00610 -0.00015 0.00000 0.00887 0.00910 2.01520 A34 1.93147 0.00141 0.00000 0.00782 0.00735 1.93882 A35 1.85958 -0.00162 0.00000 -0.04290 -0.04280 1.81677 A36 1.99043 0.00298 0.00000 0.04526 0.04442 2.03485 A37 2.08002 -0.00090 0.00000 0.03753 0.03493 2.11495 A38 1.96260 0.00067 0.00000 -0.00901 -0.00879 1.95381 A39 2.20595 -0.00157 0.00000 -0.06802 -0.07260 2.13335 A40 1.40923 -0.00216 0.00000 -0.02556 -0.02539 1.38384 A41 1.29186 0.00439 0.00000 0.10716 0.10944 1.40130 A42 1.99971 -0.00025 0.00000 0.00141 0.00137 2.00107 A43 1.83066 0.00073 0.00000 0.00744 0.00760 1.83826 A44 1.99199 0.00109 0.00000 0.00554 0.00574 1.99774 A45 1.87058 -0.00015 0.00000 -0.00246 -0.00201 1.86857 A46 1.94476 0.00051 0.00000 0.00453 0.00474 1.94951 A47 1.80685 -0.00224 0.00000 -0.01933 -0.02054 1.78631 A48 1.87037 0.00141 0.00000 0.01717 0.01640 1.88677 A49 1.89728 0.00150 0.00000 0.00457 0.00250 1.89978 A50 3.78055 0.00107 0.00000 0.03714 0.03621 3.81676 A51 2.17249 -0.00018 0.00000 -0.00337 -0.00331 2.16918 D1 -3.02275 0.00089 0.00000 0.03337 0.03156 -2.99119 D2 1.08108 0.00044 0.00000 0.02746 0.02624 1.10732 D3 -1.07525 0.00242 0.00000 0.06286 0.06249 -1.01276 D4 0.13410 -0.00061 0.00000 -0.03113 -0.03282 0.10128 D5 -2.04525 -0.00105 0.00000 -0.03704 -0.03814 -2.08339 D6 2.08160 0.00093 0.00000 -0.00164 -0.00189 2.07972 D7 -0.04090 -0.00114 0.00000 -0.06625 -0.06701 -0.10791 D8 -2.99177 0.00092 0.00000 0.02059 0.01994 -2.97182 D9 3.08484 0.00041 0.00000 0.00093 -0.00061 3.08423 D10 0.13397 0.00248 0.00000 0.08776 0.08634 0.22032 D11 2.41644 0.00348 0.00000 0.13816 0.13859 2.55503 D12 0.47084 0.00296 0.00000 0.12063 0.12067 0.59152 D13 -1.50319 0.00278 0.00000 0.10768 0.10730 -1.39589 D14 -0.00802 0.00683 0.00000 0.23104 0.23009 0.22207 D15 -1.95361 0.00631 0.00000 0.21351 0.21217 -1.74144 D16 2.35554 0.00613 0.00000 0.20056 0.19880 2.55433 D17 -2.25735 0.00403 0.00000 0.15278 0.15203 -2.10532 D18 2.08024 0.00351 0.00000 0.13525 0.13411 2.21436 D19 0.10621 0.00333 0.00000 0.12230 0.12074 0.22695 D20 1.66633 0.00155 0.00000 -0.01320 -0.01249 1.65384 D21 -1.35826 -0.00274 0.00000 -0.13496 -0.13831 -1.49656 D22 0.10179 0.00255 0.00000 0.00211 0.00367 0.10547 D23 -2.30924 -0.00323 0.00000 -0.13210 -0.13226 -2.44150 D24 0.94936 -0.00752 0.00000 -0.25386 -0.25808 0.69128 D25 2.40941 -0.00223 0.00000 -0.11679 -0.11610 2.29331 D26 -0.05283 -0.00145 0.00000 -0.06587 -0.06545 -0.11828 D27 -3.07741 -0.00573 0.00000 -0.18763 -0.19127 3.01450 D28 -1.61737 -0.00044 0.00000 -0.05055 -0.04929 -1.66666 D29 -3.09080 0.00155 0.00000 0.06509 0.06489 -3.02591 D30 -0.12640 -0.00041 0.00000 -0.01721 -0.01817 -0.14457 D31 -0.84178 0.00183 0.00000 0.06900 0.06953 -0.77225 D32 2.12262 -0.00013 0.00000 -0.01330 -0.01353 2.10909 D33 1.05727 0.00249 0.00000 0.06862 0.06861 1.12588 D34 -2.26152 0.00053 0.00000 -0.01368 -0.01445 -2.27597 D35 0.45062 0.00054 0.00000 0.03706 0.03707 0.48769 D36 2.49703 0.00113 0.00000 0.04945 0.04901 2.54604 D37 -1.72187 0.00072 0.00000 0.04042 0.04038 -1.68149 D38 2.64645 0.00191 0.00000 0.06695 0.06682 2.71327 D39 -1.59032 0.00250 0.00000 0.07934 0.07876 -1.51156 D40 0.47396 0.00209 0.00000 0.07032 0.07013 0.54409 D41 -1.51139 0.00170 0.00000 0.05768 0.05793 -1.45346 D42 0.53502 0.00229 0.00000 0.07007 0.06987 0.60489 D43 2.59930 0.00187 0.00000 0.06105 0.06124 2.66054 D44 -0.57350 -0.00119 0.00000 -0.03576 -0.03565 -0.60915 D45 -2.69183 -0.00095 0.00000 -0.05421 -0.05449 -2.74631 D46 1.47232 -0.00023 0.00000 -0.03526 -0.03612 1.43620 D47 -2.64640 -0.00156 0.00000 -0.04884 -0.04873 -2.69513 D48 1.51846 -0.00133 0.00000 -0.06729 -0.06757 1.45089 D49 -0.60058 -0.00061 0.00000 -0.04834 -0.04921 -0.64979 D50 1.50528 -0.00139 0.00000 -0.02536 -0.02553 1.47976 D51 -0.61305 -0.00115 0.00000 -0.04382 -0.04436 -0.65741 D52 -2.73209 -0.00043 0.00000 -0.02487 -0.02600 -2.75809 D53 0.63056 -0.00385 0.00000 -0.10275 -0.10486 0.52570 D54 -1.40667 -0.00347 0.00000 -0.10977 -0.11055 -1.51721 D55 2.95669 -0.00365 0.00000 -0.10997 -0.11185 2.84483 D56 0.91946 -0.00327 0.00000 -0.11699 -0.11754 0.80192 D57 -1.36082 -0.00337 0.00000 -0.09179 -0.09308 -1.45390 D58 2.88514 -0.00299 0.00000 -0.09880 -0.09877 2.78637 D59 -0.70193 0.00020 0.00000 0.00229 0.00302 -0.69891 D60 2.31270 0.00494 0.00000 0.14359 0.13890 2.45160 D61 1.22744 0.00002 0.00000 -0.01850 -0.01856 1.20888 D62 1.38109 0.00128 0.00000 0.04701 0.04856 1.42964 D63 -1.88747 0.00602 0.00000 0.18831 0.18443 -1.70304 D64 -2.97273 0.00110 0.00000 0.02622 0.02697 -2.94576 D65 -2.79486 0.00012 0.00000 0.00295 0.00442 -2.79044 D66 0.21977 0.00485 0.00000 0.14425 0.14030 0.36006 D67 -0.86550 -0.00006 0.00000 -0.01784 -0.01716 -0.88265 D68 -0.93737 0.00064 0.00000 -0.00554 -0.00597 -0.94334 D69 0.98069 -0.00002 0.00000 -0.02044 -0.02195 0.95874 D70 -3.11026 -0.00041 0.00000 -0.03346 -0.03460 3.13833 D71 2.58166 0.00450 0.00000 0.11232 0.11166 2.69332 D72 0.62182 0.00210 0.00000 0.07299 0.07289 0.69471 D73 -1.68586 0.00485 0.00000 0.18867 0.18726 -1.49859 D74 -2.46559 0.00235 0.00000 0.08156 0.08175 -2.38385 D75 1.68513 0.00233 0.00000 0.07721 0.07712 1.76225 D76 -0.37226 0.00289 0.00000 0.08236 0.08225 -0.29002 D77 1.79359 -0.00277 0.00000 -0.09205 -0.09214 1.70145 D78 -2.19083 -0.00164 0.00000 -0.08060 -0.08020 -2.27103 D79 -0.18583 -0.00281 0.00000 -0.09195 -0.09155 -0.27739 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.313729 0.001800 NO RMS Displacement 0.063449 0.001200 NO Predicted change in Energy=-2.083102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500862 1.139203 -0.412976 2 6 0 2.104716 1.256394 -1.861975 3 6 0 2.699137 -1.225159 -1.283971 4 6 0 2.894369 -0.179807 -0.135105 5 1 0 2.518556 1.958307 0.266612 6 1 0 1.888100 2.208399 -2.366837 7 1 0 2.929301 -2.234933 -0.911733 8 1 0 3.078366 -0.555771 0.861985 9 6 0 0.874556 0.305192 -1.930982 10 1 0 0.092385 0.615018 -2.631765 11 1 0 0.370388 0.400373 -0.933230 12 6 0 1.338131 -1.148361 -2.031965 13 1 0 1.507072 -1.414982 -3.095503 14 1 0 0.603073 -1.864592 -1.638412 15 6 0 3.670368 -0.734418 -2.425003 16 6 0 3.507589 0.766921 -2.185982 17 6 0 5.469703 -0.697368 -0.911576 18 1 0 3.407830 -1.085522 -3.440664 19 1 0 4.341264 1.456071 -2.250251 20 1 0 6.469749 -0.281177 -1.060828 21 1 0 5.433557 -1.578221 -0.259899 22 8 0 5.020395 -1.133640 -2.260031 23 8 0 4.498602 0.242614 -0.563014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506739 0.000000 3 C 2.527479 2.616396 0.000000 4 C 1.404225 2.380821 1.565493 0.000000 5 H 1.064465 2.279217 3.545613 2.207746 0.000000 6 H 2.310028 1.099146 3.690487 3.420049 2.719389 7 H 3.437602 3.711100 1.100536 2.197251 4.374982 8 H 2.198175 3.413487 2.279698 1.081384 2.643566 9 C 2.375876 1.556547 2.467730 2.745913 3.203895 10 H 3.316407 2.247980 3.463806 3.836166 4.011399 11 H 2.314186 2.145515 2.861546 2.709999 2.912285 12 C 3.034142 2.529702 1.554905 2.637812 4.040823 13 H 3.835027 3.002502 2.176856 3.494883 4.868880 14 H 3.758468 3.470658 2.219908 3.216904 4.681106 15 C 2.987717 2.594533 1.576727 2.480605 3.977717 16 C 2.072593 1.520729 2.331437 2.340604 2.900484 17 C 3.526416 4.005445 2.844869 2.739183 4.141257 18 H 3.865085 3.110456 2.274438 3.465643 4.878484 19 H 2.619745 2.278767 3.289266 3.040304 3.147874 20 H 4.264886 4.696751 3.893380 3.694669 4.731735 21 H 4.001066 4.656487 2.941161 2.901485 4.613186 22 O 3.863350 3.791028 2.519783 3.153584 4.712034 23 O 2.194846 2.906156 2.431504 1.713216 2.748175 6 7 8 9 10 6 H 0.000000 7 H 4.790054 0.000000 8 H 4.413916 2.447014 0.000000 9 C 2.199872 3.422438 3.660423 0.000000 10 H 2.415293 4.373651 4.742691 1.094934 0.000000 11 H 2.761818 3.673327 3.386761 1.121942 1.734468 12 C 3.417959 2.228762 3.428487 1.529025 2.240792 13 H 3.715511 2.732016 4.343837 2.171447 2.517397 14 H 4.332569 2.465067 3.753941 2.206188 2.719562 15 C 3.440935 2.256260 3.344648 3.023477 3.829581 16 C 2.175617 3.311986 3.350201 2.685345 3.447523 17 C 4.836233 2.969470 2.980615 4.812452 5.796288 18 H 3.783199 2.818799 4.347640 3.260476 3.812916 19 H 2.568579 4.172383 3.915155 3.666676 4.348091 20 H 5.375421 4.046500 3.908208 5.692730 6.628859 21 H 5.598923 2.669729 2.801956 5.208095 6.242128 22 O 4.581692 2.720924 3.721880 4.400737 5.242258 23 O 3.732668 2.953396 2.164512 3.874140 4.881922 11 12 13 14 15 11 H 0.000000 12 C 2.131272 0.000000 13 H 3.043515 1.109387 0.000000 14 H 2.383588 1.099173 1.772703 0.000000 15 C 3.795129 2.401074 2.364866 3.362190 0.000000 16 C 3.397907 2.898029 3.096772 3.957386 1.528937 17 C 5.216179 4.304481 4.581152 5.057153 2.351476 18 H 4.209651 2.504403 1.959736 3.423701 1.106240 19 H 4.314731 3.981146 4.121898 5.037383 2.297582 20 H 6.138648 5.294206 5.482115 6.103990 3.146892 21 H 5.477581 4.483025 4.846090 5.031490 2.916935 22 O 5.073082 3.689349 3.622238 4.520336 1.417450 23 O 4.147783 3.752493 4.255630 4.557626 2.259993 16 17 18 19 20 16 C 0.000000 17 C 2.760099 0.000000 18 H 2.239581 3.286072 0.000000 19 H 1.083547 2.775379 2.957715 0.000000 20 H 3.337494 1.093427 3.960547 2.993861 0.000000 21 H 3.594278 1.096308 3.803102 3.789662 1.843232 22 O 2.430267 1.486789 1.999143 2.677297 2.065286 23 O 1.972569 1.395743 3.351806 2.084227 2.099427 21 22 23 21 H 0.000000 22 O 2.090187 0.000000 23 O 2.069169 2.246377 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816798 -1.565014 0.267072 2 6 0 1.380913 -0.767454 -0.880071 3 6 0 0.190031 0.818853 0.826083 4 6 0 0.111783 -0.714149 1.133576 5 1 0 0.910041 -2.621366 0.359333 6 1 0 1.856817 -1.212526 -1.765253 7 1 0 -0.297779 1.385955 1.633310 8 1 0 -0.256403 -1.014835 2.104873 9 6 0 2.368144 0.186347 -0.146261 10 1 0 3.269695 0.440087 -0.713450 11 1 0 2.771786 -0.410138 0.713990 12 6 0 1.605524 1.357504 0.473997 13 1 0 1.495480 2.170710 -0.272546 14 1 0 2.116207 1.793101 1.344422 15 6 0 -0.520288 0.971206 -0.573312 16 6 0 -0.053162 -0.355173 -1.173447 17 6 0 -2.416542 -0.157780 0.238507 18 1 0 -0.236164 1.876694 -1.141758 19 1 0 -0.700466 -0.972694 -1.784788 20 1 0 -3.276893 -0.526532 -0.326648 21 1 0 -2.647269 0.175208 1.257220 22 8 0 -1.935036 1.032587 -0.510972 23 8 0 -1.302996 -0.998801 0.210276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2358629 1.2020709 1.0482970 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2914617538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000996 0.005942 -0.001374 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.257304955366E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0007 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 0.000670381 0.007291959 -0.007004073 2 6 -0.000253842 -0.003373412 -0.005801782 3 6 -0.003870607 -0.006501692 -0.004848466 4 6 0.017071446 -0.016211001 0.007608067 5 1 0.001720710 0.000737607 -0.000281709 6 1 -0.000873911 0.004573514 0.009243079 7 1 0.000378912 -0.000939439 -0.002887324 8 1 -0.005336766 -0.001993012 0.002850388 9 6 -0.003519360 0.000489993 0.001511967 10 1 0.005455550 -0.002388691 -0.006820544 11 1 -0.004795021 0.002446278 -0.002837107 12 6 0.002462354 0.002244547 0.006301334 13 1 -0.004716859 -0.003709037 0.000009119 14 1 -0.000428890 0.001436133 0.001502457 15 6 -0.002254565 0.003726446 -0.000739597 16 6 0.000606654 0.008452959 0.004348890 17 6 -0.002131021 -0.004282278 0.000707232 18 1 0.002258004 -0.000287116 -0.000545790 19 1 -0.002166879 0.003316413 -0.012878718 20 1 -0.001976468 0.002851359 -0.000134372 21 1 0.002028787 -0.000724006 -0.000224586 22 8 -0.000655958 -0.002737337 0.005315234 23 8 0.000327348 0.005579815 0.005606299 ------------------------------------------------------------------- Cartesian Forces: Max 0.017071446 RMS 0.004909026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015360185 RMS 0.002668486 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02770 0.00242 0.00423 0.01037 0.01609 Eigenvalues --- 0.01669 0.01877 0.02749 0.02870 0.03197 Eigenvalues --- 0.03367 0.03514 0.03646 0.03808 0.04163 Eigenvalues --- 0.04265 0.04432 0.04752 0.05137 0.05646 Eigenvalues --- 0.05745 0.06215 0.06931 0.07266 0.07661 Eigenvalues --- 0.07968 0.08331 0.08581 0.08923 0.09136 Eigenvalues --- 0.09293 0.09629 0.11610 0.11716 0.12439 Eigenvalues --- 0.14289 0.15824 0.18320 0.20498 0.22466 Eigenvalues --- 0.22603 0.23630 0.24190 0.24779 0.25121 Eigenvalues --- 0.25258 0.25299 0.25607 0.26011 0.26741 Eigenvalues --- 0.27272 0.27420 0.28061 0.29325 0.30071 Eigenvalues --- 0.30880 0.31134 0.32586 0.34217 0.34440 Eigenvalues --- 0.42351 0.48155 0.64631 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D45 D46 1 0.39780 -0.23402 -0.18603 -0.17884 -0.16732 D31 D73 D47 D33 D23 1 0.16570 0.16197 -0.15917 0.15828 -0.15524 RFO step: Lambda0=2.152004308D-03 Lambda=-1.96385163D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06961080 RMS(Int)= 0.00369120 Iteration 2 RMS(Cart)= 0.00419488 RMS(Int)= 0.00123173 Iteration 3 RMS(Cart)= 0.00001276 RMS(Int)= 0.00123164 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84732 0.00190 0.00000 -0.00485 -0.00432 2.84301 R2 2.65360 0.01536 0.00000 0.02717 0.02639 2.67999 R3 2.01155 0.00042 0.00000 0.00068 0.00068 2.01223 R4 2.07708 -0.00011 0.00000 0.00060 0.00060 2.07768 R5 2.94145 0.00369 0.00000 0.00018 0.00068 2.94212 R6 2.87376 -0.00366 0.00000 -0.00087 -0.00042 2.87334 R7 2.95835 0.00048 0.00000 0.00902 0.00788 2.96623 R8 2.07971 -0.00004 0.00000 -0.00013 -0.00013 2.07958 R9 2.93834 0.00169 0.00000 -0.02044 -0.02002 2.91832 R10 2.97958 -0.00045 0.00000 0.02125 0.02013 2.99971 R11 2.04352 0.00241 0.00000 0.00214 0.00214 2.04566 R12 2.06913 -0.00021 0.00000 0.00355 0.00355 2.07267 R13 2.12016 -0.00016 0.00000 -0.00910 -0.00910 2.11107 R14 2.88944 0.00215 0.00000 0.00580 0.00646 2.89590 R15 2.09644 0.00016 0.00000 -0.00008 -0.00008 2.09636 R16 2.07714 -0.00011 0.00000 0.00506 0.00506 2.08220 R17 2.88927 0.00472 0.00000 0.01670 0.01695 2.90622 R18 2.09049 0.00006 0.00000 -0.00257 -0.00257 2.08792 R19 2.67859 -0.00003 0.00000 0.00909 0.00929 2.68788 R20 2.04761 0.00121 0.00000 -0.01377 -0.01377 2.03383 R21 3.72762 0.00253 0.00000 -0.14744 -0.14740 3.58022 R22 2.06628 -0.00070 0.00000 0.00061 0.00061 2.06689 R23 2.07172 0.00038 0.00000 -0.00338 -0.00338 2.06835 R24 2.80962 0.00262 0.00000 -0.01797 -0.01790 2.79172 R25 2.63757 0.00268 0.00000 0.02575 0.02568 2.66326 A1 1.91456 0.00218 0.00000 0.02490 0.02602 1.94059 A2 2.16336 -0.00118 0.00000 -0.01140 -0.01197 2.15139 A3 2.20410 -0.00093 0.00000 -0.01324 -0.01381 2.19029 A4 2.16627 -0.00051 0.00000 -0.04709 -0.04800 2.11826 A5 1.77511 0.00190 0.00000 0.01714 0.01582 1.79093 A6 1.50808 -0.00367 0.00000 0.02792 0.02902 1.53710 A7 1.93176 -0.00014 0.00000 -0.01630 -0.01530 1.91646 A8 1.94198 0.00047 0.00000 0.00296 0.00310 1.94508 A9 2.12108 0.00149 0.00000 0.02070 0.01908 2.14015 A10 1.91599 -0.00142 0.00000 -0.00641 -0.00674 1.90925 A11 2.01441 0.00328 0.00000 -0.01006 -0.01056 2.00385 A12 1.81979 -0.00457 0.00000 -0.00147 -0.00077 1.81902 A13 1.97261 -0.00013 0.00000 0.00968 0.01061 1.98322 A14 1.98397 0.00239 0.00000 -0.00720 -0.00711 1.97686 A15 1.74738 0.00046 0.00000 0.01583 0.01476 1.76215 A16 2.03427 -0.00465 0.00000 -0.03093 -0.03209 2.00218 A17 2.16122 0.00244 0.00000 0.01642 0.01584 2.17706 A18 2.05525 0.00150 0.00000 -0.00039 -0.00061 2.05464 A19 2.00426 -0.00106 0.00000 -0.02040 -0.02059 1.98367 A20 1.83783 0.00086 0.00000 0.00141 0.00178 1.83961 A21 1.92224 0.00072 0.00000 0.01352 0.01133 1.93356 A22 1.79688 0.00055 0.00000 0.03122 0.03143 1.82831 A23 2.03008 -0.00083 0.00000 -0.03909 -0.03815 1.99193 A24 1.85003 0.00004 0.00000 0.02349 0.02326 1.87330 A25 1.85517 0.00170 0.00000 0.02112 0.01921 1.87438 A26 1.89232 0.00046 0.00000 0.00855 0.00915 1.90147 A27 1.96159 -0.00113 0.00000 -0.00628 -0.00546 1.95613 A28 1.91554 -0.00161 0.00000 -0.00018 -0.00018 1.91535 A29 1.86344 -0.00006 0.00000 -0.01088 -0.01143 1.85201 A30 1.69805 0.00496 0.00000 0.05513 0.05651 1.75456 A31 2.00363 -0.00081 0.00000 -0.02431 -0.02524 1.97839 A32 1.99851 -0.00378 0.00000 -0.03191 -0.03126 1.96725 A33 2.01520 -0.00308 0.00000 -0.01760 -0.01816 1.99704 A34 1.93882 -0.00095 0.00000 -0.01569 -0.01554 1.92328 A35 1.81677 0.00313 0.00000 0.02978 0.02969 1.84646 A36 2.03485 -0.00219 0.00000 -0.05254 -0.05448 1.98038 A37 2.11495 0.00097 0.00000 -0.02923 -0.02994 2.08501 A38 1.95381 -0.00408 0.00000 -0.04584 -0.04495 1.90886 A39 2.13335 0.00121 0.00000 0.08069 0.07458 2.20793 A40 1.38384 0.00164 0.00000 0.03212 0.03072 1.41456 A41 1.40130 0.00374 0.00000 0.14613 0.14374 1.54504 A42 2.00107 0.00051 0.00000 0.01126 0.01119 2.01226 A43 1.83826 -0.00068 0.00000 0.01132 0.01190 1.85015 A44 1.99774 -0.00426 0.00000 -0.05915 -0.05879 1.93895 A45 1.86857 -0.00008 0.00000 0.00998 0.00914 1.87771 A46 1.94951 0.00211 0.00000 0.02600 0.02570 1.97521 A47 1.78631 0.00279 0.00000 0.00402 0.00339 1.78971 A48 1.88677 -0.00098 0.00000 -0.00424 -0.00499 1.88178 A49 1.89978 -0.00271 0.00000 0.00540 0.00545 1.90523 A50 3.81676 0.00057 0.00000 0.01483 0.01375 3.83051 A51 2.16918 0.00120 0.00000 -0.00368 -0.00362 2.16556 D1 -2.99119 -0.00125 0.00000 -0.05162 -0.05133 -3.04253 D2 1.10732 -0.00253 0.00000 -0.01089 -0.01150 1.09582 D3 -1.01276 -0.00341 0.00000 -0.03869 -0.03884 -1.05160 D4 0.10128 0.00022 0.00000 -0.04645 -0.04600 0.05528 D5 -2.08339 -0.00106 0.00000 -0.00573 -0.00617 -2.08956 D6 2.07972 -0.00193 0.00000 -0.03352 -0.03351 2.04621 D7 -0.10791 0.00023 0.00000 0.00817 0.00804 -0.09987 D8 -2.97182 0.00304 0.00000 0.07120 0.07166 -2.90016 D9 3.08423 -0.00128 0.00000 0.00275 0.00246 3.08669 D10 0.22032 0.00153 0.00000 0.06578 0.06608 0.28639 D11 2.55503 0.00496 0.00000 0.14096 0.14064 2.69567 D12 0.59152 0.00428 0.00000 0.11243 0.11192 0.70344 D13 -1.39589 0.00346 0.00000 0.07818 0.07841 -1.31748 D14 0.22207 0.00432 0.00000 0.19800 0.19849 0.42056 D15 -1.74144 0.00364 0.00000 0.16947 0.16978 -1.57167 D16 2.55433 0.00282 0.00000 0.13522 0.13626 2.69059 D17 -2.10532 0.00210 0.00000 0.19006 0.19101 -1.91431 D18 2.21436 0.00143 0.00000 0.16153 0.16229 2.37664 D19 0.22695 0.00060 0.00000 0.12729 0.12877 0.35572 D20 1.65384 -0.00097 0.00000 -0.05187 -0.05169 1.60214 D21 -1.49656 -0.00258 0.00000 -0.18773 -0.18372 -1.68029 D22 0.10547 -0.00005 0.00000 -0.04681 -0.04693 0.05854 D23 -2.44150 -0.00302 0.00000 -0.09059 -0.09078 -2.53228 D24 0.69128 -0.00463 0.00000 -0.22646 -0.22281 0.46847 D25 2.29331 -0.00210 0.00000 -0.08553 -0.08601 2.20730 D26 -0.11828 -0.00104 0.00000 -0.09039 -0.09050 -0.20878 D27 3.01450 -0.00265 0.00000 -0.22626 -0.22253 2.79197 D28 -1.66666 -0.00012 0.00000 -0.08533 -0.08573 -1.75239 D29 -3.02591 -0.00035 0.00000 -0.04544 -0.04540 -3.07131 D30 -0.14457 -0.00275 0.00000 -0.10134 -0.10111 -0.24567 D31 -0.77225 0.00096 0.00000 -0.04629 -0.04557 -0.81781 D32 2.10909 -0.00144 0.00000 -0.10218 -0.10127 2.00782 D33 1.12588 0.00023 0.00000 -0.03268 -0.03307 1.09281 D34 -2.27597 -0.00217 0.00000 -0.08857 -0.08877 -2.36474 D35 0.48769 0.00142 0.00000 0.09654 0.09676 0.58445 D36 2.54604 0.00067 0.00000 0.11190 0.11189 2.65793 D37 -1.68149 0.00022 0.00000 0.10022 0.10038 -1.58111 D38 2.71327 0.00222 0.00000 0.08728 0.08741 2.80068 D39 -1.51156 0.00147 0.00000 0.10264 0.10254 -1.40902 D40 0.54409 0.00102 0.00000 0.09096 0.09103 0.63512 D41 -1.45346 0.00526 0.00000 0.09287 0.09320 -1.36026 D42 0.60489 0.00451 0.00000 0.10823 0.10833 0.71322 D43 2.66054 0.00406 0.00000 0.09655 0.09682 2.75736 D44 -0.60915 -0.00535 0.00000 -0.00699 -0.00743 -0.61658 D45 -2.74631 -0.00444 0.00000 -0.00992 -0.00949 -2.75580 D46 1.43620 -0.00501 0.00000 -0.00541 -0.00570 1.43049 D47 -2.69513 -0.00194 0.00000 0.00566 0.00502 -2.69011 D48 1.45089 -0.00104 0.00000 0.00274 0.00297 1.45386 D49 -0.64979 -0.00161 0.00000 0.00724 0.00675 -0.64303 D50 1.47976 -0.00319 0.00000 -0.01223 -0.01338 1.46638 D51 -0.65741 -0.00228 0.00000 -0.01515 -0.01543 -0.67284 D52 -2.75809 -0.00286 0.00000 -0.01065 -0.01165 -2.76973 D53 0.52570 -0.00093 0.00000 -0.09603 -0.09588 0.42982 D54 -1.51721 -0.00158 0.00000 -0.11768 -0.11749 -1.63470 D55 2.84483 -0.00255 0.00000 -0.14983 -0.14935 2.69548 D56 0.80192 -0.00321 0.00000 -0.17148 -0.17096 0.63096 D57 -1.45390 -0.00229 0.00000 -0.11635 -0.11617 -1.57007 D58 2.78637 -0.00294 0.00000 -0.13800 -0.13778 2.64859 D59 -0.69891 0.00095 0.00000 0.03512 0.03436 -0.66454 D60 2.45160 0.00258 0.00000 0.17315 0.17810 2.62970 D61 1.20888 -0.00280 0.00000 0.00007 -0.00040 1.20847 D62 1.42964 0.00178 0.00000 0.03353 0.03192 1.46156 D63 -1.70304 0.00341 0.00000 0.17156 0.17565 -1.52738 D64 -2.94576 -0.00197 0.00000 -0.00151 -0.00285 -2.94861 D65 -2.79044 0.00302 0.00000 0.04852 0.04661 -2.74383 D66 0.36006 0.00465 0.00000 0.18655 0.19034 0.55041 D67 -0.88265 -0.00073 0.00000 0.01347 0.01184 -0.87082 D68 -0.94334 -0.00358 0.00000 -0.09910 -0.09955 -1.04289 D69 0.95874 -0.00017 0.00000 -0.05864 -0.05714 0.90160 D70 3.13833 -0.00245 0.00000 -0.06986 -0.06928 3.06904 D71 2.69332 -0.00295 0.00000 -0.03284 -0.03388 2.65944 D72 0.69471 -0.00127 0.00000 0.01126 0.01284 0.70754 D73 -1.49859 -0.00067 0.00000 -0.01239 -0.01630 -1.51489 D74 -2.38385 0.00249 0.00000 0.08913 0.08934 -2.29451 D75 1.76225 0.00230 0.00000 0.06470 0.06462 1.82688 D76 -0.29002 -0.00132 0.00000 0.02959 0.03014 -0.25988 D77 1.70145 0.00000 0.00000 -0.04099 -0.04147 1.65998 D78 -2.27103 -0.00126 0.00000 -0.05557 -0.05626 -2.32729 D79 -0.27739 0.00102 0.00000 -0.03100 -0.03252 -0.30991 Item Value Threshold Converged? Maximum Force 0.015360 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.277589 0.001800 NO RMS Displacement 0.070225 0.001200 NO Predicted change in Energy=-1.619372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528935 1.079661 -0.382287 2 6 0 2.152079 1.242550 -1.829641 3 6 0 2.685828 -1.265793 -1.282796 4 6 0 2.892785 -0.260632 -0.095082 5 1 0 2.553942 1.888861 0.309394 6 1 0 1.930735 2.231697 -2.255566 7 1 0 2.925156 -2.285284 -0.944588 8 1 0 2.994796 -0.672171 0.900945 9 6 0 0.904889 0.320093 -1.962094 10 1 0 0.224977 0.612793 -2.771439 11 1 0 0.317325 0.479238 -1.025388 12 6 0 1.320298 -1.154597 -1.995434 13 1 0 1.434756 -1.487963 -3.047294 14 1 0 0.563191 -1.816718 -1.545478 15 6 0 3.662166 -0.735956 -2.416732 16 6 0 3.554702 0.781857 -2.193447 17 6 0 5.466279 -0.653878 -0.923418 18 1 0 3.377640 -1.069780 -3.430815 19 1 0 4.316343 1.514483 -2.397145 20 1 0 6.439849 -0.190678 -1.107528 21 1 0 5.473440 -1.494664 -0.222700 22 8 0 5.005113 -1.165862 -2.230190 23 8 0 4.492847 0.317282 -0.614380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504455 0.000000 3 C 2.517277 2.622158 0.000000 4 C 1.418188 2.411824 1.569664 0.000000 5 H 1.064826 2.270392 3.536143 2.213309 0.000000 6 H 2.279080 1.099463 3.707949 3.435831 2.661755 7 H 3.434534 3.718411 1.100465 2.195888 4.374215 8 H 2.220952 3.439829 2.283982 1.082516 2.665178 9 C 2.389614 1.556904 2.479562 2.788316 3.215597 10 H 3.351751 2.235464 3.435249 3.878525 4.067427 11 H 2.380190 2.143778 2.953168 2.836524 2.961610 12 C 3.009145 2.542766 1.544309 2.623590 4.012075 13 H 3.859039 3.074562 2.174396 3.513936 4.891102 14 H 3.688654 3.458964 2.208644 3.154688 4.597277 15 C 2.952904 2.557249 1.587380 2.491573 3.943296 16 C 2.102661 1.520509 2.403559 2.434759 2.913965 17 C 3.453399 3.924487 2.869582 2.731969 4.057961 18 H 3.825431 3.068001 2.265174 3.466543 4.839546 19 H 2.728286 2.253896 3.410320 3.236825 3.251394 20 H 4.175522 4.578271 3.908870 3.689391 4.629517 21 H 3.914426 4.594131 2.991148 2.863373 4.500537 22 O 3.819500 3.755089 2.507314 3.136887 4.667875 23 O 2.119443 2.795027 2.493637 1.778722 2.661310 6 7 8 9 10 6 H 0.000000 7 H 4.807354 0.000000 8 H 4.419077 2.452137 0.000000 9 C 2.189227 3.450332 3.680936 0.000000 10 H 2.407610 4.362018 4.775923 1.096811 0.000000 11 H 2.680959 3.801302 3.493616 1.117128 1.753585 12 C 3.450694 2.226724 3.380191 1.532445 2.219365 13 H 3.835192 2.697849 4.322943 2.174278 2.439843 14 H 4.331751 2.481834 3.634236 2.203699 2.742242 15 C 3.439592 2.260710 3.384735 2.987392 3.709341 16 C 2.177881 3.370954 3.464528 2.699678 3.383745 17 C 4.754075 3.019808 3.071948 4.778467 5.700078 18 H 3.791372 2.804197 4.366785 3.194274 3.633884 19 H 2.495109 4.299250 4.171970 3.640584 4.206235 20 H 5.245761 4.094752 4.016739 5.623784 6.483734 21 H 5.528931 2.764047 2.843018 5.214451 6.203532 22 O 4.582123 2.689257 3.753547 4.369414 5.128963 23 O 3.594843 3.056149 2.349337 3.832725 4.791132 11 12 13 14 15 11 H 0.000000 12 C 2.148572 0.000000 13 H 3.034244 1.109344 0.000000 14 H 2.366930 1.101851 1.767246 0.000000 15 C 3.821059 2.416008 2.434025 3.395699 0.000000 16 C 3.454931 2.963380 3.221073 4.015170 1.537907 17 C 5.273146 4.311507 4.632465 5.077344 2.343405 18 H 4.189399 2.510014 2.024046 3.468939 1.104880 19 H 4.352653 4.032572 4.211997 5.090027 2.343673 20 H 6.159613 5.284630 5.522373 6.113175 3.118792 21 H 5.579079 4.528445 4.928423 5.095489 2.944508 22 O 5.112070 3.692302 3.676800 4.541268 1.422366 23 O 4.198826 3.760160 4.304638 4.567614 2.246734 16 17 18 19 20 16 C 0.000000 17 C 2.707108 0.000000 18 H 2.234053 3.289747 0.000000 19 H 1.076257 2.862868 2.937355 0.000000 20 H 3.232509 1.093750 3.943046 3.013298 0.000000 21 H 3.570426 1.094522 3.855504 3.888708 1.848579 22 O 2.428713 1.477314 2.024698 2.772458 2.066354 23 O 1.894570 1.409335 3.331657 2.154691 2.071723 21 22 23 21 H 0.000000 22 O 2.087452 0.000000 23 O 2.097171 2.252327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756685 -1.537108 0.371878 2 6 0 1.310767 -0.841017 -0.841314 3 6 0 0.224302 0.884369 0.807427 4 6 0 0.100123 -0.621376 1.233051 5 1 0 0.822733 -2.589121 0.522736 6 1 0 1.772187 -1.405595 -1.664212 7 1 0 -0.251431 1.519915 1.569519 8 1 0 -0.188754 -0.833786 2.254459 9 6 0 2.351851 0.138985 -0.225124 10 1 0 3.159274 0.413949 -0.914658 11 1 0 2.856257 -0.437004 0.588378 12 6 0 1.652003 1.335193 0.428854 13 1 0 1.585065 2.172334 -0.295963 14 1 0 2.206771 1.725966 1.296958 15 6 0 -0.497813 0.951336 -0.604607 16 6 0 -0.109217 -0.419128 -1.184245 17 6 0 -2.396425 -0.135199 0.235788 18 1 0 -0.180495 1.813527 -1.218362 19 1 0 -0.680339 -1.003177 -1.884984 20 1 0 -3.230563 -0.530123 -0.351185 21 1 0 -2.648552 0.180679 1.252956 22 8 0 -1.912104 1.054529 -0.493896 23 8 0 -1.284873 -1.000016 0.183160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2006376 1.2102110 1.0618074 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.0022514148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.021204 -0.004967 0.008871 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.146146941536E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0004 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 -0.007273216 -0.008813423 0.010613413 2 6 0.000270813 -0.000387275 0.002069976 3 6 0.007677696 0.005772988 -0.001201774 4 6 -0.004381407 0.013944399 -0.009538904 5 1 0.000463884 0.000131402 0.000270203 6 1 -0.000583566 0.003951335 0.006584458 7 1 0.000393877 -0.001032660 -0.003880215 8 1 0.003232873 0.002255571 -0.002708536 9 6 -0.000085177 0.000722390 -0.002763957 10 1 0.004007074 -0.001559888 -0.003873158 11 1 -0.003491051 0.001765782 -0.002609710 12 6 -0.000114402 0.001078299 0.005692759 13 1 -0.003103884 -0.002833210 0.000610556 14 1 0.000001383 0.001759505 0.001286391 15 6 -0.002897424 0.001762629 -0.001636136 16 6 0.005254060 -0.011556683 0.016592126 17 6 0.005807778 0.009648273 -0.003900554 18 1 0.004956805 -0.001459128 -0.000742490 19 1 0.001298492 -0.001181031 -0.010170838 20 1 0.001713790 -0.001915167 -0.001366518 21 1 -0.000359490 0.001840976 0.000480450 22 8 -0.002936155 -0.002948660 0.001318974 23 8 -0.009852752 -0.010946425 -0.001126519 ------------------------------------------------------------------- Cartesian Forces: Max 0.016592126 RMS 0.005165225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012576604 RMS 0.002592743 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03229 0.00260 0.00513 0.01044 0.01619 Eigenvalues --- 0.01746 0.01908 0.02789 0.02897 0.03263 Eigenvalues --- 0.03380 0.03578 0.03771 0.03836 0.04180 Eigenvalues --- 0.04335 0.04493 0.04899 0.05198 0.05674 Eigenvalues --- 0.05747 0.06239 0.06996 0.07308 0.07829 Eigenvalues --- 0.08036 0.08411 0.08578 0.08963 0.09042 Eigenvalues --- 0.09170 0.09628 0.11713 0.11789 0.12485 Eigenvalues --- 0.14863 0.16062 0.18567 0.20510 0.22565 Eigenvalues --- 0.22624 0.23680 0.24265 0.24787 0.25124 Eigenvalues --- 0.25242 0.25299 0.25703 0.26145 0.26755 Eigenvalues --- 0.27270 0.27400 0.28068 0.29452 0.30123 Eigenvalues --- 0.30928 0.31264 0.32778 0.34307 0.34514 Eigenvalues --- 0.42341 0.48176 0.65136 Eigenvectors required to have negative eigenvalues: R21 A39 D44 D45 D46 1 -0.39239 0.19699 0.18377 0.17047 0.16382 D47 D31 D33 D48 A6 1 0.15400 -0.15328 -0.14180 0.14070 0.13843 RFO step: Lambda0=2.031160116D-03 Lambda=-1.42221509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.06152219 RMS(Int)= 0.00235025 Iteration 2 RMS(Cart)= 0.00258645 RMS(Int)= 0.00092044 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00092044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84301 -0.00063 0.00000 -0.00276 -0.00169 2.84132 R2 2.67999 -0.01258 0.00000 0.00960 0.00987 2.68986 R3 2.01223 0.00029 0.00000 0.00086 0.00086 2.01308 R4 2.07768 0.00112 0.00000 0.00564 0.00564 2.08332 R5 2.94212 -0.00115 0.00000 -0.03163 -0.03235 2.90977 R6 2.87334 0.00593 0.00000 -0.02044 -0.01985 2.85349 R7 2.96623 0.00053 0.00000 -0.02214 -0.02262 2.94361 R8 2.07958 -0.00015 0.00000 0.00421 0.00421 2.08379 R9 2.91832 0.00074 0.00000 0.00323 0.00326 2.92158 R10 2.99971 -0.00404 0.00000 -0.04350 -0.04392 2.95580 R11 2.04566 -0.00304 0.00000 0.00061 0.00061 2.04627 R12 2.07267 -0.00004 0.00000 0.00116 0.00116 2.07384 R13 2.11107 -0.00010 0.00000 0.00005 0.00005 2.11112 R14 2.89590 -0.00123 0.00000 0.00842 0.00821 2.90412 R15 2.09636 -0.00005 0.00000 -0.00152 -0.00152 2.09484 R16 2.08220 -0.00053 0.00000 -0.00023 -0.00023 2.08197 R17 2.90622 -0.00418 0.00000 -0.00067 -0.00058 2.90565 R18 2.08792 -0.00015 0.00000 -0.00346 -0.00346 2.08446 R19 2.68788 -0.00139 0.00000 0.00510 0.00510 2.69298 R20 2.03383 0.00204 0.00000 0.01238 0.01238 2.04621 R21 3.58022 -0.00388 0.00000 0.12696 0.12664 3.70685 R22 2.06689 0.00094 0.00000 -0.00083 -0.00083 2.06606 R23 2.06835 -0.00111 0.00000 -0.00253 -0.00253 2.06582 R24 2.79172 -0.00221 0.00000 0.01490 0.01513 2.80685 R25 2.66326 -0.00163 0.00000 -0.00425 -0.00421 2.65905 A1 1.94059 -0.00381 0.00000 0.01043 0.00948 1.95006 A2 2.15139 0.00214 0.00000 -0.00211 -0.00321 2.14818 A3 2.19029 0.00151 0.00000 -0.01142 -0.01193 2.17836 A4 2.11826 -0.00287 0.00000 -0.08093 -0.08099 2.03727 A5 1.79093 0.00117 0.00000 0.04911 0.04846 1.83939 A6 1.53710 0.00163 0.00000 -0.04046 -0.03979 1.49731 A7 1.91646 0.00048 0.00000 0.04654 0.04823 1.96469 A8 1.94508 0.00250 0.00000 0.03955 0.03756 1.98264 A9 2.14015 -0.00356 0.00000 -0.04749 -0.04718 2.09297 A10 1.90925 0.00277 0.00000 0.02734 0.02794 1.93719 A11 2.00385 -0.00377 0.00000 0.02359 0.02310 2.02695 A12 1.81902 0.00213 0.00000 -0.04859 -0.04912 1.76990 A13 1.98322 -0.00035 0.00000 -0.02984 -0.03007 1.95315 A14 1.97686 -0.00358 0.00000 -0.00053 -0.00003 1.97683 A15 1.76215 0.00267 0.00000 0.02503 0.02563 1.78778 A16 2.00218 0.00618 0.00000 0.00049 -0.00279 1.99939 A17 2.17706 -0.00419 0.00000 -0.03407 -0.03341 2.14364 A18 2.05464 -0.00182 0.00000 0.00809 0.00700 2.06164 A19 1.98367 0.00117 0.00000 0.00981 0.01152 1.99519 A20 1.83961 -0.00112 0.00000 -0.01465 -0.01467 1.82495 A21 1.93356 -0.00029 0.00000 0.00443 0.00152 1.93509 A22 1.82831 0.00015 0.00000 0.01171 0.01140 1.83971 A23 1.99193 -0.00034 0.00000 -0.01667 -0.01633 1.97559 A24 1.87330 0.00035 0.00000 0.00564 0.00711 1.88041 A25 1.87438 -0.00013 0.00000 0.03526 0.03374 1.90812 A26 1.90147 -0.00187 0.00000 -0.01576 -0.01632 1.88515 A27 1.95613 0.00000 0.00000 -0.01180 -0.01105 1.94508 A28 1.91535 0.00149 0.00000 0.00083 0.00173 1.91708 A29 1.85201 0.00097 0.00000 0.00594 0.00590 1.85791 A30 1.75456 -0.00506 0.00000 -0.03483 -0.03604 1.71852 A31 1.97839 0.00232 0.00000 0.06356 0.06399 2.04239 A32 1.96725 0.00186 0.00000 -0.01615 -0.01575 1.95150 A33 1.99704 0.00347 0.00000 0.01946 0.02015 2.01719 A34 1.92328 0.00127 0.00000 0.01323 0.01263 1.93591 A35 1.84646 -0.00350 0.00000 -0.04289 -0.04267 1.80379 A36 1.98038 0.00402 0.00000 0.06810 0.06854 2.04892 A37 2.08501 -0.00073 0.00000 0.06043 0.05971 2.14471 A38 1.90886 0.00124 0.00000 -0.02582 -0.02478 1.88408 A39 2.20793 -0.00363 0.00000 -0.13345 -0.13346 2.07447 A40 1.41456 -0.00092 0.00000 -0.02537 -0.02465 1.38991 A41 1.54504 0.00116 0.00000 0.04245 0.04312 1.58816 A42 2.01226 -0.00053 0.00000 -0.00670 -0.00682 2.00544 A43 1.85015 0.00024 0.00000 -0.00609 -0.00651 1.84364 A44 1.93895 0.00465 0.00000 0.02948 0.02973 1.96868 A45 1.87771 -0.00008 0.00000 -0.00925 -0.00879 1.86892 A46 1.97521 -0.00300 0.00000 -0.00430 -0.00456 1.97065 A47 1.78971 -0.00139 0.00000 -0.00526 -0.00555 1.78416 A48 1.88178 0.00033 0.00000 0.02048 0.02029 1.90207 A49 1.90523 0.00084 0.00000 -0.01644 -0.01738 1.88784 A50 3.83051 -0.00013 0.00000 0.02346 0.02269 3.85320 A51 2.16556 -0.00069 0.00000 -0.00263 -0.00275 2.16281 D1 -3.04253 0.00287 0.00000 0.08583 0.08281 -2.95972 D2 1.09582 0.00310 0.00000 0.03396 0.03288 1.12870 D3 -1.05160 0.00624 0.00000 0.08762 0.08769 -0.96391 D4 0.05528 -0.00068 0.00000 0.01171 0.00881 0.06409 D5 -2.08956 -0.00045 0.00000 -0.04016 -0.04112 -2.13068 D6 2.04621 0.00270 0.00000 0.01350 0.01368 2.05989 D7 -0.09987 -0.00229 0.00000 -0.09068 -0.09183 -0.19170 D8 -2.90016 -0.00270 0.00000 -0.00763 -0.00902 -2.90918 D9 3.08669 0.00133 0.00000 -0.01485 -0.01658 3.07011 D10 0.28639 0.00093 0.00000 0.06819 0.06623 0.35263 D11 2.69567 0.00051 0.00000 0.11272 0.11365 2.80932 D12 0.70344 0.00043 0.00000 0.10262 0.10317 0.80662 D13 -1.31748 0.00079 0.00000 0.10195 0.10219 -1.21529 D14 0.42056 0.00296 0.00000 0.15104 0.14980 0.57037 D15 -1.57167 0.00287 0.00000 0.14094 0.13933 -1.43234 D16 2.69059 0.00323 0.00000 0.14027 0.13835 2.82894 D17 -1.91431 0.00225 0.00000 0.08219 0.08183 -1.83248 D18 2.37664 0.00216 0.00000 0.07210 0.07136 2.44800 D19 0.35572 0.00252 0.00000 0.07142 0.07038 0.42610 D20 1.60214 0.00198 0.00000 -0.00485 -0.00433 1.59782 D21 -1.68029 -0.00075 0.00000 -0.05146 -0.05165 -1.73193 D22 0.05854 0.00113 0.00000 0.01194 0.01361 0.07215 D23 -2.53228 0.00010 0.00000 -0.10308 -0.10436 -2.63664 D24 0.46847 -0.00263 0.00000 -0.14969 -0.15168 0.31680 D25 2.20730 -0.00075 0.00000 -0.08629 -0.08642 2.12088 D26 -0.20878 -0.00004 0.00000 -0.03135 -0.03203 -0.24081 D27 2.79197 -0.00277 0.00000 -0.07795 -0.07935 2.71263 D28 -1.75239 -0.00089 0.00000 -0.01455 -0.01409 -1.76648 D29 -3.07131 0.00201 0.00000 0.10087 0.10088 -2.97043 D30 -0.24567 0.00174 0.00000 0.01533 0.01392 -0.23176 D31 -0.81781 0.00084 0.00000 0.10341 0.10416 -0.71365 D32 2.00782 0.00058 0.00000 0.01786 0.01720 2.02502 D33 1.09281 0.00360 0.00000 0.11505 0.11512 1.20793 D34 -2.36474 0.00334 0.00000 0.02951 0.02816 -2.33658 D35 0.58445 0.00093 0.00000 0.01539 0.01514 0.59959 D36 2.65793 0.00161 0.00000 0.02766 0.02712 2.68505 D37 -1.58111 0.00162 0.00000 0.01802 0.01789 -1.56322 D38 2.80068 0.00117 0.00000 0.04825 0.04796 2.84864 D39 -1.40902 0.00185 0.00000 0.06052 0.05994 -1.34908 D40 0.63512 0.00186 0.00000 0.05088 0.05071 0.68583 D41 -1.36026 -0.00162 0.00000 0.04864 0.04875 -1.31151 D42 0.71322 -0.00094 0.00000 0.06091 0.06073 0.77394 D43 2.75736 -0.00092 0.00000 0.05127 0.05150 2.80886 D44 -0.61658 0.00396 0.00000 -0.06205 -0.06109 -0.67767 D45 -2.75580 0.00185 0.00000 -0.09491 -0.09411 -2.84991 D46 1.43049 0.00336 0.00000 -0.07326 -0.07240 1.35809 D47 -2.69011 0.00115 0.00000 -0.06422 -0.06423 -2.75433 D48 1.45386 -0.00096 0.00000 -0.09708 -0.09725 1.35661 D49 -0.64303 0.00055 0.00000 -0.07543 -0.07554 -0.71858 D50 1.46638 0.00168 0.00000 -0.04396 -0.04427 1.42211 D51 -0.67284 -0.00044 0.00000 -0.07681 -0.07729 -0.75014 D52 -2.76973 0.00108 0.00000 -0.05516 -0.05559 -2.82532 D53 0.42982 -0.00514 0.00000 -0.09499 -0.09640 0.33342 D54 -1.63470 -0.00364 0.00000 -0.09691 -0.09752 -1.73222 D55 2.69548 -0.00407 0.00000 -0.09174 -0.09310 2.60238 D56 0.63096 -0.00257 0.00000 -0.09367 -0.09422 0.53674 D57 -1.57007 -0.00385 0.00000 -0.08303 -0.08374 -1.65381 D58 2.64859 -0.00236 0.00000 -0.08496 -0.08485 2.56374 D59 -0.66454 -0.00077 0.00000 0.00438 0.00522 -0.65932 D60 2.62970 0.00184 0.00000 0.03451 0.03291 2.66260 D61 1.20847 0.00009 0.00000 -0.03609 -0.03595 1.17252 D62 1.46156 0.00048 0.00000 0.06820 0.06916 1.53073 D63 -1.52738 0.00309 0.00000 0.09833 0.09685 -1.43054 D64 -2.94861 0.00134 0.00000 0.02773 0.02799 -2.92062 D65 -2.74383 -0.00078 0.00000 0.03562 0.03678 -2.70705 D66 0.55041 0.00183 0.00000 0.06574 0.06447 0.61487 D67 -0.87082 0.00008 0.00000 -0.00485 -0.00439 -0.87520 D68 -1.04289 0.00229 0.00000 0.03752 0.03824 -1.00466 D69 0.90160 -0.00208 0.00000 -0.00615 -0.00686 0.89474 D70 3.06904 0.00067 0.00000 -0.00192 -0.00219 3.06685 D71 2.65944 0.00643 0.00000 0.10339 0.10419 2.76363 D72 0.70754 0.00249 0.00000 0.03845 0.03811 0.74565 D73 -1.51489 0.00633 0.00000 0.18044 0.18046 -1.33442 D74 -2.29451 -0.00057 0.00000 0.02573 0.02622 -2.26829 D75 1.82688 -0.00003 0.00000 0.04235 0.04272 1.86960 D76 -0.25988 0.00410 0.00000 0.05384 0.05429 -0.20559 D77 1.65998 -0.00228 0.00000 -0.04851 -0.04806 1.61192 D78 -2.32729 -0.00147 0.00000 -0.03485 -0.03425 -2.36153 D79 -0.30991 -0.00372 0.00000 -0.05075 -0.04976 -0.35967 Item Value Threshold Converged? Maximum Force 0.012577 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.306359 0.001800 NO RMS Displacement 0.061595 0.001200 NO Predicted change in Energy=-9.249972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543020 1.066343 -0.391007 2 6 0 2.106122 1.259641 -1.816649 3 6 0 2.699180 -1.263612 -1.308809 4 6 0 2.999563 -0.261065 -0.155088 5 1 0 2.606022 1.864932 0.311206 6 1 0 1.905280 2.295026 -2.137628 7 1 0 2.916389 -2.299287 -0.998758 8 1 0 3.156914 -0.659579 0.839382 9 6 0 0.886651 0.337361 -1.998931 10 1 0 0.252618 0.591041 -2.857997 11 1 0 0.254455 0.526158 -1.097421 12 6 0 1.308889 -1.140072 -1.973673 13 1 0 1.388851 -1.526290 -3.009677 14 1 0 0.561162 -1.768061 -1.463439 15 6 0 3.656282 -0.740774 -2.430027 16 6 0 3.484508 0.768042 -2.188798 17 6 0 5.441078 -0.643973 -0.874707 18 1 0 3.457207 -1.084187 -3.459179 19 1 0 4.294772 1.435362 -2.454559 20 1 0 6.396405 -0.141060 -1.047208 21 1 0 5.490036 -1.509078 -0.208189 22 8 0 5.005007 -1.141833 -2.204427 23 8 0 4.407658 0.249505 -0.537519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503562 0.000000 3 C 2.509071 2.641292 0.000000 4 C 1.423411 2.423131 1.557691 0.000000 5 H 1.065278 2.268048 3.524332 2.211825 0.000000 6 H 2.228690 1.102446 3.739133 3.414896 2.583178 7 H 3.440383 3.740515 1.102695 2.207498 4.376421 8 H 2.206701 3.441231 2.277961 1.082841 2.637348 9 C 2.420825 1.539784 2.514884 2.867449 3.259822 10 H 3.399690 2.228656 3.438806 3.946834 4.147909 11 H 2.455270 2.117535 3.037209 3.007212 3.050641 12 C 2.982646 2.533546 1.546032 2.634062 3.991651 13 H 3.861513 3.114355 2.163080 3.513384 4.900016 14 H 3.621010 3.417402 2.202158 3.150970 4.530944 15 C 2.943234 2.604014 1.564140 2.415936 3.925189 16 C 2.051203 1.510004 2.349199 2.330280 2.867913 17 C 3.399689 3.953850 2.844363 2.573999 3.967183 18 H 3.856708 3.164943 2.287114 3.435693 4.861854 19 H 2.731859 2.286481 3.338130 3.137355 3.268924 20 H 4.091087 4.578267 3.872729 3.514088 4.498477 21 H 3.918051 4.658736 3.010066 2.786183 4.468921 22 O 3.771725 3.784308 2.476651 2.999559 4.596105 23 O 2.040971 2.820215 2.409005 1.545854 2.564338 6 7 8 9 10 6 H 0.000000 7 H 4.840153 0.000000 8 H 4.377084 2.474926 0.000000 9 C 2.211174 3.474492 3.768820 0.000000 10 H 2.480682 4.348154 4.865141 1.097427 0.000000 11 H 2.633656 3.883139 3.685301 1.117156 1.761772 12 C 3.490338 2.208687 3.399905 1.536792 2.212349 13 H 3.953431 2.640965 4.323482 2.178763 2.407721 14 H 4.332419 2.458704 3.642752 2.196701 2.757781 15 C 3.516758 2.241638 3.308323 3.003177 3.679921 16 C 2.197330 3.338782 3.363821 2.640150 3.305188 17 C 4.768077 3.021507 2.855828 4.792671 5.690239 18 H 3.946397 2.796896 4.329908 3.280378 3.665679 19 H 2.559129 4.238738 4.066146 3.609499 4.149054 20 H 5.224341 4.095217 3.784493 5.611778 6.446786 21 H 5.571752 2.805902 2.694906 5.273258 6.233982 22 O 4.628690 2.675008 3.593438 4.380765 5.100511 23 O 3.606439 2.988807 2.070422 3.813257 4.771333 11 12 13 14 15 11 H 0.000000 12 C 2.157770 0.000000 13 H 3.025908 1.108541 0.000000 14 H 2.343391 1.101728 1.770417 0.000000 15 C 3.866961 2.424449 2.468659 3.401379 0.000000 16 C 3.418018 2.901808 3.213966 3.937501 1.537603 17 C 5.321641 4.304512 4.664453 5.042198 2.369364 18 H 4.292870 2.612493 2.162314 3.582979 1.103049 19 H 4.358054 3.972355 4.186157 5.018374 2.268003 20 H 6.178289 5.266800 5.553895 6.072104 3.127318 21 H 5.687199 4.553580 4.966725 5.092791 2.981528 22 O 5.155134 3.703315 3.724624 4.548515 1.425062 23 O 4.199895 3.687252 4.286981 4.441106 2.264245 16 17 18 19 20 16 C 0.000000 17 C 2.747506 0.000000 18 H 2.246189 3.287709 0.000000 19 H 1.082808 2.851944 2.838820 0.000000 20 H 3.257121 1.093311 3.917395 2.980370 0.000000 21 H 3.623566 1.093183 3.857702 3.891602 1.843077 22 O 2.441267 1.485321 1.993342 2.684946 2.068016 23 O 1.961583 1.407110 3.349357 2.256999 2.089842 21 22 23 21 H 0.000000 22 O 2.086885 0.000000 23 O 2.091080 2.251940 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716293 -1.532648 0.352060 2 6 0 1.370221 -0.845433 -0.814478 3 6 0 0.185886 0.878791 0.798229 4 6 0 -0.042444 -0.623308 1.141692 5 1 0 0.733790 -2.588936 0.489054 6 1 0 1.830047 -1.494263 -1.578001 7 1 0 -0.288384 1.532263 1.549214 8 1 0 -0.412727 -0.870641 2.128739 9 6 0 2.375787 0.142712 -0.195332 10 1 0 3.158063 0.483280 -0.885552 11 1 0 2.908122 -0.451382 0.586785 12 6 0 1.645975 1.297036 0.509396 13 1 0 1.623313 2.186934 -0.151232 14 1 0 2.166356 1.605265 1.430267 15 6 0 -0.478412 0.977589 -0.614385 16 6 0 -0.019611 -0.378432 -1.175573 17 6 0 -2.391206 -0.162758 0.194759 18 1 0 -0.222815 1.857935 -1.227882 19 1 0 -0.624551 -0.862709 -1.931878 20 1 0 -3.184276 -0.579675 -0.431777 21 1 0 -2.713409 0.168428 1.185491 22 8 0 -1.899578 1.038025 -0.528151 23 8 0 -1.243979 -0.976498 0.235471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2496286 1.2198913 1.0682251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 393.6959473255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.006703 0.013187 0.000568 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.965764018315E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 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 -0.008473437 0.019957261 -0.011555669 2 6 0.000505269 -0.000334854 -0.003148240 3 6 -0.003975050 -0.009403238 -0.005686786 4 6 0.002154931 -0.022576307 0.019126197 5 1 0.000646467 0.000584709 0.000061708 6 1 -0.001533199 0.000299636 0.001463865 7 1 0.000392153 -0.000290124 -0.001349985 8 1 -0.008787008 -0.004461575 0.005590853 9 6 -0.003815503 -0.000503247 0.000905476 10 1 0.003870063 -0.000881150 -0.002959791 11 1 -0.004065369 0.000185281 -0.002796386 12 6 0.000915366 0.000979983 0.005197469 13 1 -0.003583664 -0.002096430 0.000385829 14 1 -0.000130169 0.001203528 0.000999313 15 6 -0.000476995 0.004153217 -0.001605119 16 6 -0.002681797 0.014200351 -0.005197762 17 6 0.003145818 -0.010340536 -0.001670638 18 1 -0.000292332 -0.000187460 -0.000039525 19 1 -0.003851002 0.001597024 -0.001481745 20 1 -0.002032127 0.002518021 0.000620213 21 1 0.001879837 -0.001380825 -0.000479650 22 8 0.001884239 0.000055758 0.004441021 23 8 0.028303508 0.006720979 -0.000820646 ------------------------------------------------------------------- Cartesian Forces: Max 0.028303508 RMS 0.006769005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025981717 RMS 0.005478781 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 -0.02094 0.00828 0.01099 0.01617 Eigenvalues --- 0.01919 0.02088 0.02801 0.02903 0.03256 Eigenvalues --- 0.03372 0.03624 0.03775 0.03862 0.04275 Eigenvalues --- 0.04404 0.04576 0.04879 0.05240 0.05728 Eigenvalues --- 0.05791 0.06508 0.06977 0.07378 0.07884 Eigenvalues --- 0.08108 0.08569 0.08688 0.08937 0.09007 Eigenvalues --- 0.09332 0.09570 0.11706 0.11782 0.12504 Eigenvalues --- 0.15384 0.16424 0.18797 0.20548 0.22477 Eigenvalues --- 0.22825 0.23721 0.24231 0.24827 0.25125 Eigenvalues --- 0.25253 0.25308 0.25709 0.26256 0.26773 Eigenvalues --- 0.27281 0.27751 0.28061 0.29569 0.30142 Eigenvalues --- 0.30924 0.31292 0.32753 0.34515 0.35046 Eigenvalues --- 0.42354 0.48535 0.66560 Eigenvectors required to have negative eigenvalues: R21 D17 D56 D55 D27 1 0.30866 -0.20358 0.19132 0.18832 0.18829 D18 D58 D57 D37 D36 1 -0.18012 0.16649 0.16348 -0.15637 -0.15074 RFO step: Lambda0=7.353857415D-03 Lambda=-3.23193297D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03014163 RMS(Int)= 0.00126056 Iteration 2 RMS(Cart)= 0.00148893 RMS(Int)= 0.00070736 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00070736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84132 0.00049 0.00000 -0.00916 -0.00871 2.83261 R2 2.68986 0.02598 0.00000 0.04484 0.04525 2.73511 R3 2.01308 0.00052 0.00000 0.00273 0.00273 2.01581 R4 2.08332 0.00013 0.00000 0.00303 0.00303 2.08636 R5 2.90977 0.00381 0.00000 -0.01302 -0.01373 2.89604 R6 2.85349 0.01000 0.00000 -0.04001 -0.04013 2.81337 R7 2.94361 0.00567 0.00000 -0.00862 -0.00869 2.93492 R8 2.08379 -0.00003 0.00000 -0.00109 -0.00109 2.08270 R9 2.92158 0.00011 0.00000 0.01030 0.01089 2.93247 R10 2.95580 0.01787 0.00000 -0.00725 -0.00763 2.94817 R11 2.04627 0.00550 0.00000 0.01144 0.01144 2.05772 R12 2.07384 -0.00012 0.00000 0.00031 0.00031 2.07415 R13 2.11112 0.00008 0.00000 0.00262 0.00262 2.11374 R14 2.90412 -0.00165 0.00000 -0.00755 -0.00785 2.89626 R15 2.09484 0.00011 0.00000 0.00169 0.00169 2.09653 R16 2.08197 -0.00013 0.00000 0.00103 0.00103 2.08299 R17 2.90565 0.00964 0.00000 0.01990 0.02031 2.92596 R18 2.08446 0.00015 0.00000 0.00427 0.00427 2.08873 R19 2.69298 0.00701 0.00000 -0.00327 -0.00282 2.69016 R20 2.04621 -0.00153 0.00000 0.01064 0.01064 2.05685 R21 3.70685 0.01680 0.00000 0.20995 0.21000 3.91686 R22 2.06606 -0.00072 0.00000 0.00076 0.00076 2.06681 R23 2.06582 0.00088 0.00000 0.00135 0.00135 2.06717 R24 2.80685 -0.00601 0.00000 -0.00672 -0.00697 2.79988 R25 2.65905 0.00122 0.00000 -0.01579 -0.01633 2.64272 A1 1.95006 0.00195 0.00000 0.04185 0.04248 1.99255 A2 2.14818 -0.00093 0.00000 -0.01548 -0.01584 2.13233 A3 2.17836 -0.00079 0.00000 -0.02595 -0.02625 2.15211 A4 2.03727 0.00102 0.00000 -0.02144 -0.02162 2.01565 A5 1.83939 -0.00640 0.00000 0.00815 0.00767 1.84705 A6 1.49731 0.01009 0.00000 -0.02828 -0.02854 1.46877 A7 1.96469 0.00041 0.00000 0.03322 0.03348 1.99816 A8 1.98264 -0.00312 0.00000 0.00483 0.00420 1.98684 A9 2.09297 -0.00017 0.00000 -0.01533 -0.01510 2.07787 A10 1.93719 -0.00101 0.00000 0.02827 0.02850 1.96569 A11 2.02695 -0.00371 0.00000 0.01426 0.01447 2.04143 A12 1.76990 0.00825 0.00000 -0.02947 -0.02922 1.74068 A13 1.95315 0.00042 0.00000 -0.03911 -0.03929 1.91386 A14 1.97683 0.00263 0.00000 0.03105 0.03127 2.00810 A15 1.78778 -0.00595 0.00000 -0.00364 -0.00407 1.78371 A16 1.99939 -0.00660 0.00000 -0.03350 -0.03452 1.96487 A17 2.14364 0.00597 0.00000 -0.00292 -0.00413 2.13951 A18 2.06164 0.00034 0.00000 0.00279 0.00108 2.06272 A19 1.99519 -0.00281 0.00000 0.00504 0.00540 2.00060 A20 1.82495 0.00262 0.00000 -0.00455 -0.00453 1.82041 A21 1.93509 0.00205 0.00000 0.00294 0.00222 1.93731 A22 1.83971 -0.00003 0.00000 -0.00466 -0.00474 1.83497 A23 1.97559 -0.00123 0.00000 -0.00018 0.00019 1.97579 A24 1.88041 -0.00024 0.00000 0.00025 0.00025 1.88065 A25 1.90812 0.00346 0.00000 0.02379 0.02418 1.93230 A26 1.88515 0.00068 0.00000 -0.00683 -0.00707 1.87808 A27 1.94508 -0.00189 0.00000 -0.01044 -0.01062 1.93446 A28 1.91708 -0.00263 0.00000 -0.00613 -0.00608 1.91100 A29 1.85791 0.00012 0.00000 -0.00072 -0.00068 1.85723 A30 1.71852 0.00364 0.00000 0.00603 0.00544 1.72396 A31 2.04239 -0.00756 0.00000 0.00490 0.00448 2.04687 A32 1.95150 0.00908 0.00000 0.02106 0.02119 1.97268 A33 2.01719 0.00071 0.00000 -0.00701 -0.00668 2.01051 A34 1.93591 -0.00311 0.00000 0.02466 0.02461 1.96053 A35 1.80379 -0.00216 0.00000 -0.04295 -0.04295 1.76084 A36 2.04892 -0.00587 0.00000 0.03087 0.03072 2.07964 A37 2.14471 0.00025 0.00000 0.06449 0.06478 2.20949 A38 1.88408 0.01791 0.00000 0.04708 0.04694 1.93103 A39 2.07447 0.00481 0.00000 -0.08557 -0.08741 1.98706 A40 1.38991 -0.00371 0.00000 -0.03716 -0.03764 1.35227 A41 1.58816 -0.00916 0.00000 -0.08318 -0.08546 1.50270 A42 2.00544 0.00022 0.00000 -0.00047 -0.00053 2.00491 A43 1.84364 0.00247 0.00000 -0.00666 -0.00599 1.83765 A44 1.96868 -0.00250 0.00000 -0.00953 -0.00978 1.95890 A45 1.86892 0.00122 0.00000 -0.00674 -0.00703 1.86188 A46 1.97065 0.00422 0.00000 0.02317 0.02372 1.99437 A47 1.78416 -0.00633 0.00000 -0.00251 -0.00344 1.78072 A48 1.90207 0.01091 0.00000 0.03191 0.03191 1.93398 A49 1.88784 0.00553 0.00000 0.00348 0.00255 1.89039 A50 3.85320 0.00157 0.00000 0.01335 0.01356 3.86676 A51 2.16281 0.00129 0.00000 0.00861 0.00850 2.17131 D1 -2.95972 -0.00418 0.00000 0.02042 0.02031 -2.93941 D2 1.12870 -0.00018 0.00000 -0.01510 -0.01483 1.11387 D3 -0.96391 -0.00231 0.00000 0.00803 0.00818 -0.95573 D4 0.06409 -0.00206 0.00000 0.02271 0.02237 0.08646 D5 -2.13068 0.00193 0.00000 -0.01280 -0.01277 -2.14345 D6 2.05989 -0.00019 0.00000 0.01032 0.01024 2.07013 D7 -0.19170 0.00207 0.00000 -0.00997 -0.01030 -0.20200 D8 -2.90918 0.00299 0.00000 0.07605 0.07535 -2.83384 D9 3.07011 -0.00009 0.00000 -0.01327 -0.01330 3.05681 D10 0.35263 0.00084 0.00000 0.07274 0.07234 0.42497 D11 2.80932 -0.00202 0.00000 0.03531 0.03555 2.84486 D12 0.80662 -0.00220 0.00000 0.04124 0.04139 0.84801 D13 -1.21529 -0.00433 0.00000 0.04206 0.04255 -1.17274 D14 0.57037 0.00119 0.00000 0.03408 0.03418 0.60454 D15 -1.43234 0.00100 0.00000 0.04001 0.04003 -1.39231 D16 2.82894 -0.00112 0.00000 0.04084 0.04119 2.87013 D17 -1.83248 0.00618 0.00000 0.00148 0.00135 -1.83113 D18 2.44800 0.00599 0.00000 0.00741 0.00720 2.45520 D19 0.42610 0.00387 0.00000 0.00823 0.00836 0.43446 D20 1.59782 -0.00352 0.00000 -0.03421 -0.03434 1.56348 D21 -1.73193 -0.00806 0.00000 0.01681 0.01873 -1.71320 D22 0.07215 -0.00645 0.00000 -0.02390 -0.02429 0.04786 D23 -2.63664 0.00173 0.00000 -0.06995 -0.07034 -2.70698 D24 0.31680 -0.00281 0.00000 -0.01893 -0.01728 0.29952 D25 2.12088 -0.00120 0.00000 -0.05965 -0.06029 2.06059 D26 -0.24081 -0.00192 0.00000 -0.02608 -0.02618 -0.26700 D27 2.71263 -0.00646 0.00000 0.02494 0.02688 2.73951 D28 -1.76648 -0.00485 0.00000 -0.01578 -0.01614 -1.78261 D29 -2.97043 -0.00216 0.00000 0.05187 0.05144 -2.91899 D30 -0.23176 -0.00147 0.00000 -0.03077 -0.03093 -0.26268 D31 -0.71365 -0.00585 0.00000 0.03552 0.03538 -0.67828 D32 2.02502 -0.00516 0.00000 -0.04712 -0.04699 1.97803 D33 1.20793 -0.00943 0.00000 0.01927 0.01858 1.22651 D34 -2.33658 -0.00874 0.00000 -0.06337 -0.06379 -2.40037 D35 0.59959 0.00574 0.00000 -0.01210 -0.01226 0.58733 D36 2.68505 0.00496 0.00000 -0.00989 -0.00994 2.67511 D37 -1.56322 0.00445 0.00000 -0.02072 -0.02076 -1.58399 D38 2.84864 0.00130 0.00000 0.00427 0.00407 2.85271 D39 -1.34908 0.00052 0.00000 0.00649 0.00639 -1.34269 D40 0.68583 0.00001 0.00000 -0.00434 -0.00443 0.68140 D41 -1.31151 0.00102 0.00000 0.01922 0.01909 -1.29242 D42 0.77394 0.00024 0.00000 0.02143 0.02142 0.79536 D43 2.80886 -0.00026 0.00000 0.01060 0.01059 2.81945 D44 -0.67767 0.00316 0.00000 -0.05561 -0.05561 -0.73328 D45 -2.84991 0.00366 0.00000 -0.05384 -0.05364 -2.90355 D46 1.35809 0.00485 0.00000 -0.01666 -0.01611 1.34198 D47 -2.75433 -0.00186 0.00000 -0.08590 -0.08617 -2.84050 D48 1.35661 -0.00135 0.00000 -0.08413 -0.08420 1.27242 D49 -0.71858 -0.00016 0.00000 -0.04695 -0.04667 -0.76524 D50 1.42211 0.00005 0.00000 -0.05244 -0.05197 1.37013 D51 -0.75014 0.00055 0.00000 -0.05067 -0.05000 -0.80014 D52 -2.82532 0.00175 0.00000 -0.01350 -0.01247 -2.83780 D53 0.33342 0.00218 0.00000 -0.00288 -0.00323 0.33019 D54 -1.73222 0.00082 0.00000 -0.00518 -0.00548 -1.73770 D55 2.60238 -0.00098 0.00000 0.00654 0.00642 2.60880 D56 0.53674 -0.00233 0.00000 0.00423 0.00417 0.54091 D57 -1.65381 -0.00187 0.00000 0.00087 0.00088 -1.65293 D58 2.56374 -0.00322 0.00000 -0.00143 -0.00138 2.56236 D59 -0.65932 -0.00010 0.00000 0.02539 0.02559 -0.63373 D60 2.66260 0.00471 0.00000 -0.03966 -0.03623 2.62637 D61 1.17252 0.01858 0.00000 0.05878 0.05833 1.23085 D62 1.53073 -0.00646 0.00000 0.03190 0.03133 1.56206 D63 -1.43054 -0.00166 0.00000 -0.03315 -0.03049 -1.46103 D64 -2.92062 0.01222 0.00000 0.06529 0.06407 -2.85655 D65 -2.70705 -0.01108 0.00000 -0.01049 -0.01104 -2.71809 D66 0.61487 -0.00627 0.00000 -0.07554 -0.07286 0.54201 D67 -0.87520 0.00760 0.00000 0.02290 0.02170 -0.85351 D68 -1.00466 -0.00758 0.00000 0.01297 0.01258 -0.99207 D69 0.89474 0.00000 0.00000 0.04526 0.04560 0.94034 D70 3.06685 -0.00222 0.00000 0.02347 0.02383 3.09068 D71 2.76363 -0.00812 0.00000 -0.02444 -0.02420 2.73943 D72 0.74565 -0.00008 0.00000 -0.04459 -0.04335 0.70230 D73 -1.33442 -0.00713 0.00000 0.02301 0.02110 -1.31333 D74 -2.26829 0.00321 0.00000 -0.02336 -0.02381 -2.29210 D75 1.86960 0.00095 0.00000 -0.01557 -0.01629 1.85331 D76 -0.20559 -0.00134 0.00000 -0.03767 -0.03843 -0.24402 D77 1.61192 -0.00111 0.00000 0.04010 0.03932 1.65124 D78 -2.36153 0.00085 0.00000 0.05242 0.05195 -2.30959 D79 -0.35967 0.00053 0.00000 0.05315 0.05206 -0.30761 Item Value Threshold Converged? Maximum Force 0.025982 0.000450 NO RMS Force 0.005479 0.000300 NO Maximum Displacement 0.154357 0.001800 NO RMS Displacement 0.030988 0.001200 NO Predicted change in Energy=-8.903912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535987 1.064719 -0.420972 2 6 0 2.067769 1.275226 -1.829273 3 6 0 2.694501 -1.268067 -1.296227 4 6 0 3.025637 -0.270623 -0.152745 5 1 0 2.602631 1.865076 0.281084 6 1 0 1.878605 2.324699 -2.115198 7 1 0 2.861426 -2.317768 -1.004804 8 1 0 3.134544 -0.663492 0.856952 9 6 0 0.867904 0.340118 -2.015037 10 1 0 0.232820 0.576964 -2.878334 11 1 0 0.226457 0.532348 -1.119085 12 6 0 1.304123 -1.128471 -1.971082 13 1 0 1.392432 -1.519543 -3.005542 14 1 0 0.556431 -1.758867 -1.462595 15 6 0 3.653482 -0.728974 -2.402415 16 6 0 3.426937 0.788270 -2.192550 17 6 0 5.486839 -0.652741 -0.868339 18 1 0 3.490841 -1.090712 -3.434115 19 1 0 4.288990 1.401516 -2.448472 20 1 0 6.444116 -0.159287 -1.058937 21 1 0 5.545956 -1.542459 -0.234682 22 8 0 5.010302 -1.106939 -2.195685 23 8 0 4.489340 0.253546 -0.495049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498950 0.000000 3 C 2.496615 2.673063 0.000000 4 C 1.447356 2.473440 1.553093 0.000000 5 H 1.066723 2.255572 3.508980 2.219989 0.000000 6 H 2.211357 1.104052 3.774171 3.450014 2.545119 7 H 3.447895 3.770841 1.102118 2.223459 4.383682 8 H 2.231159 3.480293 2.279327 1.088896 2.647303 9 C 2.418386 1.532518 2.537598 2.914953 3.256831 10 H 3.403104 2.226014 3.459346 3.993378 4.154174 11 H 2.470771 2.108711 3.060084 3.068221 3.063142 12 C 2.954727 2.526069 1.551794 2.646859 3.964808 13 H 3.829638 3.106513 2.163418 3.516477 4.870538 14 H 3.602258 3.409445 2.199979 3.166632 4.512241 15 C 2.896937 2.619121 1.560102 2.380188 3.877442 16 C 2.002175 1.488769 2.359742 2.333046 2.820968 17 C 3.443447 4.041100 2.891170 2.591449 3.997404 18 H 3.825788 3.193480 2.288269 3.414140 4.829938 19 H 2.701334 2.309368 3.316133 3.108452 3.241785 20 H 4.144714 4.669438 3.917309 3.538302 4.544305 21 H 3.986476 4.751826 3.054990 2.824233 4.532160 22 O 3.740045 3.803612 2.489562 2.968489 4.556769 23 O 2.116382 2.947539 2.485687 1.591965 2.599823 6 7 8 9 10 6 H 0.000000 7 H 4.873542 0.000000 8 H 4.397766 2.505466 0.000000 9 C 2.229374 3.472616 3.793839 0.000000 10 H 2.519041 4.335800 4.889898 1.097593 0.000000 11 H 2.633316 3.883205 3.713721 1.118542 1.759827 12 C 3.503596 2.184791 3.400651 1.532636 2.208915 13 H 3.975836 2.607308 4.322805 2.171306 2.399213 14 H 4.341607 2.415563 3.636869 2.192703 2.750482 15 C 3.543671 2.259411 3.301070 3.008732 3.692277 16 C 2.182643 3.373132 3.390070 2.604036 3.273735 17 C 4.841400 3.111869 2.917197 4.861609 5.758209 18 H 4.000485 2.793454 4.326976 3.307696 3.701991 19 H 2.602555 4.237357 4.064828 3.608083 4.161392 20 H 5.303749 4.183017 3.857216 5.679584 6.514021 21 H 5.651611 2.898430 2.789114 5.347704 6.301608 22 O 4.646519 2.738973 3.610223 4.391591 5.111347 23 O 3.705467 3.085710 2.122342 3.928442 4.889029 11 12 13 14 15 11 H 0.000000 12 C 2.155362 0.000000 13 H 3.021337 1.109434 0.000000 14 H 2.340203 1.102271 1.771118 0.000000 15 C 3.870707 2.421804 2.470042 3.396420 0.000000 16 C 3.385395 2.868673 3.182164 3.906476 1.548353 17 C 5.398048 4.351720 4.699271 5.087787 2.391735 18 H 4.318552 2.631279 2.184237 3.597789 1.105310 19 H 4.361983 3.941848 4.151260 4.989186 2.223731 20 H 6.256297 5.309505 5.582031 6.114444 3.149144 21 H 5.777894 4.602132 4.992990 5.142953 2.990365 22 O 5.170251 3.713041 3.730293 4.560636 1.423571 23 O 4.317327 3.772830 4.363170 4.522579 2.302618 16 17 18 19 20 16 C 0.000000 17 C 2.841345 0.000000 18 H 2.253029 3.280096 0.000000 19 H 1.088440 2.855106 2.796379 0.000000 20 H 3.359510 1.093711 3.902672 3.001913 0.000000 21 H 3.708880 1.093898 3.829353 3.892020 1.843706 22 O 2.469589 1.481631 1.960289 2.622315 2.060597 23 O 2.072713 1.398466 3.382623 2.274606 2.075946 21 22 23 21 H 0.000000 22 O 2.078975 0.000000 23 O 2.099968 2.239304 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708829 -1.508700 0.364929 2 6 0 1.412458 -0.871347 -0.795045 3 6 0 0.193714 0.895476 0.798150 4 6 0 -0.084572 -0.590518 1.153785 5 1 0 0.709580 -2.564171 0.519458 6 1 0 1.857922 -1.571346 -1.523394 7 1 0 -0.231110 1.594862 1.536423 8 1 0 -0.420709 -0.823586 2.162937 9 6 0 2.402884 0.126953 -0.185895 10 1 0 3.193301 0.462131 -0.869713 11 1 0 2.931721 -0.457714 0.607599 12 6 0 1.666047 1.283483 0.498564 13 1 0 1.650387 2.163674 -0.176610 14 1 0 2.181531 1.605491 1.418123 15 6 0 -0.457415 0.954073 -0.618366 16 6 0 0.049715 -0.401807 -1.167736 17 6 0 -2.438716 -0.125076 0.175534 18 1 0 -0.224755 1.833042 -1.246852 19 1 0 -0.617001 -0.858275 -1.897001 20 1 0 -3.232249 -0.526688 -0.461033 21 1 0 -2.775961 0.265360 1.140127 22 8 0 -1.878681 1.022768 -0.575495 23 8 0 -1.338859 -0.985017 0.256296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2615743 1.1896816 1.0493264 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.1577912806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.009434 0.005694 0.004906 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.345526264078E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 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 0.010944677 0.005304590 -0.014836272 2 6 -0.004831855 -0.000919065 -0.006647021 3 6 0.000223622 -0.005125049 -0.006898245 4 6 0.010723384 -0.005536510 0.011571322 5 1 0.003251649 0.000958849 -0.000113044 6 1 -0.003912728 -0.000488434 0.000178789 7 1 0.003627372 0.000643823 -0.000186770 8 1 -0.005262554 -0.000921186 0.000610753 9 6 -0.008284284 0.001330917 0.002969260 10 1 0.003965684 -0.000746644 -0.003306913 11 1 -0.004417222 -0.000230738 -0.002993511 12 6 0.001654207 -0.001248164 0.005418851 13 1 -0.003228227 -0.002282438 0.000486532 14 1 -0.000337465 0.001305829 0.000880504 15 6 -0.001651864 0.005725127 -0.002291948 16 6 0.004723155 0.009884479 -0.004804459 17 6 -0.005899506 -0.007077457 -0.002158042 18 1 -0.003136647 0.000950851 -0.000392812 19 1 -0.008305124 0.004977728 0.000432642 20 1 -0.001481314 0.003298913 0.001429583 21 1 0.000733328 -0.000677635 0.000265478 22 8 0.001924882 -0.001156780 0.002339150 23 8 0.008976830 -0.007971005 0.018046172 ------------------------------------------------------------------- Cartesian Forces: Max 0.018046172 RMS 0.005276798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018270019 RMS 0.003276288 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09765 -0.00413 0.00869 0.01138 0.01604 Eigenvalues --- 0.01920 0.02077 0.02791 0.02890 0.03239 Eigenvalues --- 0.03367 0.03629 0.03745 0.03859 0.04273 Eigenvalues --- 0.04403 0.04622 0.04888 0.05251 0.05726 Eigenvalues --- 0.05805 0.06667 0.07035 0.07570 0.07884 Eigenvalues --- 0.08103 0.08313 0.08573 0.08927 0.08994 Eigenvalues --- 0.09443 0.09591 0.11711 0.11896 0.13733 Eigenvalues --- 0.16248 0.16406 0.20126 0.21867 0.22547 Eigenvalues --- 0.22833 0.23735 0.24471 0.24845 0.25125 Eigenvalues --- 0.25273 0.25339 0.25726 0.26276 0.26779 Eigenvalues --- 0.27288 0.27858 0.28484 0.29775 0.30203 Eigenvalues --- 0.30965 0.31474 0.32768 0.34506 0.37994 Eigenvalues --- 0.42370 0.48946 0.67249 Eigenvectors required to have negative eigenvalues: R21 A6 D27 D44 A39 1 0.45378 -0.18086 0.17548 -0.16995 -0.15933 D21 D45 A12 D47 D68 1 0.15686 -0.14746 -0.14641 -0.14485 0.14393 RFO step: Lambda0=3.517501963D-03 Lambda=-1.63603149D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08526170 RMS(Int)= 0.00998388 Iteration 2 RMS(Cart)= 0.00917701 RMS(Int)= 0.00124089 Iteration 3 RMS(Cart)= 0.00012328 RMS(Int)= 0.00123374 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83261 -0.00231 0.00000 -0.01569 -0.01571 2.81690 R2 2.73511 0.00622 0.00000 0.01199 0.01153 2.74664 R3 2.01581 0.00085 0.00000 0.00949 0.00949 2.02530 R4 2.08636 0.00016 0.00000 0.00647 0.00647 2.09283 R5 2.89604 0.00571 0.00000 -0.01312 -0.01265 2.88339 R6 2.81337 -0.00320 0.00000 0.00388 0.00386 2.81723 R7 2.93492 0.00361 0.00000 0.00348 0.00311 2.93803 R8 2.08270 -0.00011 0.00000 0.00163 0.00163 2.08433 R9 2.93247 0.00439 0.00000 -0.01369 -0.01350 2.91897 R10 2.94817 -0.00281 0.00000 0.02278 0.02239 2.97056 R11 2.05772 0.00037 0.00000 -0.00153 -0.00153 2.05619 R12 2.07415 0.00015 0.00000 0.00448 0.00448 2.07863 R13 2.11374 0.00010 0.00000 -0.01001 -0.01001 2.10373 R14 2.89626 0.00435 0.00000 0.02464 0.02550 2.92176 R15 2.09653 0.00009 0.00000 -0.00314 -0.00314 2.09339 R16 2.08299 -0.00011 0.00000 0.00573 0.00573 2.08872 R17 2.92596 0.00050 0.00000 -0.00881 -0.00982 2.91614 R18 2.08873 0.00052 0.00000 0.00225 0.00225 2.09098 R19 2.69016 0.00149 0.00000 0.01151 0.01175 2.70191 R20 2.05685 -0.00387 0.00000 -0.01388 -0.01388 2.04298 R21 3.91686 0.01827 0.00000 0.07730 0.07694 3.99380 R22 2.06681 -0.00006 0.00000 0.00511 0.00511 2.07192 R23 2.06717 0.00074 0.00000 0.00518 0.00518 2.07235 R24 2.79988 0.00013 0.00000 -0.02878 -0.02802 2.77186 R25 2.64272 -0.00117 0.00000 -0.01527 -0.01497 2.62775 A1 1.99255 0.00467 0.00000 0.03428 0.03472 2.02727 A2 2.13233 -0.00159 0.00000 -0.00865 -0.00922 2.12312 A3 2.15211 -0.00280 0.00000 -0.02923 -0.02944 2.12267 A4 2.01565 0.00018 0.00000 -0.08102 -0.08197 1.93368 A5 1.84705 0.00589 0.00000 0.05392 0.05357 1.90062 A6 1.46877 -0.00951 0.00000 -0.02374 -0.02341 1.44536 A7 1.99816 -0.00264 0.00000 0.02036 0.02293 2.02109 A8 1.98684 0.00091 0.00000 -0.00380 -0.00508 1.98176 A9 2.07787 0.00416 0.00000 0.01471 0.01185 2.08972 A10 1.96569 -0.00068 0.00000 0.02712 0.02646 1.99215 A11 2.04143 0.00373 0.00000 -0.01565 -0.01692 2.02451 A12 1.74068 -0.00588 0.00000 0.01156 0.01306 1.75373 A13 1.91386 -0.00045 0.00000 -0.01994 -0.01799 1.89587 A14 2.00810 0.00162 0.00000 -0.01371 -0.01348 1.99462 A15 1.78371 0.00168 0.00000 0.01050 0.00841 1.79212 A16 1.96487 -0.00549 0.00000 -0.03964 -0.04111 1.92376 A17 2.13951 0.00232 0.00000 0.01128 0.01058 2.15009 A18 2.06272 0.00245 0.00000 0.00497 0.00492 2.06764 A19 2.00060 0.00050 0.00000 -0.01509 -0.01466 1.98594 A20 1.82041 0.00280 0.00000 0.01903 0.02075 1.84116 A21 1.93731 -0.00395 0.00000 -0.01515 -0.02152 1.91579 A22 1.83497 -0.00077 0.00000 0.02935 0.02895 1.86393 A23 1.97579 0.00179 0.00000 -0.03241 -0.03197 1.94382 A24 1.88065 -0.00007 0.00000 0.02547 0.02782 1.90848 A25 1.93230 0.00245 0.00000 0.03882 0.03422 1.96652 A26 1.87808 -0.00106 0.00000 0.00166 0.00270 1.88078 A27 1.93446 -0.00097 0.00000 -0.00822 -0.00615 1.92831 A28 1.91100 -0.00080 0.00000 0.00032 0.00009 1.91109 A29 1.85723 0.00073 0.00000 -0.00285 -0.00387 1.85336 A30 1.72396 0.00156 0.00000 0.00674 0.00489 1.72885 A31 2.04687 0.00180 0.00000 0.01505 0.01442 2.06128 A32 1.97268 -0.00503 0.00000 -0.01862 -0.01700 1.95568 A33 2.01051 -0.00309 0.00000 0.01776 0.01830 2.02881 A34 1.96053 0.00237 0.00000 0.02649 0.02636 1.98689 A35 1.76084 0.00210 0.00000 -0.04353 -0.04375 1.71709 A36 2.07964 -0.00067 0.00000 -0.03853 -0.03972 2.03991 A37 2.20949 -0.00499 0.00000 -0.00736 -0.00924 2.20026 A38 1.93103 -0.00052 0.00000 0.06651 0.06595 1.99697 A39 1.98706 0.00539 0.00000 0.03555 0.03468 2.02174 A40 1.35227 -0.00273 0.00000 -0.03215 -0.03102 1.32125 A41 1.50270 0.00663 0.00000 0.04565 0.04532 1.54802 A42 2.00491 0.00084 0.00000 0.00303 0.00283 2.00774 A43 1.83765 0.00090 0.00000 0.02356 0.02351 1.86116 A44 1.95890 -0.00403 0.00000 -0.03731 -0.03707 1.92183 A45 1.86188 -0.00024 0.00000 0.00203 0.00205 1.86393 A46 1.99437 0.00007 0.00000 0.00952 0.00918 2.00355 A47 1.78072 0.00315 0.00000 0.00408 0.00402 1.78474 A48 1.93398 -0.00051 0.00000 0.00214 0.00202 1.93600 A49 1.89039 -0.00342 0.00000 -0.00496 -0.00593 1.88447 A50 3.86676 0.00147 0.00000 0.03060 0.02807 3.89483 A51 2.17131 0.00047 0.00000 -0.01705 -0.01605 2.15526 D1 -2.93941 -0.00163 0.00000 0.00760 0.00491 -2.93449 D2 1.11387 -0.00311 0.00000 -0.00478 -0.00734 1.10653 D3 -0.95573 -0.00512 0.00000 -0.01578 -0.01511 -0.97085 D4 0.08646 0.00082 0.00000 -0.02771 -0.02950 0.05695 D5 -2.14345 -0.00066 0.00000 -0.04008 -0.04175 -2.18521 D6 2.07013 -0.00267 0.00000 -0.05108 -0.04953 2.02060 D7 -0.20200 0.00347 0.00000 -0.00294 -0.00341 -0.20541 D8 -2.83384 0.00443 0.00000 0.04444 0.04546 -2.78837 D9 3.05681 0.00090 0.00000 0.03121 0.02947 3.08629 D10 0.42497 0.00185 0.00000 0.07858 0.07835 0.50332 D11 2.84486 0.00554 0.00000 0.21647 0.21675 3.06161 D12 0.84801 0.00449 0.00000 0.17673 0.17623 1.02424 D13 -1.17274 0.00488 0.00000 0.14359 0.14264 -1.03009 D14 0.60454 0.00247 0.00000 0.26488 0.26481 0.86935 D15 -1.39231 0.00142 0.00000 0.22514 0.22429 -1.16802 D16 2.87013 0.00181 0.00000 0.19200 0.19070 3.06083 D17 -1.83113 -0.00112 0.00000 0.22337 0.22360 -1.60753 D18 2.45520 -0.00217 0.00000 0.18363 0.18308 2.63828 D19 0.43446 -0.00178 0.00000 0.15050 0.14950 0.58395 D20 1.56348 0.00513 0.00000 0.04036 0.03921 1.60269 D21 -1.71320 0.00299 0.00000 -0.05658 -0.05606 -1.76926 D22 0.04786 0.00890 0.00000 0.05639 0.05806 0.10592 D23 -2.70698 0.00123 0.00000 -0.05938 -0.06077 -2.76775 D24 0.29952 -0.00091 0.00000 -0.15631 -0.15603 0.14349 D25 2.06059 0.00500 0.00000 -0.04334 -0.04191 2.01867 D26 -0.26700 0.00343 0.00000 -0.00898 -0.00991 -0.27691 D27 2.73951 0.00129 0.00000 -0.10591 -0.10518 2.63433 D28 -1.78261 0.00720 0.00000 0.00706 0.00894 -1.77367 D29 -2.91899 -0.00211 0.00000 -0.02140 -0.01952 -2.93851 D30 -0.26268 -0.00292 0.00000 -0.06370 -0.06310 -0.32579 D31 -0.67828 0.00005 0.00000 -0.03859 -0.03597 -0.71425 D32 1.97803 -0.00077 0.00000 -0.08089 -0.07955 1.89848 D33 1.22651 -0.00016 0.00000 -0.02491 -0.02454 1.20198 D34 -2.40037 -0.00097 0.00000 -0.06721 -0.06812 -2.46848 D35 0.58733 -0.00068 0.00000 0.14540 0.14695 0.73427 D36 2.67511 -0.00088 0.00000 0.16933 0.16938 2.84448 D37 -1.58399 -0.00115 0.00000 0.16245 0.16300 -1.42099 D38 2.85271 0.00123 0.00000 0.15118 0.15276 3.00548 D39 -1.34269 0.00102 0.00000 0.17511 0.17519 -1.16750 D40 0.68140 0.00076 0.00000 0.16823 0.16882 0.85022 D41 -1.29242 0.00384 0.00000 0.13142 0.13314 -1.15928 D42 0.79536 0.00364 0.00000 0.15535 0.15557 0.95093 D43 2.81945 0.00337 0.00000 0.14848 0.14919 2.96864 D44 -0.73328 -0.00376 0.00000 0.03400 0.03426 -0.69901 D45 -2.90355 -0.00201 0.00000 -0.00120 -0.00068 -2.90422 D46 1.34198 -0.00218 0.00000 0.06097 0.06053 1.40251 D47 -2.84050 0.00008 0.00000 0.00046 0.00052 -2.83998 D48 1.27242 0.00183 0.00000 -0.03475 -0.03442 1.23800 D49 -0.76524 0.00166 0.00000 0.02743 0.02679 -0.73845 D50 1.37013 -0.00128 0.00000 0.02470 0.02354 1.39367 D51 -0.80014 0.00047 0.00000 -0.01050 -0.01140 -0.81154 D52 -2.83780 0.00030 0.00000 0.05167 0.04981 -2.78799 D53 0.33019 -0.00180 0.00000 -0.18083 -0.18108 0.14911 D54 -1.73770 -0.00149 0.00000 -0.20667 -0.20598 -1.94369 D55 2.60880 -0.00307 0.00000 -0.24365 -0.24431 2.36449 D56 0.54091 -0.00276 0.00000 -0.26949 -0.26922 0.27169 D57 -1.65293 -0.00305 0.00000 -0.20987 -0.20990 -1.86283 D58 2.56236 -0.00274 0.00000 -0.23571 -0.23481 2.32756 D59 -0.63373 -0.00320 0.00000 -0.07189 -0.07144 -0.70517 D60 2.62637 -0.00060 0.00000 0.01554 0.01659 2.64295 D61 1.23085 -0.00516 0.00000 -0.00976 -0.00861 1.22224 D62 1.56206 -0.00156 0.00000 -0.03937 -0.03988 1.52218 D63 -1.46103 0.00104 0.00000 0.04806 0.04815 -1.41288 D64 -2.85655 -0.00351 0.00000 0.02276 0.02295 -2.83360 D65 -2.71809 0.00077 0.00000 -0.06498 -0.06549 -2.78357 D66 0.54201 0.00337 0.00000 0.02246 0.02254 0.56455 D67 -0.85351 -0.00118 0.00000 -0.00284 -0.00266 -0.85617 D68 -0.99207 0.00274 0.00000 -0.01832 -0.01758 -1.00965 D69 0.94034 0.00311 0.00000 -0.00496 -0.00592 0.93442 D70 3.09068 0.00191 0.00000 0.00255 0.00140 3.09207 D71 2.73943 -0.00215 0.00000 -0.03290 -0.03666 2.70277 D72 0.70230 -0.00062 0.00000 0.02223 0.02178 0.72408 D73 -1.31333 -0.00488 0.00000 -0.00787 -0.00651 -1.31984 D74 -2.29210 0.00311 0.00000 0.07530 0.07570 -2.21640 D75 1.85331 0.00178 0.00000 0.05826 0.05848 1.91179 D76 -0.24402 0.00032 0.00000 0.04477 0.04533 -0.19869 D77 1.65124 0.00198 0.00000 -0.02063 -0.02059 1.63065 D78 -2.30959 -0.00074 0.00000 -0.04411 -0.04387 -2.35345 D79 -0.30761 0.00087 0.00000 -0.03508 -0.03488 -0.34249 Item Value Threshold Converged? Maximum Force 0.018270 0.000450 NO RMS Force 0.003276 0.000300 NO Maximum Displacement 0.426283 0.001800 NO RMS Displacement 0.089581 0.001200 NO Predicted change in Energy=-1.475583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499518 1.051696 -0.409177 2 6 0 2.041440 1.270989 -1.810632 3 6 0 2.708990 -1.252627 -1.268392 4 6 0 3.024036 -0.269463 -0.105919 5 1 0 2.571032 1.859179 0.291888 6 1 0 1.861584 2.346943 -2.001623 7 1 0 2.894727 -2.312430 -1.025731 8 1 0 3.090969 -0.666130 0.905075 9 6 0 0.867131 0.340123 -2.098086 10 1 0 0.413037 0.491605 -3.088424 11 1 0 0.090019 0.600447 -1.344664 12 6 0 1.303467 -1.129483 -1.897115 13 1 0 1.325098 -1.646027 -2.876847 14 1 0 0.556693 -1.664926 -1.282848 15 6 0 3.642119 -0.673846 -2.393253 16 6 0 3.429015 0.832447 -2.134418 17 6 0 5.525179 -0.705220 -0.928015 18 1 0 3.481963 -1.019209 -3.432205 19 1 0 4.254658 1.477663 -2.400460 20 1 0 6.458638 -0.161770 -1.116269 21 1 0 5.633814 -1.624265 -0.339653 22 8 0 4.997892 -1.100695 -2.238389 23 8 0 4.547049 0.169541 -0.467945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490637 0.000000 3 C 2.468204 2.666137 0.000000 4 C 1.453459 2.498906 1.554737 0.000000 5 H 1.071744 2.246558 3.483797 2.212369 0.000000 6 H 2.149537 1.107475 3.769964 3.433739 2.449780 7 H 3.442916 3.766306 1.102980 2.244213 4.386710 8 H 2.242320 3.497000 2.283385 1.088088 2.650192 9 C 2.454269 1.525825 2.572487 2.998760 3.304963 10 H 3.441725 2.211762 3.409731 4.036320 4.237182 11 H 2.623823 2.115371 3.209160 3.301467 3.227713 12 C 2.898627 2.512837 1.544653 2.628378 3.915425 13 H 3.840100 3.187310 2.158020 3.529782 4.886686 14 H 3.452232 3.332061 2.191479 3.069244 4.353925 15 C 2.866983 2.585344 1.571952 2.403633 3.843622 16 C 1.971925 1.490812 2.369804 2.343719 2.770789 17 C 3.537028 4.101323 2.889019 2.668604 4.097718 18 H 3.793750 3.154300 2.309558 3.440348 4.794140 19 H 2.688340 2.299771 3.335439 3.135570 3.198264 20 H 4.200846 4.695378 3.908064 3.581745 4.602241 21 H 4.121821 4.842667 3.091159 2.949757 4.681225 22 O 3.771030 3.814245 2.490592 3.022330 4.588333 23 O 2.230254 3.048618 2.457995 1.625840 2.708665 6 7 8 9 10 6 H 0.000000 7 H 4.871294 0.000000 8 H 4.363357 2.544961 0.000000 9 C 2.241777 3.506726 3.870010 0.000000 10 H 2.592625 4.275056 4.945676 1.099963 0.000000 11 H 2.572991 4.056225 3.958692 1.113246 1.776763 12 C 3.522492 2.165821 3.355909 1.546131 2.200003 13 H 4.122819 2.516835 4.287358 2.181970 2.333686 14 H 4.279540 2.439625 3.493874 2.186597 2.816269 15 C 3.528292 2.261343 3.344069 2.969144 3.502644 16 C 2.183615 3.377114 3.405661 2.609014 3.181576 17 C 4.887767 3.084145 3.047479 4.915203 5.677478 18 H 4.000396 2.794348 4.369158 3.234965 3.437884 19 H 2.577115 4.254891 4.108112 3.586191 4.025377 20 H 5.311346 4.163532 3.959975 5.699194 6.392620 21 H 5.723841 2.906350 2.988885 5.447217 6.268107 22 O 4.666764 2.713327 3.702238 4.377079 4.927360 23 O 3.782191 3.033393 2.168801 4.028431 4.905170 11 12 13 14 15 11 H 0.000000 12 C 2.184105 0.000000 13 H 2.986578 1.107773 0.000000 14 H 2.313768 1.105303 1.769643 0.000000 15 C 3.916731 2.433732 2.558825 3.425652 0.000000 16 C 3.438957 2.902316 3.334741 3.900291 1.543155 17 C 5.605295 4.352242 4.724801 5.072750 2.386173 18 H 4.299580 2.667303 2.313739 3.686989 1.106501 19 H 4.385024 3.969899 4.308910 4.979947 2.237018 20 H 6.418134 5.303015 5.626356 6.092633 3.134595 21 H 6.057479 4.628434 5.000286 5.164148 3.014534 22 O 5.270658 3.710265 3.767550 4.577735 1.429790 23 O 4.562831 3.775025 4.413623 4.466797 2.288452 16 17 18 19 20 16 C 0.000000 17 C 2.865961 0.000000 18 H 2.261787 3.247197 0.000000 19 H 1.081096 2.923576 2.809969 0.000000 20 H 3.347194 1.096413 3.867732 3.032229 0.000000 21 H 3.757360 1.096638 3.815814 3.971266 1.849962 22 O 2.491830 1.466803 1.931289 2.688232 2.067489 23 O 2.113427 1.390544 3.366656 2.351870 2.045547 21 22 23 21 H 0.000000 22 O 2.069715 0.000000 23 O 2.101252 2.225136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762548 -1.495677 0.367496 2 6 0 1.450231 -0.847711 -0.785427 3 6 0 0.170825 0.858446 0.814710 4 6 0 -0.078881 -0.632184 1.179235 5 1 0 0.773814 -2.558657 0.503816 6 1 0 1.888972 -1.608815 -1.459763 7 1 0 -0.277279 1.576877 1.521551 8 1 0 -0.373503 -0.874583 2.198242 9 6 0 2.417633 0.206280 -0.254974 10 1 0 3.028639 0.681139 -1.036703 11 1 0 3.119234 -0.343084 0.412312 12 6 0 1.642799 1.258521 0.571429 13 1 0 1.645284 2.226578 0.032893 14 1 0 2.158427 1.439066 1.532275 15 6 0 -0.443228 0.905898 -0.631568 16 6 0 0.059661 -0.456356 -1.153769 17 6 0 -2.473316 -0.086526 0.135022 18 1 0 -0.219080 1.785462 -1.264394 19 1 0 -0.556727 -0.929498 -1.905415 20 1 0 -3.227223 -0.530707 -0.525622 21 1 0 -2.864455 0.332044 1.070129 22 8 0 -1.867830 1.024945 -0.606280 23 8 0 -1.400387 -0.957442 0.289750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2604778 1.1634795 1.0412792 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.9709647274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002266 0.002211 -0.003436 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.353545404408E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 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 0.032589682 -0.003516427 -0.007483662 2 6 -0.004210040 0.006383790 -0.006073616 3 6 -0.000245396 -0.002815150 -0.011271305 4 6 0.015825108 -0.011472225 -0.003970269 5 1 0.002256868 0.000378355 -0.000708924 6 1 -0.006294396 -0.001181165 -0.005677599 7 1 0.005051559 0.001763760 0.001552500 8 1 -0.001541288 0.001227418 -0.000915104 9 6 -0.000540528 -0.003320559 0.000165427 10 1 0.002438170 0.000523177 -0.000642397 11 1 -0.002689993 -0.001528247 -0.002932087 12 6 -0.006330403 0.000299433 0.005435040 13 1 -0.002292982 -0.001272155 0.000362854 14 1 0.000673858 0.000763466 0.000358386 15 6 0.000815600 -0.000165561 0.001915659 16 6 -0.007229672 0.007527239 -0.006177167 17 6 -0.008977283 -0.007990981 0.004682202 18 1 -0.007121061 0.002413930 0.000106369 19 1 -0.004499531 0.004075029 0.003182531 20 1 -0.001112881 0.001980035 0.001000297 21 1 0.000405684 0.000030022 -0.000191547 22 8 -0.000403080 -0.000744661 -0.002929905 23 8 -0.006567995 0.006641478 0.030212319 ------------------------------------------------------------------- Cartesian Forces: Max 0.032589682 RMS 0.007044857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023577708 RMS 0.007057632 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09518 -0.00152 0.00865 0.01143 0.01612 Eigenvalues --- 0.01935 0.02156 0.02804 0.02902 0.03255 Eigenvalues --- 0.03389 0.03606 0.03806 0.03860 0.04285 Eigenvalues --- 0.04415 0.04641 0.04885 0.05327 0.05716 Eigenvalues --- 0.05807 0.06657 0.07055 0.07478 0.07877 Eigenvalues --- 0.08028 0.08140 0.08564 0.08957 0.09003 Eigenvalues --- 0.09408 0.09546 0.11616 0.11882 0.13864 Eigenvalues --- 0.16319 0.16554 0.20177 0.21751 0.22509 Eigenvalues --- 0.22774 0.23774 0.24428 0.24846 0.25126 Eigenvalues --- 0.25263 0.25330 0.25751 0.26317 0.26777 Eigenvalues --- 0.27285 0.27803 0.28473 0.29905 0.30220 Eigenvalues --- 0.30937 0.31502 0.32846 0.34568 0.38915 Eigenvalues --- 0.42364 0.49053 0.67352 Eigenvectors required to have negative eigenvalues: R21 A6 D44 D45 D47 1 -0.47186 0.18789 0.16445 0.15455 0.14823 A39 D23 D8 D10 A12 1 0.14626 0.14608 -0.14514 -0.14473 0.14322 RFO step: Lambda0=1.571678418D-02 Lambda=-2.20493696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.05956952 RMS(Int)= 0.00213970 Iteration 2 RMS(Cart)= 0.00260995 RMS(Int)= 0.00093428 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00093428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81690 0.00476 0.00000 0.02598 0.02640 2.84330 R2 2.74664 0.00006 0.00000 -0.01727 -0.01668 2.72996 R3 2.02530 -0.00003 0.00000 -0.00421 -0.00421 2.02109 R4 2.09283 0.00085 0.00000 -0.00025 -0.00025 2.09258 R5 2.88339 0.00611 0.00000 0.01597 0.01622 2.89962 R6 2.81723 -0.02027 0.00000 0.00039 0.00061 2.81783 R7 2.93803 -0.00695 0.00000 -0.01367 -0.01360 2.92443 R8 2.08433 -0.00050 0.00000 0.00260 0.00260 2.08693 R9 2.91897 0.00734 0.00000 -0.01101 -0.01121 2.90777 R10 2.97056 -0.02299 0.00000 -0.00634 -0.00720 2.96336 R11 2.05619 -0.00139 0.00000 -0.00296 -0.00296 2.05323 R12 2.07863 -0.00036 0.00000 0.00194 0.00194 2.08057 R13 2.10373 -0.00046 0.00000 -0.00728 -0.00728 2.09644 R14 2.92176 0.00548 0.00000 0.01074 0.01079 2.93255 R15 2.09339 0.00023 0.00000 -0.00172 -0.00172 2.09167 R16 2.08872 -0.00063 0.00000 -0.00143 -0.00143 2.08729 R17 2.91614 -0.00068 0.00000 -0.00736 -0.00738 2.90876 R18 2.09098 0.00018 0.00000 -0.00353 -0.00353 2.08745 R19 2.70191 -0.00445 0.00000 0.00290 0.00326 2.70517 R20 2.04298 -0.00179 0.00000 -0.00268 -0.00268 2.04030 R21 3.99380 0.01004 0.00000 -0.17483 -0.17495 3.81884 R22 2.07192 -0.00014 0.00000 -0.00079 -0.00079 2.07114 R23 2.07235 -0.00009 0.00000 -0.00727 -0.00727 2.06508 R24 2.77186 0.01479 0.00000 0.01896 0.01878 2.79063 R25 2.62775 0.00708 0.00000 0.04429 0.04378 2.67153 A1 2.02727 0.00265 0.00000 -0.01692 -0.01670 2.01057 A2 2.12312 -0.00130 0.00000 -0.00117 -0.00141 2.12171 A3 2.12267 -0.00060 0.00000 0.02088 0.02071 2.14338 A4 1.93368 0.00469 0.00000 0.05059 0.05048 1.98416 A5 1.90062 0.01110 0.00000 0.00623 0.00573 1.90635 A6 1.44536 -0.02358 0.00000 0.00027 0.00052 1.44588 A7 2.02109 -0.00529 0.00000 -0.06257 -0.06196 1.95913 A8 1.98176 0.00225 0.00000 0.02692 0.02546 2.00722 A9 2.08972 0.00758 0.00000 0.00844 0.00854 2.09827 A10 1.99215 -0.00282 0.00000 -0.03436 -0.03447 1.95768 A11 2.02451 0.01186 0.00000 -0.01768 -0.01833 2.00618 A12 1.75373 -0.01938 0.00000 -0.00722 -0.00685 1.74689 A13 1.89587 -0.00059 0.00000 0.04756 0.04824 1.94411 A14 1.99462 0.00376 0.00000 -0.02428 -0.02627 1.96836 A15 1.79212 0.00756 0.00000 0.03630 0.03614 1.82826 A16 1.92376 -0.00220 0.00000 0.01867 0.01749 1.94125 A17 2.15009 -0.00108 0.00000 0.00732 0.00612 2.15621 A18 2.06764 0.00220 0.00000 0.01729 0.01608 2.08372 A19 1.98594 -0.00008 0.00000 -0.03565 -0.03539 1.95055 A20 1.84116 0.00227 0.00000 0.01533 0.01560 1.85676 A21 1.91579 -0.00218 0.00000 0.02062 0.01924 1.93503 A22 1.86393 -0.00084 0.00000 0.01484 0.01491 1.87883 A23 1.94382 0.00173 0.00000 -0.01586 -0.01470 1.92912 A24 1.90848 -0.00088 0.00000 0.00343 0.00251 1.91099 A25 1.96652 -0.00178 0.00000 -0.02235 -0.02373 1.94279 A26 1.88078 0.00002 0.00000 0.01214 0.01266 1.89344 A27 1.92831 0.00037 0.00000 -0.00260 -0.00200 1.92632 A28 1.91109 -0.00060 0.00000 0.00959 0.01056 1.92165 A29 1.85336 0.00006 0.00000 0.00464 0.00424 1.85760 A30 1.72885 0.00620 0.00000 0.03482 0.03565 1.76450 A31 2.06128 0.00383 0.00000 -0.03424 -0.03436 2.02692 A32 1.95568 -0.01504 0.00000 -0.02878 -0.02835 1.92734 A33 2.02881 -0.00823 0.00000 -0.02368 -0.02421 2.00460 A34 1.98689 0.00172 0.00000 -0.03049 -0.03045 1.95643 A35 1.71709 0.00993 0.00000 0.07282 0.07307 1.79015 A36 2.03991 -0.00040 0.00000 -0.04244 -0.04374 1.99618 A37 2.20026 -0.00091 0.00000 -0.02894 -0.02977 2.17048 A38 1.99697 -0.01893 0.00000 -0.03678 -0.03550 1.96148 A39 2.02174 0.00159 0.00000 0.04639 0.04041 2.06215 A40 1.32125 0.00696 0.00000 0.07757 0.07798 1.39922 A41 1.54802 0.01187 0.00000 0.08689 0.08562 1.63365 A42 2.00774 0.00073 0.00000 0.00451 0.00439 2.01213 A43 1.86116 -0.00420 0.00000 -0.01421 -0.01355 1.84761 A44 1.92183 -0.00608 0.00000 -0.02151 -0.02053 1.90130 A45 1.86393 -0.00114 0.00000 0.00917 0.00927 1.87320 A46 2.00355 -0.00117 0.00000 -0.00534 -0.00598 1.99757 A47 1.78474 0.01342 0.00000 0.03154 0.03012 1.81486 A48 1.93600 -0.00962 0.00000 -0.01270 -0.01336 1.92264 A49 1.88447 -0.01409 0.00000 -0.03120 -0.03177 1.85269 A50 3.89483 -0.00141 0.00000 -0.02494 -0.02573 3.86910 A51 2.15526 0.00157 0.00000 -0.01733 -0.01803 2.13722 D1 -2.93449 -0.00438 0.00000 -0.06987 -0.06976 -3.00426 D2 1.10653 -0.00938 0.00000 -0.03061 -0.03053 1.07600 D3 -0.97085 -0.01033 0.00000 -0.03991 -0.04003 -1.01088 D4 0.05695 0.00110 0.00000 -0.04758 -0.04765 0.00930 D5 -2.18521 -0.00390 0.00000 -0.00832 -0.00842 -2.19362 D6 2.02060 -0.00485 0.00000 -0.01762 -0.01792 2.00269 D7 -0.20541 0.00296 0.00000 0.02155 0.02131 -0.18410 D8 -2.78837 0.00423 0.00000 -0.06176 -0.06186 -2.85023 D9 3.08629 -0.00246 0.00000 0.00132 0.00101 3.08729 D10 0.50332 -0.00119 0.00000 -0.08199 -0.08216 0.42116 D11 3.06161 0.01106 0.00000 0.08732 0.08744 -3.13413 D12 1.02424 0.01069 0.00000 0.07855 0.07871 1.10294 D13 -1.03009 0.01156 0.00000 0.05571 0.05667 -0.97342 D14 0.86935 -0.00054 0.00000 0.06180 0.06251 0.93186 D15 -1.16802 -0.00091 0.00000 0.05303 0.05377 -1.11425 D16 3.06083 -0.00004 0.00000 0.03020 0.03174 3.09257 D17 -1.60753 -0.00814 0.00000 0.09440 0.09466 -1.51286 D18 2.63828 -0.00851 0.00000 0.08563 0.08593 2.72421 D19 0.58395 -0.00764 0.00000 0.06279 0.06389 0.64784 D20 1.60269 0.00573 0.00000 -0.00107 -0.00141 1.60128 D21 -1.76926 0.00744 0.00000 -0.12868 -0.12733 -1.89659 D22 0.10592 0.00655 0.00000 -0.05870 -0.05931 0.04661 D23 -2.76775 0.00105 0.00000 0.05481 0.05526 -2.71249 D24 0.14349 0.00276 0.00000 -0.07280 -0.07067 0.07282 D25 2.01867 0.00187 0.00000 -0.00282 -0.00265 2.01603 D26 -0.27691 0.00574 0.00000 -0.00882 -0.00879 -0.28570 D27 2.63433 0.00744 0.00000 -0.13644 -0.13471 2.49962 D28 -1.77367 0.00656 0.00000 -0.06645 -0.06669 -1.84037 D29 -2.93851 -0.00330 0.00000 -0.08140 -0.08191 -3.02042 D30 -0.32579 -0.00560 0.00000 -0.00619 -0.00628 -0.33206 D31 -0.71425 0.00427 0.00000 -0.06166 -0.06173 -0.77598 D32 1.89848 0.00197 0.00000 0.01355 0.01390 1.91238 D33 1.20198 0.00622 0.00000 -0.02989 -0.03030 1.17168 D34 -2.46848 0.00392 0.00000 0.04533 0.04534 -2.42314 D35 0.73427 -0.00391 0.00000 0.09176 0.09101 0.82528 D36 2.84448 -0.00575 0.00000 0.09804 0.09779 2.94228 D37 -1.42099 -0.00547 0.00000 0.10909 0.10904 -1.31194 D38 3.00548 0.00171 0.00000 0.07240 0.07100 3.07647 D39 -1.16750 -0.00013 0.00000 0.07869 0.07778 -1.08972 D40 0.85022 0.00015 0.00000 0.08973 0.08903 0.93925 D41 -1.15928 0.00980 0.00000 0.08598 0.08564 -1.07364 D42 0.95093 0.00796 0.00000 0.09227 0.09243 1.04335 D43 2.96864 0.00824 0.00000 0.10331 0.10368 3.07232 D44 -0.69901 -0.01354 0.00000 0.01946 0.01947 -0.67954 D45 -2.90422 -0.01012 0.00000 0.04280 0.04329 -2.86094 D46 1.40251 -0.01442 0.00000 -0.00842 -0.00820 1.39431 D47 -2.83998 0.00063 0.00000 0.07811 0.07713 -2.76285 D48 1.23800 0.00405 0.00000 0.10144 0.10095 1.33895 D49 -0.73845 -0.00024 0.00000 0.05023 0.04946 -0.68899 D50 1.39367 -0.00522 0.00000 0.01016 0.00948 1.40315 D51 -0.81154 -0.00180 0.00000 0.03349 0.03330 -0.77824 D52 -2.78799 -0.00610 0.00000 -0.01773 -0.01819 -2.80618 D53 0.14911 -0.00238 0.00000 -0.08728 -0.08719 0.06193 D54 -1.94369 -0.00084 0.00000 -0.09468 -0.09483 -2.03852 D55 2.36449 -0.00286 0.00000 -0.12999 -0.12963 2.23485 D56 0.27169 -0.00132 0.00000 -0.13739 -0.13728 0.13441 D57 -1.86283 -0.00340 0.00000 -0.11912 -0.11862 -1.98145 D58 2.32756 -0.00185 0.00000 -0.12652 -0.12627 2.20129 D59 -0.70517 -0.00209 0.00000 -0.00219 -0.00283 -0.70800 D60 2.64295 -0.00332 0.00000 0.12094 0.12331 2.76626 D61 1.22224 -0.02023 0.00000 -0.00542 -0.00634 1.21589 D62 1.52218 0.00256 0.00000 -0.03305 -0.03381 1.48837 D63 -1.41288 0.00133 0.00000 0.09008 0.09233 -1.32056 D64 -2.83360 -0.01558 0.00000 -0.03628 -0.03733 -2.87093 D65 -2.78357 0.01114 0.00000 0.02397 0.02282 -2.76075 D66 0.56455 0.00992 0.00000 0.14710 0.14896 0.71351 D67 -0.85617 -0.00700 0.00000 0.02074 0.01931 -0.83686 D68 -1.00965 0.00266 0.00000 -0.10043 -0.10064 -1.11029 D69 0.93442 0.00194 0.00000 -0.09364 -0.09179 0.84264 D70 3.09207 -0.00080 0.00000 -0.09041 -0.08994 3.00214 D71 2.70277 -0.00192 0.00000 -0.01511 -0.01626 2.68651 D72 0.72408 -0.00570 0.00000 -0.00119 0.00012 0.72421 D73 -1.31984 -0.00273 0.00000 -0.01162 -0.01479 -1.33463 D74 -2.21640 -0.00001 0.00000 0.05465 0.05550 -2.16090 D75 1.91179 0.00211 0.00000 0.05214 0.05279 1.96458 D76 -0.19869 -0.00254 0.00000 0.03900 0.04029 -0.15840 D77 1.63065 0.00475 0.00000 -0.03621 -0.03658 1.59407 D78 -2.35345 -0.00103 0.00000 -0.05495 -0.05452 -2.40797 D79 -0.34249 0.00531 0.00000 -0.02713 -0.02749 -0.36998 Item Value Threshold Converged? Maximum Force 0.023578 0.000450 NO RMS Force 0.007058 0.000300 NO Maximum Displacement 0.246104 0.001800 NO RMS Displacement 0.059162 0.001200 NO Predicted change in Energy=-6.562755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541487 1.000636 -0.376507 2 6 0 2.091403 1.259798 -1.788637 3 6 0 2.686178 -1.285571 -1.300036 4 6 0 3.005920 -0.342206 -0.115677 5 1 0 2.623226 1.791295 0.339063 6 1 0 1.871903 2.324957 -1.997130 7 1 0 2.922754 -2.339272 -1.069062 8 1 0 3.112616 -0.757227 0.882776 9 6 0 0.902336 0.346758 -2.115579 10 1 0 0.543269 0.497261 -3.145433 11 1 0 0.083384 0.640974 -1.427464 12 6 0 1.267611 -1.142774 -1.878782 13 1 0 1.219677 -1.702485 -2.832498 14 1 0 0.528377 -1.610572 -1.204453 15 6 0 3.627957 -0.678252 -2.396978 16 6 0 3.481128 0.827434 -2.112988 17 6 0 5.497900 -0.647293 -0.917303 18 1 0 3.416703 -0.976918 -3.439275 19 1 0 4.259901 1.489666 -2.460360 20 1 0 6.414350 -0.095360 -1.155425 21 1 0 5.632287 -1.518970 -0.272079 22 8 0 4.972207 -1.133095 -2.208970 23 8 0 4.515498 0.265755 -0.470304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504610 0.000000 3 C 2.469936 2.659209 0.000000 4 C 1.444630 2.490293 1.547539 0.000000 5 H 1.069515 2.256642 3.486791 2.214739 0.000000 6 H 2.197405 1.107345 3.766284 3.455376 2.511390 7 H 3.432199 3.763276 1.104357 2.214528 4.374256 8 H 2.236530 3.499674 2.285971 1.086524 2.651432 9 C 2.477649 1.534410 2.551803 2.983177 3.327675 10 H 3.451552 2.195239 3.343058 3.993592 4.259396 11 H 2.697431 2.132025 3.240732 3.350917 3.300705 12 C 2.910978 2.541478 1.538723 2.602146 3.919858 13 H 3.884062 3.259552 2.161686 3.524506 4.922931 14 H 3.399487 3.320143 2.184231 2.988713 4.282935 15 C 2.842777 2.546981 1.568141 2.388345 3.820217 16 C 1.981991 1.491133 2.399505 2.362865 2.770844 17 C 3.427610 4.000056 2.908550 2.635460 3.973527 18 H 3.749303 3.079598 2.281508 3.408505 4.750626 19 H 2.744911 2.281761 3.394833 3.228895 3.256754 20 H 4.099632 4.574416 3.916220 3.572031 4.490610 21 H 3.989031 4.749670 3.129014 2.882193 4.515063 22 O 3.717409 3.768507 2.464820 2.978870 4.534560 23 O 2.108452 2.932979 2.538007 1.665594 2.561843 6 7 8 9 10 6 H 0.000000 7 H 4.870384 0.000000 8 H 4.396941 2.519641 0.000000 9 C 2.206210 3.520234 3.885133 0.000000 10 H 2.534628 4.244901 4.939813 1.100990 0.000000 11 H 2.521729 4.131869 4.058130 1.109391 1.784255 12 C 3.521979 2.196988 3.343485 1.551839 2.195174 13 H 4.164557 2.532919 4.275512 2.194100 2.322572 14 H 4.233413 2.506468 3.429726 2.191149 2.865412 15 C 3.501838 2.240460 3.320933 2.925550 3.384866 16 C 2.201274 3.380767 3.409040 2.623209 3.131448 17 C 4.811253 3.084996 2.990309 4.852135 5.551840 18 H 3.920277 2.778112 4.338302 3.134697 3.242864 19 H 2.571931 4.287707 4.188239 3.563475 3.907370 20 H 5.215384 4.151366 3.936213 5.612456 6.227433 21 H 5.647306 2.941028 2.874488 5.408500 6.182188 22 O 4.649181 2.637140 3.627430 4.331574 4.811498 23 O 3.682405 3.111513 2.201226 3.970949 4.794634 11 12 13 14 15 11 H 0.000000 12 C 2.188113 0.000000 13 H 2.959237 1.106865 0.000000 14 H 2.305908 1.104546 1.771123 0.000000 15 C 3.904396 2.460801 2.653026 3.449454 0.000000 16 C 3.471220 2.972579 3.468767 3.935485 1.539252 17 C 5.588996 4.366381 4.804643 5.070160 2.384760 18 H 4.216156 2.661060 2.391976 3.706531 1.104633 19 H 4.385253 4.027625 4.423944 5.011292 2.259034 20 H 6.379445 5.301815 5.690347 6.078071 3.105672 21 H 6.065525 4.666199 5.104954 5.189182 3.039628 22 O 5.259150 3.719294 3.846359 4.580902 1.431515 23 O 4.549789 3.810057 4.507369 4.467294 2.321842 16 17 18 19 20 16 C 0.000000 17 C 2.769811 0.000000 18 H 2.240284 3.286393 0.000000 19 H 1.079679 2.912088 2.784473 0.000000 20 H 3.220600 1.095998 3.870272 2.976040 0.000000 21 H 3.677233 1.092792 3.903046 3.965338 1.848942 22 O 2.464995 1.476740 1.989380 2.729368 2.065582 23 O 2.020845 1.413711 3.400938 2.350236 2.050715 21 22 23 21 H 0.000000 22 O 2.082343 0.000000 23 O 2.114652 2.277790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666417 -1.480167 0.453095 2 6 0 1.366135 -0.922103 -0.756373 3 6 0 0.221383 0.928276 0.772363 4 6 0 -0.083996 -0.518923 1.227594 5 1 0 0.632807 -2.531809 0.644880 6 1 0 1.817295 -1.696930 -1.406228 7 1 0 -0.247495 1.680126 1.431513 8 1 0 -0.418728 -0.698219 2.245602 9 6 0 2.390614 0.128339 -0.307563 10 1 0 2.923309 0.570709 -1.163556 11 1 0 3.137708 -0.408182 0.312713 12 6 0 1.711439 1.235315 0.541865 13 1 0 1.793092 2.212576 0.028595 14 1 0 2.235302 1.345105 1.508062 15 6 0 -0.407913 0.903078 -0.663749 16 6 0 -0.015929 -0.509103 -1.134270 17 6 0 -2.437682 -0.062099 0.133464 18 1 0 -0.103874 1.719739 -1.342601 19 1 0 -0.589684 -0.958131 -1.931067 20 1 0 -3.182799 -0.486887 -0.548860 21 1 0 -2.834665 0.327974 1.073912 22 8 0 -1.827591 1.071423 -0.590191 23 8 0 -1.375545 -0.982891 0.283751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2280901 1.1872418 1.0569994 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.5284592572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.018238 -0.004157 0.013577 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.257940743057E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9999 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 0.006333736 0.004821873 -0.011278257 2 6 -0.008440760 0.004431558 0.003162576 3 6 0.007972173 -0.000423326 -0.005001410 4 6 0.015052141 0.009294953 0.003811200 5 1 0.001062896 0.000190198 -0.000068633 6 1 -0.001516413 -0.001056002 -0.001444130 7 1 0.000935841 0.000314905 -0.000779068 8 1 -0.001675287 0.000429282 -0.001436639 9 6 0.003423691 -0.005484264 -0.002540947 10 1 0.000475925 0.000386177 -0.000020454 11 1 -0.001751925 -0.000910123 -0.002318496 12 6 -0.003285992 0.003998010 0.005596585 13 1 -0.001627267 -0.000337084 0.000697008 14 1 0.000254555 0.000372121 0.000114095 15 6 0.004094165 -0.002398529 0.000234565 16 6 -0.010057348 0.005896253 -0.007586973 17 6 -0.004680992 0.006863870 0.004533372 18 1 -0.000952592 0.000527749 0.000168256 19 1 -0.001594472 0.002072846 0.005223399 20 1 0.000604312 -0.000386656 0.000245693 21 1 -0.000751837 -0.000182763 -0.000803478 22 8 -0.003020011 0.003179578 0.002881380 23 8 -0.000854538 -0.031600626 0.006610356 ------------------------------------------------------------------- Cartesian Forces: Max 0.031600626 RMS 0.005715234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017571584 RMS 0.004385540 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08385 -0.00542 0.00872 0.01154 0.01651 Eigenvalues --- 0.01963 0.02227 0.02831 0.02918 0.03276 Eigenvalues --- 0.03409 0.03619 0.03895 0.03945 0.04331 Eigenvalues --- 0.04440 0.04653 0.04966 0.05419 0.05730 Eigenvalues --- 0.05878 0.06696 0.07219 0.07570 0.07917 Eigenvalues --- 0.08173 0.08381 0.08595 0.09044 0.09059 Eigenvalues --- 0.09468 0.09605 0.11675 0.11927 0.13832 Eigenvalues --- 0.16377 0.18776 0.20222 0.21677 0.22519 Eigenvalues --- 0.22797 0.23810 0.24559 0.24863 0.25131 Eigenvalues --- 0.25250 0.25331 0.25849 0.26779 0.27056 Eigenvalues --- 0.27421 0.27812 0.28420 0.29991 0.30444 Eigenvalues --- 0.31010 0.31483 0.33031 0.34678 0.38991 Eigenvalues --- 0.42404 0.49110 0.67532 Eigenvectors required to have negative eigenvalues: R21 A6 D44 D45 D11 1 0.45521 -0.18846 -0.17121 -0.16100 0.15693 D23 A12 D13 D12 D47 1 -0.15462 -0.15081 0.14825 0.14701 -0.14652 RFO step: Lambda0=7.337364869D-03 Lambda=-1.34385983D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07414811 RMS(Int)= 0.00379172 Iteration 2 RMS(Cart)= 0.00449008 RMS(Int)= 0.00148629 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00148626 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 -0.00838 0.00000 -0.02215 -0.02099 2.82231 R2 2.72996 -0.00300 0.00000 -0.01744 -0.01716 2.71280 R3 2.02109 0.00018 0.00000 0.00038 0.00038 2.02147 R4 2.09258 -0.00044 0.00000 0.00007 0.00007 2.09265 R5 2.89962 0.00081 0.00000 0.00939 0.00927 2.90888 R6 2.81783 -0.00527 0.00000 0.02308 0.02323 2.84106 R7 2.92443 0.00600 0.00000 0.03149 0.03042 2.95484 R8 2.08693 -0.00026 0.00000 0.00113 0.00113 2.08807 R9 2.90777 0.00511 0.00000 -0.01032 -0.01013 2.89764 R10 2.96336 -0.01176 0.00000 0.00453 0.00294 2.96630 R11 2.05323 -0.00165 0.00000 -0.00867 -0.00867 2.04456 R12 2.08057 -0.00008 0.00000 0.00129 0.00129 2.08186 R13 2.09644 -0.00039 0.00000 -0.00337 -0.00337 2.09307 R14 2.93255 0.00055 0.00000 -0.01230 -0.01199 2.92056 R15 2.09167 -0.00036 0.00000 -0.00055 -0.00055 2.09113 R16 2.08729 -0.00026 0.00000 -0.00046 -0.00046 2.08683 R17 2.90876 -0.00282 0.00000 0.01912 0.01818 2.92694 R18 2.08745 -0.00012 0.00000 -0.00448 -0.00448 2.08297 R19 2.70517 -0.00396 0.00000 -0.01713 -0.01782 2.68735 R20 2.04030 -0.00156 0.00000 -0.00984 -0.00984 2.03046 R21 3.81884 0.01244 0.00000 -0.14278 -0.14220 3.67664 R22 2.07114 0.00026 0.00000 -0.00064 -0.00064 2.07050 R23 2.06508 -0.00042 0.00000 0.00175 0.00175 2.06683 R24 2.79063 -0.00262 0.00000 -0.01068 -0.00999 2.78064 R25 2.67153 -0.01053 0.00000 -0.04847 -0.04736 2.62417 A1 2.01057 0.00349 0.00000 -0.02040 -0.02011 1.99045 A2 2.12171 -0.00129 0.00000 0.01381 0.01350 2.13520 A3 2.14338 -0.00218 0.00000 0.01006 0.00967 2.15306 A4 1.98416 -0.00304 0.00000 0.01812 0.01751 2.00167 A5 1.90635 0.00922 0.00000 0.02732 0.02694 1.93329 A6 1.44588 -0.01093 0.00000 0.02511 0.02555 1.47143 A7 1.95913 -0.00013 0.00000 -0.05082 -0.04966 1.90947 A8 2.00722 0.00386 0.00000 0.02120 0.02005 2.02727 A9 2.09827 -0.00112 0.00000 -0.01200 -0.01388 2.08439 A10 1.95768 0.00078 0.00000 -0.02786 -0.02725 1.93043 A11 2.00618 0.00282 0.00000 -0.03964 -0.04102 1.96516 A12 1.74689 -0.00604 0.00000 0.04980 0.05116 1.79805 A13 1.94411 -0.00038 0.00000 0.03711 0.03794 1.98205 A14 1.96836 -0.00076 0.00000 -0.03831 -0.03760 1.93075 A15 1.82826 0.00317 0.00000 0.01994 0.01830 1.84656 A16 1.94125 -0.00294 0.00000 0.00054 -0.00141 1.93984 A17 2.15621 -0.00053 0.00000 0.01319 0.01365 2.16986 A18 2.08372 0.00215 0.00000 0.00669 0.00711 2.09083 A19 1.95055 0.00249 0.00000 -0.01366 -0.01268 1.93788 A20 1.85676 0.00034 0.00000 0.01921 0.02086 1.87762 A21 1.93503 -0.00320 0.00000 -0.00039 -0.00499 1.93004 A22 1.87883 -0.00116 0.00000 -0.01065 -0.01118 1.86765 A23 1.92912 0.00225 0.00000 0.01206 0.01445 1.94358 A24 1.91099 -0.00080 0.00000 -0.00676 -0.00646 1.90453 A25 1.94279 0.00126 0.00000 -0.01286 -0.01600 1.92678 A26 1.89344 -0.00189 0.00000 0.01222 0.01347 1.90691 A27 1.92632 -0.00053 0.00000 -0.00176 -0.00040 1.92591 A28 1.92165 0.00021 0.00000 0.00062 0.00147 1.92311 A29 1.85760 0.00119 0.00000 0.00002 -0.00090 1.85669 A30 1.76450 -0.00463 0.00000 -0.02920 -0.03023 1.73427 A31 2.02692 0.00735 0.00000 0.01575 0.01409 2.04101 A32 1.92734 -0.00780 0.00000 -0.03085 -0.02951 1.89782 A33 2.00460 -0.00247 0.00000 -0.00798 -0.00719 1.99741 A34 1.95643 0.00742 0.00000 0.02503 0.02416 1.98060 A35 1.79015 0.00028 0.00000 0.02671 0.02743 1.81758 A36 1.99618 0.00641 0.00000 -0.03626 -0.03763 1.95855 A37 2.17048 -0.00502 0.00000 -0.03624 -0.03853 2.13195 A38 1.96148 -0.00190 0.00000 0.04119 0.04098 2.00245 A39 2.06215 -0.00083 0.00000 0.03526 0.03225 2.09440 A40 1.39922 -0.00981 0.00000 -0.03680 -0.03623 1.36299 A41 1.63365 0.00937 0.00000 0.09867 0.09756 1.73121 A42 2.01213 0.00000 0.00000 -0.00397 -0.00408 2.00805 A43 1.84761 0.00173 0.00000 0.01609 0.01753 1.86514 A44 1.90130 0.00220 0.00000 0.03845 0.03668 1.93798 A45 1.87320 -0.00138 0.00000 -0.00765 -0.00864 1.86456 A46 1.99757 -0.00076 0.00000 -0.00656 -0.00476 1.99281 A47 1.81486 -0.00193 0.00000 -0.04044 -0.04173 1.77314 A48 1.92264 -0.00166 0.00000 -0.00932 -0.01350 1.90914 A49 1.85269 0.00414 0.00000 0.04756 0.04273 1.89543 A50 3.86910 0.00073 0.00000 -0.01461 -0.01641 3.85270 A51 2.13722 0.00014 0.00000 -0.00687 -0.00707 2.13016 D1 -3.00426 0.00239 0.00000 -0.02309 -0.02232 -3.02658 D2 1.07600 -0.00251 0.00000 0.00886 0.00889 1.08489 D3 -1.01088 0.00179 0.00000 0.01184 0.01259 -0.99828 D4 0.00930 0.00247 0.00000 0.00690 0.00736 0.01666 D5 -2.19362 -0.00244 0.00000 0.03884 0.03857 -2.15506 D6 2.00269 0.00186 0.00000 0.04182 0.04227 2.04496 D7 -0.18410 0.00071 0.00000 -0.01103 -0.01098 -0.19508 D8 -2.85023 0.00305 0.00000 -0.05679 -0.05696 -2.90719 D9 3.08729 0.00055 0.00000 -0.04169 -0.04128 3.04601 D10 0.42116 0.00289 0.00000 -0.08745 -0.08726 0.33390 D11 -3.13413 0.00405 0.00000 0.06767 0.06835 -3.06578 D12 1.10294 0.00391 0.00000 0.07627 0.07626 1.17920 D13 -0.97342 0.00642 0.00000 0.07312 0.07429 -0.89914 D14 0.93186 0.00099 0.00000 0.06058 0.06224 0.99410 D15 -1.11425 0.00085 0.00000 0.06919 0.07015 -1.04410 D16 3.09257 0.00336 0.00000 0.06604 0.06817 -3.12245 D17 -1.51286 -0.00415 0.00000 0.11011 0.11013 -1.40273 D18 2.72421 -0.00429 0.00000 0.11871 0.11804 2.84225 D19 0.64784 -0.00178 0.00000 0.11556 0.11607 0.76391 D20 1.60128 0.00784 0.00000 0.06080 0.05998 1.66126 D21 -1.89659 0.00968 0.00000 -0.04953 -0.04690 -1.94349 D22 0.04661 0.01757 0.00000 0.10014 0.10111 0.14773 D23 -2.71249 -0.00025 0.00000 0.09349 0.09332 -2.61916 D24 0.07282 0.00159 0.00000 -0.01684 -0.01355 0.05927 D25 2.01603 0.00948 0.00000 0.13282 0.13446 2.15049 D26 -0.28570 0.00347 0.00000 0.01550 0.01547 -0.27023 D27 2.49962 0.00531 0.00000 -0.09484 -0.09141 2.40821 D28 -1.84037 0.01320 0.00000 0.05483 0.05661 -1.78376 D29 -3.02042 0.00175 0.00000 -0.04099 -0.04151 -3.06194 D30 -0.33206 -0.00122 0.00000 0.00473 0.00426 -0.32780 D31 -0.77598 0.00444 0.00000 -0.04935 -0.04762 -0.82360 D32 1.91238 0.00147 0.00000 -0.00364 -0.00184 1.91054 D33 1.17168 0.00575 0.00000 -0.01258 -0.01413 1.15755 D34 -2.42314 0.00277 0.00000 0.03314 0.03165 -2.39149 D35 0.82528 -0.00235 0.00000 0.13131 0.13095 0.95624 D36 2.94228 -0.00254 0.00000 0.13206 0.13147 3.07375 D37 -1.31194 -0.00249 0.00000 0.13818 0.13802 -1.17392 D38 3.07647 0.00088 0.00000 0.09107 0.09077 -3.11594 D39 -1.08972 0.00069 0.00000 0.09182 0.09129 -0.99843 D40 0.93925 0.00074 0.00000 0.09794 0.09784 1.03708 D41 -1.07364 0.00174 0.00000 0.07795 0.07859 -0.99505 D42 1.04335 0.00155 0.00000 0.07870 0.07911 1.12246 D43 3.07232 0.00160 0.00000 0.08482 0.08566 -3.12521 D44 -0.67954 -0.00376 0.00000 0.07426 0.07423 -0.60532 D45 -2.86094 -0.00153 0.00000 0.09661 0.09735 -2.76359 D46 1.39431 -0.00103 0.00000 0.07425 0.07452 1.46882 D47 -2.76285 -0.00082 0.00000 0.09476 0.09407 -2.66878 D48 1.33895 0.00140 0.00000 0.11711 0.11718 1.45613 D49 -0.68899 0.00191 0.00000 0.09476 0.09435 -0.59464 D50 1.40315 -0.00199 0.00000 0.05800 0.05761 1.46076 D51 -0.77824 0.00024 0.00000 0.08035 0.08073 -0.69751 D52 -2.80618 0.00074 0.00000 0.05799 0.05790 -2.74828 D53 0.06193 -0.00493 0.00000 -0.15197 -0.15152 -0.08959 D54 -2.03852 -0.00353 0.00000 -0.15934 -0.15894 -2.19745 D55 2.23485 -0.00240 0.00000 -0.16116 -0.16108 2.07378 D56 0.13441 -0.00100 0.00000 -0.16853 -0.16850 -0.03408 D57 -1.98145 -0.00296 0.00000 -0.17111 -0.17012 -2.15158 D58 2.20129 -0.00156 0.00000 -0.17848 -0.17754 2.02375 D59 -0.70800 -0.00364 0.00000 -0.06868 -0.06724 -0.77524 D60 2.76626 -0.00431 0.00000 0.04883 0.05210 2.81837 D61 1.21589 -0.00995 0.00000 -0.03823 -0.03513 1.18076 D62 1.48837 0.00079 0.00000 -0.07451 -0.07484 1.41352 D63 -1.32056 0.00011 0.00000 0.04300 0.04450 -1.27606 D64 -2.87093 -0.00552 0.00000 -0.04406 -0.04274 -2.91366 D65 -2.76075 0.00481 0.00000 -0.02728 -0.02603 -2.78677 D66 0.71351 0.00413 0.00000 0.09022 0.09332 0.80683 D67 -0.83686 -0.00150 0.00000 0.00317 0.00608 -0.83078 D68 -1.11029 0.01031 0.00000 -0.05463 -0.05584 -1.16613 D69 0.84264 0.00428 0.00000 -0.09417 -0.09667 0.74596 D70 3.00214 0.00549 0.00000 -0.07330 -0.07318 2.92896 D71 2.68651 0.00479 0.00000 0.03789 0.03487 2.72138 D72 0.72421 0.00150 0.00000 0.09160 0.09185 0.81606 D73 -1.33463 0.00366 0.00000 0.07110 0.07521 -1.25942 D74 -2.16090 0.00047 0.00000 0.10978 0.10754 -2.05336 D75 1.96458 0.00025 0.00000 0.10960 0.10730 2.07187 D76 -0.15840 0.00281 0.00000 0.14190 0.13715 -0.02125 D77 1.59407 -0.00044 0.00000 -0.13348 -0.13555 1.45852 D78 -2.40797 0.00090 0.00000 -0.11010 -0.11166 -2.51963 D79 -0.36998 -0.00239 0.00000 -0.14838 -0.14968 -0.51966 Item Value Threshold Converged? Maximum Force 0.017572 0.000450 NO RMS Force 0.004386 0.000300 NO Maximum Displacement 0.340439 0.001800 NO RMS Displacement 0.074628 0.001200 NO Predicted change in Energy=-6.898669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486041 1.012662 -0.326965 2 6 0 2.106362 1.257250 -1.750541 3 6 0 2.701130 -1.256912 -1.290262 4 6 0 2.963531 -0.316349 -0.069015 5 1 0 2.488827 1.791411 0.406406 6 1 0 1.845960 2.307539 -1.985867 7 1 0 2.997128 -2.294606 -1.052553 8 1 0 3.085564 -0.739683 0.919154 9 6 0 0.947403 0.336178 -2.172356 10 1 0 0.714962 0.457887 -3.242330 11 1 0 0.047864 0.650330 -1.607617 12 6 0 1.271237 -1.135853 -1.830593 13 1 0 1.166918 -1.769015 -2.732111 14 1 0 0.547589 -1.523785 -1.092128 15 6 0 3.631045 -0.658067 -2.404080 16 6 0 3.522084 0.844096 -2.042647 17 6 0 5.515257 -0.684622 -0.980818 18 1 0 3.374701 -0.895404 -3.449517 19 1 0 4.257112 1.538693 -2.405635 20 1 0 6.399753 -0.095823 -1.248130 21 1 0 5.712625 -1.557440 -0.351965 22 8 0 4.940708 -1.187038 -2.238848 23 8 0 4.494270 0.133092 -0.514683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493502 0.000000 3 C 2.474908 2.624237 0.000000 4 C 1.435550 2.457333 1.563636 0.000000 5 H 1.069715 2.254778 3.495143 2.212244 0.000000 6 H 2.199629 1.107382 3.731018 3.436288 2.530343 7 H 3.424282 3.727779 1.104957 2.209519 4.368348 8 H 2.232253 3.474744 2.301485 1.081934 2.650555 9 C 2.496097 1.539314 2.528159 2.985734 3.338218 10 H 3.455987 2.190984 3.270470 3.965531 4.270615 11 H 2.777780 2.150859 3.283003 3.435532 3.364023 12 C 2.890115 2.535900 1.533365 2.576549 3.880150 13 H 3.906730 3.317276 2.166791 3.525640 4.926902 14 H 3.282778 3.255371 2.179041 2.888155 4.123656 15 C 2.901167 2.533813 1.569697 2.452524 3.899158 16 C 2.011309 1.503426 2.377873 2.356658 2.821858 17 C 3.533334 3.997988 2.888353 2.734651 4.149025 18 H 3.765736 3.021445 2.290583 3.454296 4.782457 19 H 2.781056 2.265852 3.388295 3.251819 3.331407 20 H 4.170662 4.529506 3.876817 3.639583 4.646986 21 H 4.125154 4.783683 3.168567 3.029503 4.709862 22 O 3.810429 3.774455 2.433189 3.061945 4.677633 23 O 2.200423 2.914306 2.397704 1.656436 2.760476 6 7 8 9 10 6 H 0.000000 7 H 4.834874 0.000000 8 H 4.388773 2.512615 0.000000 9 C 2.174499 3.518005 3.909814 0.000000 10 H 2.505807 4.192807 4.936788 1.101675 0.000000 11 H 2.474382 4.204629 4.188595 1.107606 1.776047 12 C 3.494477 2.219630 3.318109 1.545493 2.200557 13 H 4.199556 2.539061 4.251172 2.189373 2.328880 14 H 4.142896 2.568263 3.331875 2.187740 2.928892 15 C 3.486581 2.215115 3.368693 2.871263 3.232887 16 C 2.225821 3.332764 3.386911 2.627506 3.077065 17 C 4.840133 2.989677 3.084855 4.829813 5.427946 18 H 3.839032 2.801029 4.380997 3.006612 2.991410 19 H 2.565342 4.255887 4.197349 3.529113 3.796712 20 H 5.201676 4.055952 4.011922 5.546975 6.049816 21 H 5.706031 2.899682 3.030828 5.441227 6.114931 22 O 4.674777 2.532095 3.689805 4.274471 4.644318 23 O 3.729094 2.902491 2.191364 3.920381 4.672121 11 12 13 14 15 11 H 0.000000 12 C 2.176422 0.000000 13 H 2.893095 1.106576 0.000000 14 H 2.289592 1.104304 1.770099 0.000000 15 C 3.896850 2.475048 2.722817 3.460981 0.000000 16 C 3.506708 3.005242 3.584762 3.918924 1.548870 17 C 5.662806 4.351717 4.811548 5.039277 2.361490 18 H 4.104844 2.665200 2.480358 3.734261 1.102262 19 H 4.375362 4.049608 4.538372 4.986445 2.284232 20 H 6.405659 5.265226 5.690723 6.025880 3.052553 21 H 6.208094 4.700000 5.135495 5.217908 3.058271 22 O 5.264438 3.692467 3.850130 4.552786 1.422087 23 O 4.607881 3.705372 4.427896 4.319140 2.222815 16 17 18 19 20 16 C 0.000000 17 C 2.727123 0.000000 18 H 2.242067 3.274277 0.000000 19 H 1.074473 2.925092 2.791624 0.000000 20 H 3.129805 1.095660 3.825751 2.932980 0.000000 21 H 3.663912 1.093719 3.936878 3.990253 1.847047 22 O 2.485256 1.471451 2.000787 2.815090 2.073905 23 O 1.945596 1.388652 3.305221 2.368049 2.054559 21 22 23 21 H 0.000000 22 O 2.072047 0.000000 23 O 2.090160 2.216934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777451 -1.514571 0.413135 2 6 0 1.376317 -0.860265 -0.788443 3 6 0 0.183034 0.857031 0.796987 4 6 0 -0.012830 -0.633824 1.225875 5 1 0 0.857216 -2.566307 0.591404 6 1 0 1.891710 -1.551804 -1.483021 7 1 0 -0.364261 1.532876 1.478625 8 1 0 -0.348281 -0.865301 2.228108 9 6 0 2.343812 0.262692 -0.373220 10 1 0 2.728892 0.798997 -1.255137 11 1 0 3.213286 -0.211290 0.122915 12 6 0 1.659743 1.229841 0.619363 13 1 0 1.731557 2.270330 0.249585 14 1 0 2.180889 1.208580 1.592730 15 6 0 -0.443747 0.896441 -0.641603 16 6 0 -0.048236 -0.519969 -1.127765 17 6 0 -2.448525 -0.107769 0.099387 18 1 0 -0.118723 1.713912 -1.305742 19 1 0 -0.558703 -0.963370 -1.962816 20 1 0 -3.139014 -0.536590 -0.635330 21 1 0 -2.912368 0.222581 1.033164 22 8 0 -1.848535 1.083010 -0.522888 23 8 0 -1.337004 -0.921792 0.273291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2315708 1.1912212 1.0656147 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2225323110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.022327 -0.004299 -0.014244 Ang= -3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.704450047010E-03 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0000 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 0.015657032 -0.007058537 0.004543606 2 6 -0.006945084 0.006433046 -0.000626990 3 6 -0.001897257 -0.005181926 0.001369951 4 6 0.005399312 -0.005985963 -0.007419478 5 1 0.001277999 0.000140870 -0.000744373 6 1 0.002629771 0.000361836 -0.000116530 7 1 -0.002148840 -0.000581863 -0.001165212 8 1 -0.002265451 -0.000202130 -0.000411906 9 6 0.003178208 -0.003074770 -0.001011761 10 1 0.000767709 -0.000506685 -0.000003416 11 1 -0.000751880 0.000565435 -0.001344029 12 6 -0.002613492 -0.001102908 0.001798844 13 1 -0.001186933 -0.000479568 0.000789050 14 1 0.000015670 -0.000029931 0.000272942 15 6 -0.006022853 0.001863855 0.001627657 16 6 -0.006598342 -0.002352834 -0.016746126 17 6 -0.000441081 -0.010097626 0.004486320 18 1 0.000095612 -0.001105096 0.000438229 19 1 0.002638009 0.001694546 0.006704363 20 1 -0.000526587 0.001162494 0.000557157 21 1 0.000699094 -0.001010656 -0.000312784 22 8 0.004574344 -0.001663585 -0.009820027 23 8 -0.005534961 0.028211997 0.017134511 ------------------------------------------------------------------- Cartesian Forces: Max 0.028211997 RMS 0.005910993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013970878 RMS 0.003910356 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07598 -0.00306 0.00895 0.01170 0.01661 Eigenvalues --- 0.01977 0.02231 0.02835 0.02932 0.03284 Eigenvalues --- 0.03424 0.03628 0.03894 0.04097 0.04344 Eigenvalues --- 0.04462 0.04662 0.04913 0.05399 0.05726 Eigenvalues --- 0.05889 0.06686 0.07248 0.07553 0.07937 Eigenvalues --- 0.08192 0.08563 0.08604 0.09026 0.09068 Eigenvalues --- 0.09451 0.09649 0.11660 0.11950 0.13733 Eigenvalues --- 0.16307 0.19615 0.20205 0.21370 0.22312 Eigenvalues --- 0.22735 0.23816 0.24576 0.24829 0.25124 Eigenvalues --- 0.25157 0.25287 0.25869 0.26772 0.27072 Eigenvalues --- 0.27566 0.27725 0.28382 0.29940 0.30617 Eigenvalues --- 0.31129 0.31418 0.33045 0.34742 0.40041 Eigenvalues --- 0.42601 0.49026 0.67540 Eigenvectors required to have negative eigenvalues: R21 A6 D11 D12 D44 1 -0.45164 0.18516 -0.17552 -0.16473 0.16422 D13 D45 D23 A12 D8 1 -0.16254 0.15005 0.14717 0.14150 -0.14019 RFO step: Lambda0=2.858820186D-03 Lambda=-7.61849336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06410344 RMS(Int)= 0.00249713 Iteration 2 RMS(Cart)= 0.00297536 RMS(Int)= 0.00096464 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00096463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82231 0.00693 0.00000 0.02922 0.03044 2.85275 R2 2.71280 -0.00030 0.00000 -0.03960 -0.03771 2.67508 R3 2.02147 -0.00040 0.00000 -0.00573 -0.00573 2.01574 R4 2.09265 -0.00025 0.00000 -0.00760 -0.00760 2.08505 R5 2.90888 0.00340 0.00000 0.00894 0.00878 2.91766 R6 2.84106 -0.00877 0.00000 0.03093 0.03090 2.87196 R7 2.95484 -0.00630 0.00000 -0.02404 -0.02371 2.93113 R8 2.08807 -0.00028 0.00000 0.00016 0.00016 2.08822 R9 2.89764 0.00092 0.00000 -0.01795 -0.01840 2.87924 R10 2.96630 -0.00313 0.00000 0.01359 0.01280 2.97910 R11 2.04456 -0.00055 0.00000 -0.00475 -0.00475 2.03981 R12 2.08186 -0.00021 0.00000 0.00138 0.00138 2.08324 R13 2.09307 0.00009 0.00000 -0.00126 -0.00126 2.09181 R14 2.92056 0.00294 0.00000 0.01268 0.01173 2.93229 R15 2.09113 -0.00026 0.00000 -0.00624 -0.00624 2.08489 R16 2.08683 0.00018 0.00000 0.00177 0.00177 2.08860 R17 2.92694 0.00299 0.00000 -0.02020 -0.02016 2.90678 R18 2.08297 -0.00020 0.00000 -0.00776 -0.00776 2.07521 R19 2.68735 0.00238 0.00000 0.00986 0.01009 2.69745 R20 2.03046 0.00064 0.00000 0.01362 0.01362 2.04408 R21 3.67664 -0.00108 0.00000 -0.17204 -0.17201 3.50464 R22 2.07050 0.00006 0.00000 -0.00064 -0.00064 2.06985 R23 2.06683 0.00075 0.00000 -0.00624 -0.00624 2.06059 R24 2.78064 0.01397 0.00000 0.04554 0.04489 2.82553 R25 2.62417 0.01300 0.00000 0.04557 0.04500 2.66917 A1 1.99045 -0.00112 0.00000 -0.03050 -0.03037 1.96009 A2 2.13520 0.00028 0.00000 0.00335 0.00259 2.13779 A3 2.15306 0.00111 0.00000 0.03199 0.03131 2.18437 A4 2.00167 0.00372 0.00000 0.03934 0.04021 2.04187 A5 1.93329 0.00153 0.00000 0.00412 0.00350 1.93680 A6 1.47143 -0.00793 0.00000 0.02226 0.02261 1.49405 A7 1.90947 0.00034 0.00000 0.00738 0.00591 1.91538 A8 2.02727 -0.00218 0.00000 -0.04648 -0.04758 1.97969 A9 2.08439 0.00366 0.00000 -0.01492 -0.01521 2.06918 A10 1.93043 -0.00077 0.00000 -0.01399 -0.01274 1.91768 A11 1.96516 0.00505 0.00000 -0.04281 -0.04424 1.92092 A12 1.79805 -0.00929 0.00000 0.02339 0.02369 1.82174 A13 1.98205 -0.00160 0.00000 0.03416 0.03414 2.01618 A14 1.93075 0.00272 0.00000 -0.02640 -0.02725 1.90350 A15 1.84656 0.00343 0.00000 0.02563 0.02656 1.87312 A16 1.93984 0.00261 0.00000 0.03821 0.03565 1.97548 A17 2.16986 -0.00127 0.00000 0.01458 0.01259 2.18245 A18 2.09083 -0.00170 0.00000 -0.00435 -0.00721 2.08362 A19 1.93788 -0.00109 0.00000 -0.01877 -0.01789 1.91999 A20 1.87762 -0.00005 0.00000 0.00438 0.00520 1.88282 A21 1.93004 0.00230 0.00000 0.02457 0.02136 1.95140 A22 1.86765 0.00005 0.00000 -0.00413 -0.00457 1.86308 A23 1.94358 -0.00065 0.00000 -0.00329 -0.00128 1.94230 A24 1.90453 -0.00063 0.00000 -0.00332 -0.00350 1.90102 A25 1.92678 -0.00258 0.00000 -0.04283 -0.04447 1.88232 A26 1.90691 0.00138 0.00000 0.02704 0.02767 1.93458 A27 1.92591 0.00086 0.00000 0.00599 0.00662 1.93253 A28 1.92311 -0.00003 0.00000 0.01869 0.02054 1.94365 A29 1.85669 -0.00101 0.00000 -0.00198 -0.00273 1.85396 A30 1.73427 0.00511 0.00000 0.02778 0.02714 1.76140 A31 2.04101 0.00000 0.00000 -0.02963 -0.02936 2.01164 A32 1.89782 -0.00398 0.00000 -0.01914 -0.01875 1.87907 A33 1.99741 -0.00309 0.00000 -0.01078 -0.01086 1.98655 A34 1.98060 -0.00273 0.00000 -0.03422 -0.03314 1.94746 A35 1.81758 0.00404 0.00000 0.05797 0.05774 1.87532 A36 1.95855 -0.00233 0.00000 -0.05164 -0.05226 1.90628 A37 2.13195 0.00376 0.00000 -0.03645 -0.03567 2.09628 A38 2.00245 -0.01180 0.00000 -0.02995 -0.02914 1.97331 A39 2.09440 -0.00005 0.00000 0.08074 0.08029 2.17469 A40 1.36299 0.01005 0.00000 0.07291 0.07316 1.43615 A41 1.73121 -0.00049 0.00000 0.00378 -0.00063 1.73058 A42 2.00805 0.00027 0.00000 0.00813 0.00811 2.01616 A43 1.86514 -0.00398 0.00000 -0.02684 -0.02652 1.83862 A44 1.93798 -0.00492 0.00000 -0.01326 -0.01264 1.92533 A45 1.86456 -0.00033 0.00000 0.00552 0.00585 1.87041 A46 1.99281 0.00094 0.00000 0.00588 0.00584 1.99865 A47 1.77314 0.00901 0.00000 0.02034 0.01873 1.79187 A48 1.90914 -0.00580 0.00000 -0.02456 -0.02527 1.88387 A49 1.89543 -0.01025 0.00000 -0.03869 -0.03929 1.85614 A50 3.85270 -0.00173 0.00000 -0.03684 -0.03785 3.81485 A51 2.13016 0.00070 0.00000 -0.03052 -0.03181 2.09835 D1 -3.02658 -0.00138 0.00000 -0.00476 -0.00405 -3.03063 D2 1.08489 -0.00596 0.00000 -0.04854 -0.04812 1.03677 D3 -0.99828 -0.00704 0.00000 -0.04135 -0.04091 -1.03919 D4 0.01666 0.00163 0.00000 0.05020 0.04994 0.06660 D5 -2.15506 -0.00295 0.00000 0.00642 0.00587 -2.14919 D6 2.04496 -0.00403 0.00000 0.01360 0.01309 2.05804 D7 -0.19508 0.00098 0.00000 0.03796 0.03793 -0.15715 D8 -2.90719 0.00217 0.00000 -0.08045 -0.08169 -2.98888 D9 3.04601 -0.00201 0.00000 -0.01575 -0.01580 3.03021 D10 0.33390 -0.00082 0.00000 -0.13416 -0.13542 0.19848 D11 -3.06578 0.00492 0.00000 0.07473 0.07571 -2.99007 D12 1.17920 0.00549 0.00000 0.08742 0.08790 1.26710 D13 -0.89914 0.00497 0.00000 0.07474 0.07642 -0.82272 D14 0.99410 -0.00127 0.00000 0.01519 0.01543 1.00953 D15 -1.04410 -0.00070 0.00000 0.02789 0.02761 -1.01649 D16 -3.12245 -0.00122 0.00000 0.01521 0.01614 -3.10631 D17 -1.40273 -0.00230 0.00000 0.09806 0.09881 -1.30392 D18 2.84225 -0.00173 0.00000 0.11075 0.11099 2.95325 D19 0.76391 -0.00225 0.00000 0.09807 0.09952 0.86343 D20 1.66126 -0.00112 0.00000 0.00778 0.00788 1.66913 D21 -1.94349 0.00174 0.00000 0.01337 0.01394 -1.92955 D22 0.14773 -0.00730 0.00000 -0.04313 -0.04332 0.10441 D23 -2.61916 -0.00113 0.00000 0.05744 0.05702 -2.56215 D24 0.05927 0.00173 0.00000 0.06303 0.06309 0.12236 D25 2.15049 -0.00731 0.00000 0.00653 0.00583 2.15631 D26 -0.27023 0.00121 0.00000 -0.00796 -0.00700 -0.27723 D27 2.40821 0.00407 0.00000 -0.00238 -0.00093 2.40728 D28 -1.78376 -0.00497 0.00000 -0.05887 -0.05819 -1.84195 D29 -3.06194 -0.00081 0.00000 -0.08645 -0.08742 3.13382 D30 -0.32780 -0.00188 0.00000 0.03052 0.02946 -0.29834 D31 -0.82360 0.00046 0.00000 -0.08641 -0.08662 -0.91021 D32 1.91054 -0.00061 0.00000 0.03056 0.03027 1.94081 D33 1.15755 0.00150 0.00000 -0.06209 -0.06261 1.09494 D34 -2.39149 0.00043 0.00000 0.05488 0.05427 -2.33722 D35 0.95624 -0.00158 0.00000 0.11109 0.10933 1.06556 D36 3.07375 -0.00237 0.00000 0.12460 0.12368 -3.08576 D37 -1.17392 -0.00229 0.00000 0.14160 0.14113 -1.03278 D38 -3.11594 0.00031 0.00000 0.08406 0.08219 -3.03376 D39 -0.99843 -0.00048 0.00000 0.09758 0.09654 -0.90190 D40 1.03708 -0.00040 0.00000 0.11458 0.11400 1.15108 D41 -0.99505 0.00509 0.00000 0.08924 0.08831 -0.90674 D42 1.12246 0.00430 0.00000 0.10276 0.10266 1.22513 D43 -3.12521 0.00438 0.00000 0.11976 0.12012 -3.00508 D44 -0.60532 -0.00588 0.00000 0.06398 0.06381 -0.54151 D45 -2.76359 -0.00573 0.00000 0.07328 0.07388 -2.68971 D46 1.46882 -0.00798 0.00000 0.03174 0.03236 1.50118 D47 -2.66878 -0.00112 0.00000 0.07965 0.07859 -2.59019 D48 1.45613 -0.00097 0.00000 0.08895 0.08867 1.54479 D49 -0.59464 -0.00322 0.00000 0.04741 0.04714 -0.54750 D50 1.46076 -0.00295 0.00000 0.03716 0.03627 1.49704 D51 -0.69751 -0.00280 0.00000 0.04646 0.04635 -0.65116 D52 -2.74828 -0.00506 0.00000 0.00492 0.00482 -2.74346 D53 -0.08959 0.00038 0.00000 -0.11405 -0.11411 -0.20371 D54 -2.19745 0.00035 0.00000 -0.13219 -0.13251 -2.32996 D55 2.07378 0.00019 0.00000 -0.12284 -0.12268 1.95110 D56 -0.03408 0.00016 0.00000 -0.14098 -0.14107 -0.17516 D57 -2.15158 -0.00054 0.00000 -0.13197 -0.13122 -2.28280 D58 2.02375 -0.00056 0.00000 -0.15011 -0.14961 1.87413 D59 -0.77524 0.00163 0.00000 -0.01954 -0.01949 -0.79472 D60 2.81837 -0.00231 0.00000 0.00879 0.01081 2.82918 D61 1.18076 -0.00742 0.00000 -0.02284 -0.02416 1.15660 D62 1.41352 0.00346 0.00000 -0.04254 -0.04279 1.37074 D63 -1.27606 -0.00048 0.00000 -0.01421 -0.01249 -1.28854 D64 -2.91366 -0.00559 0.00000 -0.04585 -0.04746 -2.96112 D65 -2.78677 0.00443 0.00000 0.00036 0.00030 -2.78647 D66 0.80683 0.00050 0.00000 0.02869 0.03061 0.83743 D67 -0.83078 -0.00462 0.00000 -0.00295 -0.00436 -0.83514 D68 -1.16613 -0.00190 0.00000 -0.07813 -0.07788 -1.24402 D69 0.74596 0.00055 0.00000 -0.07337 -0.07251 0.67345 D70 2.92896 -0.00212 0.00000 -0.06680 -0.06648 2.86248 D71 2.72138 -0.00245 0.00000 -0.00149 -0.00213 2.71925 D72 0.81606 -0.00478 0.00000 0.02336 0.02412 0.84018 D73 -1.25942 -0.00550 0.00000 -0.06376 -0.06390 -1.32331 D74 -2.05336 -0.00091 0.00000 0.06179 0.06233 -1.99103 D75 2.07187 0.00120 0.00000 0.06418 0.06435 2.13622 D76 -0.02125 -0.00393 0.00000 0.04581 0.04623 0.02497 D77 1.45852 0.00381 0.00000 -0.06764 -0.06776 1.39076 D78 -2.51963 0.00039 0.00000 -0.06318 -0.06282 -2.58246 D79 -0.51966 0.00570 0.00000 -0.04219 -0.04199 -0.56165 Item Value Threshold Converged? Maximum Force 0.013971 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.290861 0.001800 NO RMS Displacement 0.064457 0.001200 NO Predicted change in Energy=-3.655149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488454 0.974416 -0.281002 2 6 0 2.146101 1.243633 -1.726421 3 6 0 2.677627 -1.275025 -1.302304 4 6 0 2.894129 -0.364550 -0.065357 5 1 0 2.461463 1.735809 0.465564 6 1 0 1.924150 2.288663 -2.002205 7 1 0 3.018703 -2.301756 -1.077353 8 1 0 3.055529 -0.815128 0.902156 9 6 0 1.001504 0.323908 -2.203716 10 1 0 0.868879 0.421465 -3.293756 11 1 0 0.063186 0.678087 -1.735281 12 6 0 1.241113 -1.153818 -1.795442 13 1 0 1.056937 -1.839100 -2.640240 14 1 0 0.529183 -1.444137 -1.001446 15 6 0 3.609005 -0.654775 -2.412747 16 6 0 3.579253 0.832351 -2.020772 17 6 0 5.508073 -0.636514 -1.005245 18 1 0 3.296211 -0.846992 -3.447711 19 1 0 4.298072 1.569471 -2.352407 20 1 0 6.357389 -0.033918 -1.344753 21 1 0 5.756734 -1.471039 -0.348929 22 8 0 4.911477 -1.215160 -2.248181 23 8 0 4.474898 0.198649 -0.525552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509609 0.000000 3 C 2.477666 2.608837 0.000000 4 C 1.415594 2.430007 1.551089 0.000000 5 H 1.066681 2.268587 3.498172 2.209205 0.000000 6 H 2.237906 1.103361 3.709105 3.425168 2.585389 7 H 3.413011 3.708438 1.105040 2.189160 4.358101 8 H 2.218988 3.460488 2.283410 1.079422 2.655336 9 C 2.516150 1.543958 2.485663 2.937446 3.354102 10 H 3.464890 2.182612 3.180491 3.891275 4.289092 11 H 2.843354 2.158345 3.292023 3.448185 3.422605 12 C 2.894610 2.563501 1.523630 2.519643 3.866697 13 H 3.940954 3.394788 2.175980 3.489928 4.939503 14 H 3.194869 3.219336 2.175988 2.763104 3.999735 15 C 2.907616 2.493007 1.576470 2.470934 3.913619 16 C 2.058354 1.519776 2.402116 2.392826 2.871856 17 C 3.498246 3.918916 2.916739 2.791067 4.131952 18 H 3.741396 2.942160 2.273462 3.440166 4.762498 19 H 2.814165 2.264732 3.437982 3.307883 3.367753 20 H 4.137265 4.417325 3.883658 3.706796 4.646227 21 H 4.082465 4.722669 3.229280 3.082084 4.669699 22 O 3.812489 3.737004 2.426593 3.091593 4.698425 23 O 2.146527 2.820882 2.450560 1.740059 2.720128 6 7 8 9 10 6 H 0.000000 7 H 4.808882 0.000000 8 H 4.398733 2.475858 0.000000 9 C 2.179941 3.497414 3.893953 0.000000 10 H 2.503624 4.117052 4.890428 1.102404 0.000000 11 H 2.475559 4.248226 4.259095 1.106940 1.773089 12 C 3.515674 2.234557 3.268617 1.551700 2.205679 13 H 4.265862 2.550528 4.194218 2.207313 2.360636 14 H 4.108680 2.634195 3.225179 2.189641 2.974988 15 C 3.416300 2.200973 3.364614 2.792951 3.072907 16 C 2.204666 3.320675 3.395877 2.633775 3.022489 17 C 4.732345 2.995862 3.112081 4.761083 5.280031 18 H 3.715424 2.794987 4.356638 2.860806 2.743105 19 H 2.505071 4.271879 4.221660 3.527166 3.736766 20 H 5.047795 4.044925 4.069541 5.436117 5.842065 21 H 5.617596 2.952543 3.048268 5.410572 6.012047 22 O 4.611008 2.476716 3.678204 4.202213 4.484904 23 O 3.613167 2.945678 2.254042 3.859585 4.551481 11 12 13 14 15 11 H 0.000000 12 C 2.178763 0.000000 13 H 2.853547 1.103275 0.000000 14 H 2.293361 1.105242 1.766399 0.000000 15 C 3.848157 2.497403 2.822663 3.478529 0.000000 16 C 3.531010 3.076124 3.725919 3.940095 1.538204 17 C 5.648710 4.370236 4.892038 5.043968 2.363865 18 H 3.963678 2.654725 2.578883 3.741289 1.098153 19 H 4.371461 4.131769 4.712342 5.011133 2.329318 20 H 6.346374 5.256765 5.747326 6.006210 3.013252 21 H 6.241571 4.752249 5.241533 5.268187 3.088426 22 O 5.230046 3.698690 3.924345 4.561938 1.427427 23 O 4.599621 3.728158 4.506306 4.300453 2.244907 16 17 18 19 20 16 C 0.000000 17 C 2.628537 0.000000 18 H 2.221815 3.301859 0.000000 19 H 1.081679 2.854001 2.835967 0.000000 20 H 2.987552 1.095320 3.801885 2.797679 0.000000 21 H 3.583586 1.090419 4.005753 3.922540 1.848720 22 O 2.453332 1.495208 2.045361 2.853296 2.074169 23 O 1.854573 1.412463 3.319892 2.290812 2.066143 21 22 23 21 H 0.000000 22 O 2.094538 0.000000 23 O 2.112382 2.270883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742348 -1.520365 0.464873 2 6 0 1.295580 -0.900625 -0.795593 3 6 0 0.233603 0.883400 0.784119 4 6 0 0.059055 -0.578787 1.271376 5 1 0 0.832184 -2.561561 0.678533 6 1 0 1.749114 -1.584967 -1.532743 7 1 0 -0.326445 1.569130 1.445357 8 1 0 -0.298476 -0.764183 2.272851 9 6 0 2.284191 0.237916 -0.463662 10 1 0 2.558409 0.779562 -1.383834 11 1 0 3.213340 -0.221365 -0.074997 12 6 0 1.713040 1.202825 0.608958 13 1 0 1.855121 2.257346 0.317385 14 1 0 2.257379 1.069811 1.561618 15 6 0 -0.422943 0.899453 -0.649041 16 6 0 -0.146695 -0.541088 -1.112290 17 6 0 -2.430910 -0.091744 0.108226 18 1 0 -0.036674 1.667013 -1.332844 19 1 0 -0.663247 -1.034893 -1.924299 20 1 0 -3.100073 -0.483442 -0.665415 21 1 0 -2.912990 0.204077 1.040483 22 8 0 -1.820321 1.138593 -0.482620 23 8 0 -1.316085 -0.943898 0.269634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1875943 1.2091592 1.0796341 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.3593801715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.006074 -0.011249 0.008556 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.277706314159E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9999 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 -0.011094413 -0.009763973 0.007861666 2 6 0.006223681 0.004355434 0.010448032 3 6 0.006059739 -0.003781234 0.003514447 4 6 -0.002401453 0.009767870 0.000943361 5 1 0.000602911 0.000212709 -0.000377107 6 1 -0.000100667 0.001272507 0.003487996 7 1 -0.003857673 -0.002349168 -0.002074487 8 1 -0.001032649 0.000341728 -0.000058548 9 6 0.000864950 -0.001806632 -0.001803831 10 1 0.000256764 -0.001147815 0.000047017 11 1 -0.000046454 0.000761061 -0.000796231 12 6 -0.003566891 0.005010535 -0.000889311 13 1 -0.000475930 0.000502759 -0.000331633 14 1 0.000167799 -0.000528623 0.000097245 15 6 -0.000263304 -0.003892649 0.001651779 16 6 0.007173078 -0.009090950 -0.004307645 17 6 -0.004117493 0.003057945 -0.006704349 18 1 0.003907745 -0.003901334 -0.001627915 19 1 0.001077252 -0.003569090 0.002538282 20 1 0.001437984 -0.001258572 0.000537606 21 1 -0.002323225 0.000545519 0.000073926 22 8 0.003279938 0.005897430 0.003092708 23 8 -0.001771688 0.009364543 -0.015323009 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323009 RMS 0.004484872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017729412 RMS 0.002890485 Search for a saddle point. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09572 -0.00079 0.01170 0.01180 0.01761 Eigenvalues --- 0.01978 0.02235 0.02876 0.02938 0.03285 Eigenvalues --- 0.03477 0.03703 0.03903 0.04133 0.04376 Eigenvalues --- 0.04517 0.04668 0.04935 0.05400 0.05725 Eigenvalues --- 0.05907 0.06707 0.07251 0.07561 0.07961 Eigenvalues --- 0.08226 0.08565 0.09009 0.09084 0.09161 Eigenvalues --- 0.09561 0.09726 0.11682 0.11958 0.13798 Eigenvalues --- 0.16263 0.19510 0.20239 0.21483 0.22214 Eigenvalues --- 0.22701 0.23792 0.24623 0.24755 0.25112 Eigenvalues --- 0.25145 0.25284 0.25876 0.26776 0.27074 Eigenvalues --- 0.27449 0.27790 0.28348 0.29878 0.30607 Eigenvalues --- 0.31065 0.31319 0.33080 0.34723 0.40329 Eigenvalues --- 0.42990 0.49037 0.67618 Eigenvectors required to have negative eigenvalues: R21 A6 D44 D10 D45 1 -0.48653 0.19411 0.17814 -0.16581 0.16366 D8 A12 D47 D23 A39 1 -0.15990 0.14953 0.14723 0.14081 0.13327 RFO step: Lambda0=3.453969967D-03 Lambda=-6.35913830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06015124 RMS(Int)= 0.00264984 Iteration 2 RMS(Cart)= 0.00300207 RMS(Int)= 0.00084364 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00084364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85275 0.00303 0.00000 -0.00493 -0.00522 2.84753 R2 2.67508 -0.00538 0.00000 -0.00167 -0.00186 2.67322 R3 2.01574 -0.00013 0.00000 0.00289 0.00289 2.01863 R4 2.08505 0.00035 0.00000 0.00054 0.00054 2.08559 R5 2.91766 0.00113 0.00000 0.00751 0.00704 2.92470 R6 2.87196 0.00680 0.00000 0.01781 0.01770 2.88966 R7 2.93113 0.00496 0.00000 0.01399 0.01413 2.94527 R8 2.08822 0.00057 0.00000 -0.00246 -0.00246 2.08576 R9 2.87924 0.00196 0.00000 0.02527 0.02581 2.90506 R10 2.97910 0.00718 0.00000 -0.01202 -0.01214 2.96695 R11 2.03981 -0.00035 0.00000 -0.00455 -0.00455 2.03526 R12 2.08324 -0.00018 0.00000 0.00385 0.00385 2.08709 R13 2.09181 -0.00005 0.00000 -0.00639 -0.00639 2.08542 R14 2.93229 -0.00396 0.00000 -0.00680 -0.00650 2.92579 R15 2.08489 0.00002 0.00000 0.00344 0.00344 2.08832 R16 2.08860 0.00010 0.00000 -0.00250 -0.00250 2.08611 R17 2.90678 0.00193 0.00000 0.02242 0.02205 2.92884 R18 2.07521 0.00110 0.00000 -0.00122 -0.00122 2.07399 R19 2.69745 -0.00214 0.00000 0.00709 0.00717 2.70462 R20 2.04408 -0.00249 0.00000 -0.02778 -0.02778 2.01629 R21 3.50464 -0.01773 0.00000 -0.02633 -0.02638 3.47825 R22 2.06985 0.00026 0.00000 0.00160 0.00160 2.07145 R23 2.06059 -0.00090 0.00000 0.00265 0.00265 2.06324 R24 2.82553 -0.00724 0.00000 -0.02489 -0.02447 2.80106 R25 2.66917 -0.00364 0.00000 -0.00240 -0.00226 2.66691 A1 1.96009 -0.00036 0.00000 0.02735 0.02695 1.98703 A2 2.13779 -0.00005 0.00000 -0.01747 -0.01808 2.11971 A3 2.18437 0.00032 0.00000 -0.01236 -0.01292 2.17145 A4 2.04187 -0.00036 0.00000 -0.01131 -0.01201 2.02987 A5 1.93680 -0.00475 0.00000 0.02859 0.02806 1.96486 A6 1.49405 0.00881 0.00000 0.00802 0.00936 1.50341 A7 1.91538 0.00154 0.00000 -0.01606 -0.01440 1.90098 A8 1.97969 -0.00050 0.00000 0.03906 0.03909 2.01878 A9 2.06918 -0.00405 0.00000 -0.04402 -0.04578 2.02339 A10 1.91768 0.00185 0.00000 0.01744 0.01631 1.93399 A11 1.92092 -0.00498 0.00000 -0.03345 -0.03369 1.88722 A12 1.82174 0.00552 0.00000 -0.00156 -0.00028 1.82146 A13 2.01618 0.00022 0.00000 -0.01965 -0.01875 1.99743 A14 1.90350 -0.00035 0.00000 0.01891 0.01931 1.92281 A15 1.87312 -0.00171 0.00000 0.02086 0.01894 1.89206 A16 1.97548 0.00216 0.00000 -0.01647 -0.01748 1.95800 A17 2.18245 -0.00129 0.00000 -0.01151 -0.01293 2.16952 A18 2.08362 -0.00092 0.00000 0.00360 0.00214 2.08576 A19 1.91999 0.00013 0.00000 -0.00949 -0.00858 1.91141 A20 1.88282 -0.00107 0.00000 0.01739 0.01897 1.90179 A21 1.95140 0.00212 0.00000 -0.01242 -0.01747 1.93393 A22 1.86308 0.00019 0.00000 -0.00244 -0.00294 1.86014 A23 1.94230 -0.00096 0.00000 -0.01359 -0.01260 1.92969 A24 1.90102 -0.00051 0.00000 0.02251 0.02422 1.92524 A25 1.88232 0.00001 0.00000 0.00634 0.00303 1.88534 A26 1.93458 0.00025 0.00000 -0.00043 0.00062 1.93520 A27 1.93253 -0.00029 0.00000 -0.00394 -0.00251 1.93003 A28 1.94365 0.00025 0.00000 -0.00841 -0.00772 1.93593 A29 1.85396 0.00006 0.00000 -0.01524 -0.01615 1.83782 A30 1.76140 -0.00123 0.00000 0.01266 0.01220 1.77360 A31 2.01164 -0.00180 0.00000 0.01206 0.01122 2.02286 A32 1.87907 0.00494 0.00000 -0.02049 -0.01950 1.85957 A33 1.98655 0.00336 0.00000 0.01267 0.01234 1.99889 A34 1.94746 -0.00297 0.00000 -0.02119 -0.02127 1.92619 A35 1.87532 -0.00215 0.00000 0.00161 0.00185 1.87717 A36 1.90628 0.00125 0.00000 0.00253 0.00159 1.90788 A37 2.09628 0.00080 0.00000 -0.03929 -0.03782 2.05846 A38 1.97331 0.00013 0.00000 -0.05814 -0.05856 1.91475 A39 2.17469 -0.00067 0.00000 0.02917 0.02841 2.20309 A40 1.43615 0.00160 0.00000 0.00388 0.00390 1.44005 A41 1.73058 -0.00412 0.00000 0.07240 0.07136 1.80194 A42 2.01616 0.00010 0.00000 -0.00470 -0.00480 2.01136 A43 1.83862 0.00066 0.00000 0.02502 0.02510 1.86372 A44 1.92533 0.00077 0.00000 -0.00909 -0.00933 1.91600 A45 1.87041 -0.00117 0.00000 -0.00878 -0.00885 1.86156 A46 1.99865 -0.00146 0.00000 -0.00987 -0.00990 1.98875 A47 1.79187 0.00134 0.00000 0.01334 0.01329 1.80516 A48 1.88387 -0.00110 0.00000 -0.00320 -0.00335 1.88052 A49 1.85614 0.00129 0.00000 -0.01054 -0.01084 1.84529 A50 3.81485 -0.00028 0.00000 0.00240 0.00052 3.81537 A51 2.09835 -0.00052 0.00000 0.02817 0.02831 2.12666 D1 -3.03063 0.00008 0.00000 -0.02972 -0.03014 -3.06077 D2 1.03677 0.00260 0.00000 -0.02368 -0.02517 1.01160 D3 -1.03919 0.00408 0.00000 0.01706 0.01701 -1.02218 D4 0.06660 -0.00203 0.00000 -0.08854 -0.08846 -0.02186 D5 -2.14919 0.00050 0.00000 -0.08250 -0.08349 -2.23268 D6 2.05804 0.00197 0.00000 -0.04176 -0.04131 2.01673 D7 -0.15715 -0.00153 0.00000 -0.01909 -0.01888 -0.17603 D8 -2.98888 -0.00126 0.00000 0.06855 0.06857 -2.92031 D9 3.03021 0.00066 0.00000 0.04170 0.04155 3.07176 D10 0.19848 0.00093 0.00000 0.12935 0.12900 0.32748 D11 -2.99007 -0.00258 0.00000 0.16747 0.16799 -2.82208 D12 1.26710 -0.00226 0.00000 0.16568 0.16550 1.43261 D13 -0.82272 -0.00221 0.00000 0.13416 0.13396 -0.68876 D14 1.00953 0.00048 0.00000 0.17271 0.17345 1.18297 D15 -1.01649 0.00079 0.00000 0.17092 0.17096 -0.84553 D16 -3.10631 0.00084 0.00000 0.13940 0.13942 -2.96689 D17 -1.30392 0.00358 0.00000 0.17446 0.17404 -1.12988 D18 2.95325 0.00389 0.00000 0.17267 0.17156 3.12481 D19 0.86343 0.00394 0.00000 0.14114 0.14001 1.00344 D20 1.66913 -0.00496 0.00000 -0.03948 -0.03948 1.62966 D21 -1.92955 -0.00238 0.00000 -0.04511 -0.04531 -1.97485 D22 0.10441 -0.00737 0.00000 -0.02485 -0.02433 0.08007 D23 -2.56215 -0.00148 0.00000 -0.04286 -0.04224 -2.60438 D24 0.12236 0.00111 0.00000 -0.04849 -0.04807 0.07429 D25 2.15631 -0.00388 0.00000 -0.02823 -0.02709 2.12922 D26 -0.27723 -0.00387 0.00000 -0.07089 -0.07007 -0.34730 D27 2.40728 -0.00129 0.00000 -0.07652 -0.07590 2.33138 D28 -1.84195 -0.00628 0.00000 -0.05626 -0.05493 -1.89688 D29 3.13382 0.00160 0.00000 0.04585 0.04667 -3.10269 D30 -0.29834 0.00124 0.00000 -0.03903 -0.03882 -0.33716 D31 -0.91021 -0.00046 0.00000 0.00831 0.00970 -0.90052 D32 1.94081 -0.00083 0.00000 -0.07657 -0.07579 1.86501 D33 1.09494 -0.00181 0.00000 0.01650 0.01631 1.11125 D34 -2.33722 -0.00218 0.00000 -0.06838 -0.06918 -2.40640 D35 1.06556 0.00053 0.00000 0.09999 0.10023 1.16580 D36 -3.08576 0.00099 0.00000 0.09345 0.09305 -2.99271 D37 -1.03278 0.00104 0.00000 0.07181 0.07193 -0.96086 D38 -3.03376 -0.00099 0.00000 0.08015 0.08091 -2.95285 D39 -0.90190 -0.00053 0.00000 0.07361 0.07372 -0.82817 D40 1.15108 -0.00047 0.00000 0.05197 0.05260 1.20368 D41 -0.90674 -0.00258 0.00000 0.10729 0.10756 -0.79917 D42 1.22513 -0.00212 0.00000 0.10076 0.10038 1.32550 D43 -3.00508 -0.00207 0.00000 0.07912 0.07925 -2.92583 D44 -0.54151 0.00373 0.00000 -0.01769 -0.01804 -0.55954 D45 -2.68971 0.00142 0.00000 -0.04847 -0.04837 -2.73808 D46 1.50118 0.00172 0.00000 -0.04333 -0.04359 1.45760 D47 -2.59019 -0.00112 0.00000 -0.04589 -0.04620 -2.63639 D48 1.54479 -0.00343 0.00000 -0.07667 -0.07654 1.46826 D49 -0.54750 -0.00313 0.00000 -0.07153 -0.07175 -0.61925 D50 1.49704 -0.00005 0.00000 -0.04722 -0.04821 1.44883 D51 -0.65116 -0.00237 0.00000 -0.07800 -0.07854 -0.72971 D52 -2.74346 -0.00206 0.00000 -0.07286 -0.07376 -2.81721 D53 -0.20371 -0.00043 0.00000 -0.15331 -0.15315 -0.35685 D54 -2.32996 -0.00089 0.00000 -0.15173 -0.15111 -2.48107 D55 1.95110 0.00058 0.00000 -0.18476 -0.18533 1.76576 D56 -0.17516 0.00011 0.00000 -0.18318 -0.18330 -0.35845 D57 -2.28280 -0.00007 0.00000 -0.18185 -0.18158 -2.46437 D58 1.87413 -0.00054 0.00000 -0.18027 -0.17954 1.69459 D59 -0.79472 0.00359 0.00000 0.02257 0.02360 -0.77113 D60 2.82918 0.00035 0.00000 0.05103 0.05229 2.88147 D61 1.15660 0.00423 0.00000 -0.03777 -0.03721 1.11940 D62 1.37074 0.00237 0.00000 0.05236 0.05262 1.42336 D63 -1.28854 -0.00087 0.00000 0.08082 0.08131 -1.20723 D64 -2.96112 0.00301 0.00000 -0.00798 -0.00818 -2.96930 D65 -2.78647 -0.00026 0.00000 0.04765 0.04778 -2.73869 D66 0.83743 -0.00350 0.00000 0.07611 0.07647 0.91390 D67 -0.83514 0.00038 0.00000 -0.01269 -0.01302 -0.84816 D68 -1.24402 -0.00172 0.00000 0.01515 0.01460 -1.22942 D69 0.67345 -0.00196 0.00000 0.00889 0.00888 0.68233 D70 2.86248 -0.00121 0.00000 0.01193 0.01164 2.87412 D71 2.71925 0.00213 0.00000 0.01506 0.01465 2.73391 D72 0.84018 0.00013 0.00000 0.01036 0.01065 0.85083 D73 -1.32331 0.00041 0.00000 -0.01567 -0.01714 -1.34045 D74 -1.99103 -0.00297 0.00000 -0.01321 -0.01342 -2.00445 D75 2.13622 -0.00283 0.00000 -0.01682 -0.01688 2.11935 D76 0.02497 -0.00131 0.00000 -0.00826 -0.00815 0.01682 D77 1.39076 0.00065 0.00000 0.02496 0.02473 1.41550 D78 -2.58246 0.00020 0.00000 0.00051 0.00050 -2.58195 D79 -0.56165 -0.00106 0.00000 -0.00643 -0.00663 -0.56828 Item Value Threshold Converged? Maximum Force 0.017729 0.000450 NO RMS Force 0.002890 0.000300 NO Maximum Displacement 0.319556 0.001800 NO RMS Displacement 0.060269 0.001200 NO Predicted change in Energy=-3.205216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512923 0.931332 -0.266107 2 6 0 2.145001 1.247446 -1.692743 3 6 0 2.698550 -1.291779 -1.323758 4 6 0 2.944784 -0.401189 -0.068627 5 1 0 2.532374 1.689973 0.485664 6 1 0 1.878206 2.296496 -1.908028 7 1 0 3.006595 -2.334082 -1.131530 8 1 0 3.060520 -0.865040 0.896465 9 6 0 1.028711 0.323936 -2.237121 10 1 0 1.023844 0.362130 -3.340891 11 1 0 0.049869 0.709936 -1.904382 12 6 0 1.228734 -1.130060 -1.744169 13 1 0 0.963260 -1.854881 -2.534984 14 1 0 0.555962 -1.360709 -0.899882 15 6 0 3.605338 -0.655776 -2.436534 16 6 0 3.577500 0.843054 -2.043027 17 6 0 5.473787 -0.611930 -1.006265 18 1 0 3.307279 -0.860387 -3.472785 19 1 0 4.237827 1.601179 -2.400310 20 1 0 6.331695 0.003445 -1.301026 21 1 0 5.706467 -1.448897 -0.344891 22 8 0 4.917862 -1.195236 -2.250368 23 8 0 4.430980 0.215581 -0.537803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506846 0.000000 3 C 2.468867 2.624925 0.000000 4 C 1.414607 2.448551 1.558568 0.000000 5 H 1.068211 2.256401 3.491772 2.202335 0.000000 6 H 2.227654 1.103645 3.726936 3.434892 2.554519 7 H 3.414029 3.726211 1.103738 2.206731 4.362709 8 H 2.208708 3.464790 2.289655 1.077013 2.641172 9 C 2.541006 1.547682 2.496623 2.983204 3.397148 10 H 3.463473 2.181094 3.099820 3.870450 4.322193 11 H 2.966412 2.173312 3.370385 3.603488 3.582684 12 C 2.843087 2.548475 1.537289 2.506695 3.824163 13 H 3.913086 3.424955 2.189837 3.481749 4.914512 14 H 3.079743 3.155336 2.185202 2.705205 3.890065 15 C 2.902246 2.511585 1.570043 2.471463 3.897824 16 C 2.073297 1.529145 2.418142 2.418000 2.864235 17 C 3.419971 3.874190 2.874881 2.705445 4.022005 18 H 3.758196 2.993726 2.274855 3.454063 4.772225 19 H 2.824679 2.237342 3.449282 3.334394 3.353401 20 H 4.063871 4.385132 3.857184 3.626803 4.524542 21 H 3.983769 4.665941 3.167085 2.966632 4.540617 22 O 3.774031 3.737165 2.406922 3.046890 4.636902 23 O 2.065202 2.761219 2.427175 1.676100 2.612666 6 7 8 9 10 6 H 0.000000 7 H 4.828919 0.000000 8 H 4.388435 2.504747 0.000000 9 C 2.172772 3.492766 3.919346 0.000000 10 H 2.554369 4.010254 4.858929 1.104442 0.000000 11 H 2.420744 4.313418 4.403330 1.103559 1.770072 12 C 3.491411 2.232887 3.224690 1.548262 2.195025 13 H 4.296991 2.524784 4.141634 2.200057 2.359724 14 H 4.017441 2.647020 3.121757 2.202209 3.024171 15 C 3.460955 2.208674 3.383711 2.763803 2.918580 16 C 2.240160 3.354244 3.438818 2.608348 2.904634 17 C 4.711722 3.011402 3.083554 4.706331 5.118717 18 H 3.802187 2.782744 4.376215 2.849799 2.593457 19 H 2.508708 4.314165 4.282174 3.457803 3.570661 20 H 5.045800 4.068054 4.035321 5.394500 5.697630 21 H 5.579153 2.948163 2.980418 5.348352 5.846605 22 O 4.642079 2.490324 3.668966 4.175351 4.333360 23 O 3.567125 2.980297 2.258989 3.804584 4.414449 11 12 13 14 15 11 H 0.000000 12 C 2.191113 0.000000 13 H 2.794678 1.105093 0.000000 14 H 2.356421 1.103920 1.756034 0.000000 15 C 3.845740 2.520429 2.903124 3.486678 0.000000 16 C 3.532863 3.082077 3.788816 3.910632 1.549875 17 C 5.654452 4.339751 4.922070 4.975640 2.353443 18 H 3.941639 2.716834 2.713470 3.799986 1.097507 19 H 4.310365 4.116410 4.762907 4.957842 2.344184 20 H 6.350158 5.246087 5.813444 5.948187 3.026049 21 H 6.252173 4.702098 5.240166 5.181071 3.068998 22 O 5.238964 3.724266 4.019331 4.569176 1.431222 23 O 4.615849 3.677017 4.505623 4.198995 2.246359 16 17 18 19 20 16 C 0.000000 17 C 2.605333 0.000000 18 H 2.240298 3.292295 0.000000 19 H 1.066976 2.892890 2.841730 0.000000 20 H 2.973399 1.096164 3.822282 2.854026 0.000000 21 H 3.559383 1.091819 3.985745 3.960381 1.847810 22 O 2.448303 1.482259 2.049489 2.881817 2.082549 23 O 1.840612 1.411268 3.321827 2.329404 2.059181 21 22 23 21 H 0.000000 22 O 2.077759 0.000000 23 O 2.105842 2.271638 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703130 -1.502210 0.485202 2 6 0 1.290174 -0.921596 -0.775295 3 6 0 0.216991 0.900291 0.780095 4 6 0 0.001789 -0.561679 1.275541 5 1 0 0.742467 -2.550458 0.686954 6 1 0 1.778044 -1.635219 -1.461414 7 1 0 -0.307047 1.617488 1.435267 8 1 0 -0.313933 -0.736815 2.290234 9 6 0 2.263052 0.248632 -0.493525 10 1 0 2.404820 0.840626 -1.415066 11 1 0 3.252041 -0.163069 -0.228487 12 6 0 1.729367 1.143994 0.651300 13 1 0 1.940803 2.209820 0.449952 14 1 0 2.240979 0.920393 1.603610 15 6 0 -0.412716 0.920812 -0.657988 16 6 0 -0.142215 -0.527842 -1.137930 17 6 0 -2.392297 -0.099067 0.103458 18 1 0 -0.040195 1.701582 -1.333375 19 1 0 -0.596988 -1.010477 -1.973802 20 1 0 -3.074459 -0.518609 -0.645018 21 1 0 -2.858353 0.192121 1.046894 22 8 0 -1.817346 1.133975 -0.484870 23 8 0 -1.271632 -0.943400 0.254758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1843047 1.2228540 1.0992016 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 393.3325636768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001950 0.001749 0.001798 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.312292732127E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9999 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 -0.018490151 0.005742036 0.007265122 2 6 0.005131421 -0.002134349 0.006768274 3 6 -0.006119178 -0.001825629 0.004975448 4 6 -0.003527564 0.003346111 -0.003878959 5 1 -0.001496253 -0.000216921 0.000379771 6 1 0.003167399 0.000694910 0.002427274 7 1 -0.002361003 -0.001107427 -0.001861847 8 1 0.001872369 -0.000812421 0.000497236 9 6 0.002738675 -0.001463468 0.000707313 10 1 -0.000488639 -0.000254739 0.000437492 11 1 -0.000084895 -0.000132268 0.000623810 12 6 0.001627802 0.000509641 -0.004205005 13 1 0.000617943 0.000944068 -0.000095216 14 1 0.000329238 0.001309295 0.000813487 15 6 0.001206571 0.000842852 0.002754290 16 6 -0.008164456 -0.012335335 0.002253911 17 6 0.008540991 -0.001353395 -0.001982276 18 1 0.003578691 -0.002975447 -0.000657870 19 1 0.008626279 -0.001786474 0.001435376 20 1 0.001113584 -0.002232712 -0.000878592 21 1 -0.000782022 0.000407779 0.000155086 22 8 0.002172654 0.005502547 -0.001826366 23 8 0.000790547 0.009331345 -0.016107758 ------------------------------------------------------------------- Cartesian Forces: Max 0.018490151 RMS 0.004638982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012128146 RMS 0.003586175 Search for a saddle point. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08808 0.00223 0.01171 0.01219 0.01749 Eigenvalues --- 0.01987 0.02242 0.02920 0.02942 0.03271 Eigenvalues --- 0.03489 0.03698 0.03909 0.04153 0.04384 Eigenvalues --- 0.04521 0.04674 0.04964 0.05434 0.05738 Eigenvalues --- 0.05918 0.06694 0.07235 0.07514 0.07962 Eigenvalues --- 0.08218 0.08550 0.08748 0.09072 0.09083 Eigenvalues --- 0.09508 0.09667 0.11681 0.11969 0.13747 Eigenvalues --- 0.16217 0.19545 0.20236 0.21457 0.22232 Eigenvalues --- 0.22628 0.23768 0.24557 0.24743 0.25108 Eigenvalues --- 0.25150 0.25279 0.25872 0.26777 0.27058 Eigenvalues --- 0.27397 0.27786 0.28307 0.29893 0.30602 Eigenvalues --- 0.31021 0.31218 0.32986 0.34704 0.40560 Eigenvalues --- 0.42925 0.49088 0.67667 Eigenvectors required to have negative eigenvalues: R21 A6 D44 D45 A12 1 -0.50013 0.19534 0.17521 0.15645 0.15148 D23 A39 D8 D47 D60 1 0.14081 0.14032 -0.13902 0.13853 0.13601 RFO step: Lambda0=4.551592019D-03 Lambda=-6.28559028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344597 RMS(Int)= 0.00062588 Iteration 2 RMS(Cart)= 0.00069210 RMS(Int)= 0.00032186 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00032186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84753 -0.00121 0.00000 -0.01246 -0.01204 2.83549 R2 2.67322 0.00314 0.00000 0.01593 0.01613 2.68935 R3 2.01863 0.00009 0.00000 0.00090 0.00090 2.01953 R4 2.08559 -0.00058 0.00000 0.00023 0.00023 2.08582 R5 2.92470 -0.00092 0.00000 -0.00963 -0.00966 2.91503 R6 2.88966 0.00871 0.00000 -0.01267 -0.01263 2.87703 R7 2.94527 0.00248 0.00000 -0.00205 -0.00228 2.94298 R8 2.08576 0.00006 0.00000 -0.00031 -0.00031 2.08545 R9 2.90506 -0.00440 0.00000 -0.01287 -0.01284 2.89222 R10 2.96695 0.01017 0.00000 0.00374 0.00338 2.97033 R11 2.03526 0.00100 0.00000 0.00562 0.00562 2.04088 R12 2.08709 -0.00044 0.00000 -0.00142 -0.00142 2.08567 R13 2.08542 0.00022 0.00000 0.00352 0.00352 2.08895 R14 2.92579 -0.00573 0.00000 -0.00153 -0.00152 2.92427 R15 2.08832 -0.00070 0.00000 -0.00362 -0.00362 2.08470 R16 2.08611 0.00015 0.00000 0.00313 0.00313 2.08924 R17 2.92884 -0.00057 0.00000 -0.01304 -0.01301 2.91583 R18 2.07399 0.00020 0.00000 0.00420 0.00420 2.07819 R19 2.70462 0.00223 0.00000 -0.00055 -0.00043 2.70419 R20 2.01629 0.00359 0.00000 0.01963 0.01963 2.03592 R21 3.47825 -0.01050 0.00000 0.10390 0.10395 3.58220 R22 2.07145 -0.00015 0.00000 -0.00198 -0.00198 2.06947 R23 2.06324 -0.00039 0.00000 -0.00024 -0.00024 2.06300 R24 2.80106 -0.00513 0.00000 -0.00376 -0.00385 2.79721 R25 2.66691 0.00391 0.00000 0.01190 0.01172 2.67863 A1 1.98703 -0.00450 0.00000 -0.00238 -0.00263 1.98441 A2 2.11971 0.00210 0.00000 0.00585 0.00537 2.12508 A3 2.17145 0.00210 0.00000 -0.00811 -0.00847 2.16298 A4 2.02987 -0.00279 0.00000 -0.02248 -0.02260 2.00727 A5 1.96486 -0.00463 0.00000 0.00847 0.00828 1.97314 A6 1.50341 0.01213 0.00000 -0.01230 -0.01231 1.49110 A7 1.90098 0.00317 0.00000 0.02712 0.02727 1.92825 A8 2.01878 -0.00157 0.00000 0.00252 0.00214 2.02092 A9 2.02339 -0.00587 0.00000 -0.01367 -0.01344 2.00995 A10 1.93399 0.00198 0.00000 0.01014 0.01028 1.94427 A11 1.88722 -0.00489 0.00000 0.02660 0.02624 1.91346 A12 1.82146 0.00640 0.00000 -0.03612 -0.03610 1.78536 A13 1.99743 0.00019 0.00000 -0.00736 -0.00759 1.98985 A14 1.92281 -0.00111 0.00000 0.00695 0.00700 1.92980 A15 1.89206 -0.00210 0.00000 -0.00288 -0.00261 1.88944 A16 1.95800 0.00309 0.00000 0.00128 0.00041 1.95842 A17 2.16952 -0.00052 0.00000 -0.00798 -0.00791 2.16161 A18 2.08576 -0.00244 0.00000 -0.00810 -0.00817 2.07759 A19 1.91141 0.00003 0.00000 0.00889 0.00899 1.92040 A20 1.90179 -0.00148 0.00000 -0.00539 -0.00533 1.89646 A21 1.93393 0.00310 0.00000 0.00114 0.00085 1.93478 A22 1.86014 0.00046 0.00000 0.00071 0.00068 1.86082 A23 1.92969 -0.00158 0.00000 -0.00171 -0.00159 1.92810 A24 1.92524 -0.00066 0.00000 -0.00365 -0.00363 1.92161 A25 1.88534 -0.00011 0.00000 0.01053 0.01046 1.89580 A26 1.93520 -0.00043 0.00000 -0.00527 -0.00528 1.92991 A27 1.93003 -0.00020 0.00000 -0.00128 -0.00124 1.92879 A28 1.93593 0.00061 0.00000 -0.00061 -0.00051 1.93543 A29 1.83782 0.00101 0.00000 0.01480 0.01480 1.85262 A30 1.77360 -0.00182 0.00000 -0.00729 -0.00752 1.76608 A31 2.02286 -0.00415 0.00000 0.00197 0.00198 2.02484 A32 1.85957 0.00936 0.00000 0.02787 0.02792 1.88749 A33 1.99889 0.00459 0.00000 0.00960 0.00968 2.00857 A34 1.92619 -0.00276 0.00000 0.00831 0.00834 1.93452 A35 1.87717 -0.00462 0.00000 -0.03599 -0.03593 1.84124 A36 1.90788 0.00092 0.00000 0.02561 0.02562 1.93349 A37 2.05846 0.00167 0.00000 0.02831 0.02871 2.08717 A38 1.91475 0.00817 0.00000 0.03170 0.03177 1.94652 A39 2.20309 -0.00230 0.00000 -0.03120 -0.03284 2.17025 A40 1.44005 0.00074 0.00000 -0.00937 -0.01002 1.43003 A41 1.80194 -0.00860 0.00000 -0.06567 -0.06655 1.73540 A42 2.01136 -0.00053 0.00000 0.00241 0.00242 2.01377 A43 1.86372 -0.00006 0.00000 -0.00863 -0.00809 1.85563 A44 1.91600 0.00310 0.00000 0.00123 0.00122 1.91722 A45 1.86156 0.00174 0.00000 0.00728 0.00709 1.86866 A46 1.98875 0.00101 0.00000 -0.00140 -0.00111 1.98764 A47 1.80516 -0.00608 0.00000 -0.00176 -0.00247 1.80270 A48 1.88052 0.00508 0.00000 0.02054 0.02005 1.90057 A49 1.84529 0.00515 0.00000 0.00572 0.00496 1.85026 A50 3.81537 -0.00031 0.00000 0.00925 0.00922 3.82459 A51 2.12666 -0.00128 0.00000 -0.01705 -0.01712 2.10953 D1 -3.06077 0.00169 0.00000 0.04378 0.04359 -3.01718 D2 1.01160 0.00394 0.00000 0.01722 0.01728 1.02888 D3 -1.02218 0.00573 0.00000 0.03632 0.03626 -0.98592 D4 -0.02186 -0.00121 0.00000 -0.00440 -0.00474 -0.02660 D5 -2.23268 0.00104 0.00000 -0.03097 -0.03104 -2.26372 D6 2.01673 0.00283 0.00000 -0.01187 -0.01207 2.00466 D7 -0.17603 -0.00298 0.00000 -0.04890 -0.04900 -0.22503 D8 -2.92031 -0.00287 0.00000 -0.00721 -0.00718 -2.92749 D9 3.07176 0.00003 0.00000 -0.00003 -0.00042 3.07135 D10 0.32748 0.00015 0.00000 0.04167 0.04140 0.36888 D11 -2.82208 -0.00528 0.00000 0.00068 0.00078 -2.82130 D12 1.43261 -0.00502 0.00000 -0.00208 -0.00201 1.43060 D13 -0.68876 -0.00520 0.00000 0.00527 0.00544 -0.68332 D14 1.18297 -0.00044 0.00000 0.00142 0.00135 1.18432 D15 -0.84553 -0.00017 0.00000 -0.00135 -0.00144 -0.84697 D16 -2.96689 -0.00036 0.00000 0.00600 0.00601 -2.96088 D17 -1.12988 0.00408 0.00000 -0.01617 -0.01612 -1.14600 D18 3.12481 0.00435 0.00000 -0.01893 -0.01891 3.10590 D19 1.00344 0.00417 0.00000 -0.01158 -0.01146 0.99198 D20 1.62966 -0.00212 0.00000 0.00342 0.00337 1.63302 D21 -1.97485 -0.00228 0.00000 0.03653 0.03728 -1.93757 D22 0.08007 -0.00607 0.00000 -0.00598 -0.00622 0.07386 D23 -2.60438 0.00061 0.00000 -0.02762 -0.02781 -2.63219 D24 0.07429 0.00045 0.00000 0.00550 0.00610 0.08040 D25 2.12922 -0.00334 0.00000 -0.03701 -0.03740 2.09182 D26 -0.34730 -0.00220 0.00000 0.00193 0.00184 -0.34546 D27 2.33138 -0.00236 0.00000 0.03505 0.03575 2.36713 D28 -1.89688 -0.00615 0.00000 -0.00746 -0.00775 -1.90463 D29 -3.10269 0.00171 0.00000 0.04358 0.04348 -3.05921 D30 -0.33716 0.00201 0.00000 0.00401 0.00383 -0.33333 D31 -0.90052 -0.00017 0.00000 0.06007 0.06035 -0.84016 D32 1.86501 0.00013 0.00000 0.02050 0.02070 1.88572 D33 1.11125 -0.00162 0.00000 0.05099 0.05081 1.16206 D34 -2.40640 -0.00132 0.00000 0.01142 0.01116 -2.39524 D35 1.16580 0.00067 0.00000 -0.03298 -0.03319 1.13260 D36 -2.99271 0.00109 0.00000 -0.03015 -0.03031 -3.02302 D37 -0.96086 0.00195 0.00000 -0.01593 -0.01607 -0.97693 D38 -2.95285 -0.00038 0.00000 -0.00445 -0.00455 -2.95740 D39 -0.82817 0.00004 0.00000 -0.00162 -0.00167 -0.82984 D40 1.20368 0.00090 0.00000 0.01260 0.01257 1.21625 D41 -0.79917 -0.00331 0.00000 -0.00274 -0.00272 -0.80189 D42 1.32550 -0.00289 0.00000 0.00008 0.00016 1.32567 D43 -2.92583 -0.00203 0.00000 0.01431 0.01440 -2.91143 D44 -0.55954 0.00523 0.00000 -0.02820 -0.02797 -0.58752 D45 -2.73808 0.00324 0.00000 -0.03608 -0.03578 -2.77386 D46 1.45760 0.00486 0.00000 -0.01180 -0.01152 1.44608 D47 -2.63639 -0.00014 0.00000 -0.02328 -0.02329 -2.65968 D48 1.46826 -0.00213 0.00000 -0.03115 -0.03109 1.43716 D49 -0.61925 -0.00051 0.00000 -0.00688 -0.00683 -0.62608 D50 1.44883 0.00184 0.00000 -0.01669 -0.01662 1.43221 D51 -0.72971 -0.00015 0.00000 -0.02457 -0.02442 -0.75413 D52 -2.81721 0.00147 0.00000 -0.00029 -0.00016 -2.81737 D53 -0.35685 -0.00093 0.00000 0.00373 0.00370 -0.35315 D54 -2.48107 -0.00071 0.00000 0.00379 0.00373 -2.47734 D55 1.76576 0.00013 0.00000 0.01459 0.01458 1.78034 D56 -0.35845 0.00036 0.00000 0.01465 0.01461 -0.34385 D57 -2.46437 -0.00068 0.00000 0.01216 0.01221 -2.45216 D58 1.69459 -0.00045 0.00000 0.01221 0.01224 1.70683 D59 -0.77113 0.00318 0.00000 0.00559 0.00559 -0.76553 D60 2.88147 0.00192 0.00000 -0.05284 -0.05190 2.82956 D61 1.11940 0.01206 0.00000 0.03557 0.03557 1.15497 D62 1.42336 -0.00061 0.00000 0.00845 0.00832 1.43168 D63 -1.20723 -0.00187 0.00000 -0.04998 -0.04918 -1.25641 D64 -2.96930 0.00828 0.00000 0.03842 0.03830 -2.93100 D65 -2.73869 -0.00548 0.00000 -0.02554 -0.02556 -2.76425 D66 0.91390 -0.00674 0.00000 -0.08397 -0.08306 0.83084 D67 -0.84816 0.00340 0.00000 0.00443 0.00441 -0.84375 D68 -1.22942 -0.00351 0.00000 0.04040 0.04045 -1.18897 D69 0.68233 -0.00218 0.00000 0.04959 0.04986 0.73220 D70 2.87412 -0.00139 0.00000 0.04248 0.04300 2.91712 D71 2.73391 0.00164 0.00000 -0.01588 -0.01576 2.71815 D72 0.85083 0.00060 0.00000 -0.03924 -0.03905 0.81177 D73 -1.34045 0.00287 0.00000 -0.00493 -0.00585 -1.34631 D74 -2.00445 -0.00204 0.00000 -0.05104 -0.05124 -2.05569 D75 2.11935 -0.00235 0.00000 -0.05315 -0.05352 2.06582 D76 0.01682 -0.00132 0.00000 -0.05400 -0.05427 -0.03745 D77 1.41550 -0.00157 0.00000 0.05471 0.05416 1.46966 D78 -2.58195 0.00135 0.00000 0.05797 0.05767 -2.52428 D79 -0.56828 0.00023 0.00000 0.06492 0.06411 -0.50417 Item Value Threshold Converged? Maximum Force 0.012128 0.000450 NO RMS Force 0.003586 0.000300 NO Maximum Displacement 0.091449 0.001800 NO RMS Displacement 0.023377 0.001200 NO Predicted change in Energy=-9.149785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491980 0.947015 -0.277790 2 6 0 2.112487 1.253625 -1.696732 3 6 0 2.689434 -1.289412 -1.319714 4 6 0 2.971502 -0.379369 -0.087794 5 1 0 2.530905 1.708398 0.471128 6 1 0 1.855201 2.308830 -1.893336 7 1 0 2.990459 -2.333397 -1.126441 8 1 0 3.108913 -0.836390 0.881030 9 6 0 1.013606 0.319258 -2.243486 10 1 0 1.001079 0.355322 -3.346514 11 1 0 0.030311 0.693019 -1.903787 12 6 0 1.229668 -1.132027 -1.751837 13 1 0 0.979662 -1.857285 -2.544614 14 1 0 0.550008 -1.352307 -0.908130 15 6 0 3.602529 -0.647210 -2.426282 16 6 0 3.538706 0.844849 -2.038326 17 6 0 5.492989 -0.633617 -0.999165 18 1 0 3.327912 -0.870337 -3.467534 19 1 0 4.239892 1.590726 -2.374055 20 1 0 6.366488 -0.034898 -1.278118 21 1 0 5.699954 -1.492953 -0.358467 22 8 0 4.928581 -1.159557 -2.262450 23 8 0 4.465804 0.212257 -0.510687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500474 0.000000 3 C 2.475116 2.634777 0.000000 4 C 1.423142 2.448113 1.557360 0.000000 5 H 1.068690 2.254220 3.495585 2.205740 0.000000 6 H 2.206812 1.103769 3.737958 3.425277 2.531360 7 H 3.424878 3.736683 1.103574 2.213001 4.370300 8 H 2.214498 3.464951 2.285710 1.079986 2.641601 9 C 2.538430 1.542569 2.499915 2.994736 3.406029 10 H 3.462651 2.182648 3.108635 3.878349 4.329615 11 H 2.961113 2.166242 3.367804 3.619177 3.595021 12 C 2.844057 2.544355 1.530495 2.523790 3.834423 13 H 3.910203 3.417595 2.178572 3.491078 4.920888 14 H 3.074974 3.139127 2.179564 2.735542 3.897976 15 C 2.896704 2.523023 1.571833 2.436895 3.884875 16 C 2.050746 1.522460 2.406811 2.371709 2.838792 17 C 3.467684 3.933965 2.897023 2.693164 4.052251 18 H 3.765105 3.020632 2.279563 3.433762 4.774741 19 H 2.804262 2.257932 3.436678 3.273694 3.321077 20 H 4.120269 4.464533 3.885391 3.614064 4.561868 21 H 4.031259 4.712173 3.166806 2.959356 4.580366 22 O 3.783324 3.751515 2.432980 3.027866 4.631032 23 O 2.118984 2.833594 2.462728 1.661866 2.635571 6 7 8 9 10 6 H 0.000000 7 H 4.840166 0.000000 8 H 4.377363 2.506990 0.000000 9 C 2.188443 3.491750 3.935535 0.000000 10 H 2.580202 4.014420 4.871886 1.103689 0.000000 11 H 2.437453 4.304176 4.424035 1.105423 1.771410 12 C 3.500116 2.221439 3.248222 1.547460 2.192592 13 H 4.306651 2.506233 4.160646 2.197537 2.353537 14 H 4.009749 2.639317 3.164689 2.189116 3.010844 15 C 3.474962 2.215275 3.349292 2.769477 2.935889 16 C 2.235721 3.351620 3.396164 2.587367 2.896643 17 C 4.763511 3.027888 3.043036 4.745648 5.163845 18 H 3.841104 2.781211 4.354208 2.875664 2.632686 19 H 2.536437 4.303065 4.214924 3.470245 3.600251 20 H 5.120865 4.087013 3.989499 5.450753 5.763518 21 H 5.620632 2.938962 2.946341 5.366495 5.867195 22 O 4.648829 2.534706 3.646518 4.185007 4.346875 23 O 3.622511 3.006019 2.208549 3.864158 4.479588 11 12 13 14 15 11 H 0.000000 12 C 2.189141 0.000000 13 H 2.795706 1.103176 0.000000 14 H 2.333404 1.105578 1.765696 0.000000 15 C 3.850968 2.514039 2.890972 3.481355 0.000000 16 C 3.514254 3.053158 3.755870 3.877777 1.542992 17 C 5.693781 4.357847 4.925028 4.995784 2.368688 18 H 3.970335 2.722999 2.709267 3.807833 1.099730 19 H 4.329850 4.106335 4.748365 4.942229 2.327514 20 H 6.408467 5.273994 5.826062 5.975274 3.054942 21 H 6.269875 4.696297 5.214704 5.181106 3.064365 22 O 5.249163 3.734091 4.020000 4.587290 1.430997 23 O 4.673912 3.717544 4.535753 4.235479 2.270117 16 17 18 19 20 16 C 0.000000 17 C 2.661755 0.000000 18 H 2.242529 3.291875 0.000000 19 H 1.077362 2.899703 2.843280 0.000000 20 H 3.057486 1.095116 3.837245 2.892428 0.000000 21 H 3.599756 1.091690 3.959866 3.962759 1.848229 22 O 2.449414 1.480222 2.024356 2.837394 2.073968 23 O 1.895618 1.417470 3.348098 2.328810 2.064615 21 22 23 21 H 0.000000 22 O 2.081183 0.000000 23 O 2.110459 2.272599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719364 -1.508338 0.467648 2 6 0 1.324291 -0.916031 -0.771166 3 6 0 0.222120 0.894232 0.794153 4 6 0 -0.028467 -0.576508 1.240806 5 1 0 0.736439 -2.560476 0.654225 6 1 0 1.804014 -1.642678 -1.449513 7 1 0 -0.297573 1.609658 1.454425 8 1 0 -0.371186 -0.767616 2.246983 9 6 0 2.279938 0.258029 -0.474786 10 1 0 2.436022 0.858162 -1.387807 11 1 0 3.267197 -0.151935 -0.193343 12 6 0 1.726775 1.143828 0.667144 13 1 0 1.927558 2.210526 0.470071 14 1 0 2.240638 0.904484 1.616333 15 6 0 -0.404314 0.917606 -0.647268 16 6 0 -0.100532 -0.516421 -1.129046 17 6 0 -2.418335 -0.077486 0.103863 18 1 0 -0.051210 1.717946 -1.313736 19 1 0 -0.596289 -0.997769 -1.955628 20 1 0 -3.117395 -0.486555 -0.633197 21 1 0 -2.866161 0.240692 1.047262 22 8 0 -1.814509 1.122898 -0.517047 23 8 0 -1.315127 -0.953886 0.259028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1963275 1.2097631 1.0855869 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7166258552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002806 0.004080 0.000434 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.403312717128E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9999 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 -0.004486664 0.002024845 0.002648943 2 6 0.004603332 -0.001159834 0.001535592 3 6 0.003888657 -0.000194300 0.002852486 4 6 0.001616342 -0.000371413 0.003379660 5 1 -0.001380031 -0.000416795 0.000214291 6 1 0.001525190 0.000205674 0.000438833 7 1 -0.001752830 -0.000800619 -0.001193568 8 1 -0.000502754 -0.000892355 0.000923343 9 6 -0.000614808 -0.000144617 0.000461571 10 1 -0.000147179 0.000278136 0.000156695 11 1 -0.000035632 -0.000462712 -0.000028139 12 6 -0.001356043 0.002072745 -0.001671649 13 1 -0.000353821 0.000091174 -0.000415196 14 1 0.000494612 -0.000106691 0.000361367 15 6 0.001957595 -0.001067009 0.002510274 16 6 -0.007088234 0.001503679 -0.004728837 17 6 -0.001983975 0.001818464 0.001495052 18 1 0.001649260 -0.001401219 -0.000321414 19 1 0.003529369 -0.003533794 0.003351461 20 1 0.000504361 -0.000695279 0.000033374 21 1 -0.000727651 -0.000011985 -0.000212366 22 8 0.000648056 0.003443220 0.000144737 23 8 0.000012847 -0.000179315 -0.011936511 ------------------------------------------------------------------- Cartesian Forces: Max 0.011936511 RMS 0.002433494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008094498 RMS 0.001434626 Search for a saddle point. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07452 0.00249 0.00942 0.01203 0.01783 Eigenvalues --- 0.01987 0.02291 0.02787 0.03043 0.03277 Eigenvalues --- 0.03523 0.03692 0.03945 0.04127 0.04330 Eigenvalues --- 0.04506 0.04680 0.05077 0.05587 0.05738 Eigenvalues --- 0.05891 0.06687 0.07346 0.07502 0.07961 Eigenvalues --- 0.08194 0.08497 0.08609 0.09006 0.09072 Eigenvalues --- 0.09462 0.09640 0.11746 0.11969 0.13657 Eigenvalues --- 0.16314 0.19429 0.20267 0.20844 0.22324 Eigenvalues --- 0.22635 0.23758 0.24349 0.24802 0.25127 Eigenvalues --- 0.25181 0.25297 0.25870 0.26763 0.27148 Eigenvalues --- 0.27516 0.27762 0.28253 0.29928 0.30625 Eigenvalues --- 0.31045 0.31310 0.32939 0.34661 0.40126 Eigenvalues --- 0.42765 0.49238 0.67533 Eigenvectors required to have negative eigenvalues: R21 D44 A6 A39 D47 1 -0.46635 0.17955 0.17098 0.16940 0.15969 D45 D8 D23 A37 D60 1 0.15870 -0.15781 0.15690 -0.14797 0.14773 RFO step: Lambda0=1.549383389D-04 Lambda=-2.38235316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02453119 RMS(Int)= 0.00057616 Iteration 2 RMS(Cart)= 0.00054593 RMS(Int)= 0.00032674 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00032674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83549 0.00258 0.00000 0.01287 0.01295 2.84844 R2 2.68935 0.00229 0.00000 -0.00725 -0.00722 2.68213 R3 2.01953 -0.00020 0.00000 -0.00195 -0.00195 2.01758 R4 2.08582 -0.00024 0.00000 0.00020 0.00020 2.08602 R5 2.91503 0.00008 0.00000 0.00504 0.00495 2.91998 R6 2.87703 -0.00036 0.00000 -0.00724 -0.00694 2.87009 R7 2.94298 0.00263 0.00000 -0.00152 -0.00154 2.94144 R8 2.08545 0.00007 0.00000 -0.00037 -0.00037 2.08508 R9 2.89222 0.00136 0.00000 0.01307 0.01303 2.90525 R10 2.97033 0.00320 0.00000 0.00537 0.00512 2.97545 R11 2.04088 0.00114 0.00000 0.00256 0.00256 2.04344 R12 2.08567 -0.00015 0.00000 -0.00027 -0.00027 2.08540 R13 2.08895 -0.00013 0.00000 -0.00109 -0.00109 2.08786 R14 2.92427 -0.00161 0.00000 -0.00388 -0.00401 2.92026 R15 2.08470 0.00032 0.00000 0.00027 0.00027 2.08497 R16 2.08924 -0.00001 0.00000 -0.00057 -0.00057 2.08867 R17 2.91583 0.00000 0.00000 0.00280 0.00291 2.91874 R18 2.07819 0.00018 0.00000 0.00195 0.00195 2.08014 R19 2.70419 -0.00107 0.00000 -0.00647 -0.00650 2.69769 R20 2.03592 -0.00119 0.00000 0.00106 0.00106 2.03698 R21 3.58220 -0.00809 0.00000 -0.00260 -0.00257 3.57963 R22 2.06947 0.00001 0.00000 -0.00027 -0.00027 2.06920 R23 2.06300 -0.00025 0.00000 0.00258 0.00258 2.06558 R24 2.79721 -0.00307 0.00000 0.00019 0.00019 2.79740 R25 2.67863 -0.00399 0.00000 -0.02142 -0.02138 2.65725 A1 1.98441 -0.00003 0.00000 -0.00171 -0.00181 1.98260 A2 2.12508 0.00009 0.00000 -0.00041 -0.00052 2.12456 A3 2.16298 -0.00013 0.00000 0.00525 0.00522 2.16821 A4 2.00727 -0.00087 0.00000 0.01000 0.01004 2.01731 A5 1.97314 -0.00180 0.00000 -0.02449 -0.02485 1.94829 A6 1.49110 0.00434 0.00000 0.03483 0.03501 1.52611 A7 1.92825 0.00110 0.00000 -0.00430 -0.00427 1.92398 A8 2.02092 -0.00058 0.00000 -0.01785 -0.01824 2.00269 A9 2.00995 -0.00193 0.00000 0.00840 0.00877 2.01872 A10 1.94427 -0.00011 0.00000 -0.00257 -0.00270 1.94158 A11 1.91346 -0.00139 0.00000 -0.00709 -0.00706 1.90641 A12 1.78536 0.00334 0.00000 0.03025 0.03032 1.81568 A13 1.98985 0.00028 0.00000 -0.00316 -0.00316 1.98669 A14 1.92980 0.00016 0.00000 -0.00042 -0.00047 1.92934 A15 1.88944 -0.00205 0.00000 -0.01402 -0.01419 1.87526 A16 1.95842 -0.00094 0.00000 0.00150 0.00107 1.95948 A17 2.16161 0.00094 0.00000 0.01582 0.01578 2.17738 A18 2.07759 -0.00005 0.00000 -0.00107 -0.00142 2.07617 A19 1.92040 -0.00037 0.00000 -0.00659 -0.00648 1.91392 A20 1.89646 0.00025 0.00000 0.00449 0.00476 1.90122 A21 1.93478 0.00057 0.00000 0.00377 0.00313 1.93791 A22 1.86082 0.00000 0.00000 0.00167 0.00159 1.86241 A23 1.92810 -0.00009 0.00000 0.00232 0.00258 1.93069 A24 1.92161 -0.00037 0.00000 -0.00577 -0.00564 1.91597 A25 1.89580 0.00064 0.00000 0.00273 0.00229 1.89810 A26 1.92991 0.00024 0.00000 0.00899 0.00919 1.93910 A27 1.92879 -0.00089 0.00000 -0.01497 -0.01477 1.91401 A28 1.93543 -0.00045 0.00000 -0.00206 -0.00200 1.93343 A29 1.85262 0.00030 0.00000 0.00478 0.00468 1.85730 A30 1.76608 -0.00057 0.00000 0.00257 0.00274 1.76882 A31 2.02484 0.00007 0.00000 -0.01211 -0.01226 2.01258 A32 1.88749 0.00094 0.00000 0.00479 0.00495 1.89244 A33 2.00857 0.00035 0.00000 0.00126 0.00129 2.00986 A34 1.93452 0.00048 0.00000 0.00107 0.00071 1.93524 A35 1.84124 -0.00111 0.00000 0.00280 0.00290 1.84414 A36 1.93349 0.00158 0.00000 0.00200 0.00113 1.93462 A37 2.08717 0.00143 0.00000 0.02912 0.02718 2.11435 A38 1.94652 0.00110 0.00000 -0.01816 -0.01806 1.92845 A39 2.17025 -0.00191 0.00000 0.01290 0.01039 2.18064 A40 1.43003 -0.00177 0.00000 -0.01925 -0.01927 1.41075 A41 1.73540 -0.00207 0.00000 -0.05663 -0.05595 1.67944 A42 2.01377 -0.00005 0.00000 -0.00090 -0.00091 2.01287 A43 1.85563 0.00040 0.00000 -0.00039 -0.00034 1.85529 A44 1.91722 0.00056 0.00000 0.01187 0.01204 1.92927 A45 1.86866 0.00005 0.00000 0.00215 0.00224 1.87089 A46 1.98764 0.00061 0.00000 -0.00445 -0.00451 1.98312 A47 1.80270 -0.00181 0.00000 -0.00955 -0.00985 1.79285 A48 1.90057 -0.00049 0.00000 -0.00685 -0.00732 1.89326 A49 1.85026 0.00420 0.00000 0.02415 0.02409 1.87434 A50 3.82459 -0.00026 0.00000 -0.01224 -0.01248 3.81211 A51 2.10953 0.00002 0.00000 -0.00710 -0.00711 2.10242 D1 -3.01718 0.00085 0.00000 0.00234 0.00209 -3.01509 D2 1.02888 0.00174 0.00000 0.02214 0.02196 1.05084 D3 -0.98592 0.00217 0.00000 0.00067 0.00073 -0.98519 D4 -0.02660 0.00029 0.00000 0.02464 0.02434 -0.00226 D5 -2.26372 0.00118 0.00000 0.04444 0.04421 -2.21951 D6 2.00466 0.00162 0.00000 0.02297 0.02297 2.02764 D7 -0.22503 -0.00035 0.00000 0.01266 0.01247 -0.21256 D8 -2.92749 -0.00016 0.00000 -0.02596 -0.02625 -2.95375 D9 3.07135 0.00019 0.00000 -0.00962 -0.00983 3.06152 D10 0.36888 0.00039 0.00000 -0.04823 -0.04855 0.32033 D11 -2.82130 -0.00191 0.00000 -0.05615 -0.05593 -2.87723 D12 1.43060 -0.00184 0.00000 -0.05706 -0.05693 1.37366 D13 -0.68332 -0.00190 0.00000 -0.05518 -0.05499 -0.73831 D14 1.18432 -0.00013 0.00000 -0.04526 -0.04530 1.13902 D15 -0.84697 -0.00006 0.00000 -0.04617 -0.04630 -0.89327 D16 -2.96088 -0.00012 0.00000 -0.04429 -0.04436 -3.00524 D17 -1.14600 0.00146 0.00000 -0.02289 -0.02279 -1.16879 D18 3.10590 0.00153 0.00000 -0.02379 -0.02380 3.08210 D19 0.99198 0.00148 0.00000 -0.02191 -0.02185 0.97013 D20 1.63302 -0.00214 0.00000 -0.02637 -0.02639 1.60664 D21 -1.93757 -0.00026 0.00000 0.07222 0.07293 -1.86464 D22 0.07386 -0.00115 0.00000 0.00158 0.00173 0.07559 D23 -2.63219 -0.00104 0.00000 -0.00040 -0.00079 -2.63299 D24 0.08040 0.00084 0.00000 0.09819 0.09852 0.17892 D25 2.09182 -0.00005 0.00000 0.02755 0.02732 2.11915 D26 -0.34546 -0.00199 0.00000 -0.01676 -0.01700 -0.36246 D27 2.36713 -0.00011 0.00000 0.08183 0.08232 2.44944 D28 -1.90463 -0.00100 0.00000 0.01119 0.01112 -1.89351 D29 -3.05921 0.00042 0.00000 -0.00756 -0.00746 -3.06667 D30 -0.33333 0.00053 0.00000 0.03368 0.03354 -0.29979 D31 -0.84016 -0.00035 0.00000 -0.01899 -0.01884 -0.85900 D32 1.88572 -0.00024 0.00000 0.02225 0.02216 1.90788 D33 1.16206 -0.00159 0.00000 -0.02286 -0.02296 1.13910 D34 -2.39524 -0.00149 0.00000 0.01838 0.01804 -2.37721 D35 1.13260 0.00103 0.00000 -0.01761 -0.01760 1.11500 D36 -3.02302 0.00103 0.00000 -0.01272 -0.01273 -3.03575 D37 -0.97693 0.00101 0.00000 -0.01051 -0.01049 -0.98742 D38 -2.95740 -0.00002 0.00000 -0.02912 -0.02913 -2.98653 D39 -0.82984 -0.00002 0.00000 -0.02423 -0.02425 -0.85410 D40 1.21625 -0.00004 0.00000 -0.02202 -0.02202 1.19423 D41 -0.80189 -0.00116 0.00000 -0.04239 -0.04235 -0.84425 D42 1.32567 -0.00115 0.00000 -0.03750 -0.03748 1.28819 D43 -2.91143 -0.00118 0.00000 -0.03530 -0.03524 -2.94667 D44 -0.58752 0.00015 0.00000 0.00479 0.00505 -0.58247 D45 -2.77386 0.00009 0.00000 0.00843 0.00858 -2.76528 D46 1.44608 0.00078 0.00000 0.00902 0.00906 1.45514 D47 -2.65968 -0.00163 0.00000 -0.00860 -0.00854 -2.66822 D48 1.43716 -0.00168 0.00000 -0.00496 -0.00501 1.43215 D49 -0.62608 -0.00099 0.00000 -0.00437 -0.00453 -0.63061 D50 1.43221 -0.00066 0.00000 0.00544 0.00545 1.43766 D51 -0.75413 -0.00072 0.00000 0.00908 0.00898 -0.74515 D52 -2.81737 -0.00003 0.00000 0.00968 0.00946 -2.80791 D53 -0.35315 0.00045 0.00000 0.05235 0.05248 -0.30067 D54 -2.47734 0.00002 0.00000 0.04068 0.04080 -2.43655 D55 1.78034 0.00031 0.00000 0.04815 0.04816 1.82851 D56 -0.34385 -0.00012 0.00000 0.03648 0.03648 -0.30737 D57 -2.45216 0.00002 0.00000 0.04808 0.04823 -2.40394 D58 1.70683 -0.00041 0.00000 0.03641 0.03654 1.74337 D59 -0.76553 0.00126 0.00000 0.01813 0.01814 -0.74739 D60 2.82956 -0.00178 0.00000 -0.09068 -0.09055 2.73901 D61 1.15497 0.00179 0.00000 -0.00811 -0.00796 1.14701 D62 1.43168 0.00114 0.00000 0.00559 0.00556 1.43724 D63 -1.25641 -0.00190 0.00000 -0.10323 -0.10313 -1.35954 D64 -2.93100 0.00167 0.00000 -0.02065 -0.02055 -2.95155 D65 -2.76425 0.00029 0.00000 0.01094 0.01081 -2.75344 D66 0.83084 -0.00275 0.00000 -0.09787 -0.09788 0.73296 D67 -0.84375 0.00082 0.00000 -0.01529 -0.01529 -0.85904 D68 -1.18897 0.00007 0.00000 0.04034 0.04025 -1.14872 D69 0.73220 0.00013 0.00000 0.04640 0.04645 0.77865 D70 2.91712 0.00011 0.00000 0.05045 0.05040 2.96752 D71 2.71815 0.00101 0.00000 -0.01109 -0.01157 2.70657 D72 0.81177 -0.00002 0.00000 -0.00637 -0.00645 0.80532 D73 -1.34631 0.00198 0.00000 -0.02083 -0.02080 -1.36711 D74 -2.05569 -0.00127 0.00000 -0.05430 -0.05414 -2.10983 D75 2.06582 -0.00146 0.00000 -0.05421 -0.05412 2.01170 D76 -0.03745 -0.00128 0.00000 -0.04538 -0.04514 -0.08259 D77 1.46966 -0.00029 0.00000 0.02772 0.02772 1.49738 D78 -2.52428 0.00067 0.00000 0.03333 0.03345 -2.49083 D79 -0.50417 -0.00008 0.00000 0.02799 0.02810 -0.47606 Item Value Threshold Converged? Maximum Force 0.008094 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.112748 0.001800 NO RMS Displacement 0.024580 0.001200 NO Predicted change in Energy=-1.254240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480718 0.953964 -0.274368 2 6 0 2.122541 1.255507 -1.707135 3 6 0 2.707149 -1.278390 -1.312202 4 6 0 2.954454 -0.368801 -0.073528 5 1 0 2.488709 1.714924 0.474475 6 1 0 1.869589 2.307918 -1.923895 7 1 0 3.011666 -2.319617 -1.110801 8 1 0 3.104027 -0.829906 0.893069 9 6 0 1.006546 0.320186 -2.224180 10 1 0 0.956881 0.374775 -3.325254 11 1 0 0.033234 0.679224 -1.844123 12 6 0 1.243907 -1.135055 -1.761586 13 1 0 1.005187 -1.846668 -2.570247 14 1 0 0.570635 -1.380994 -0.920247 15 6 0 3.610274 -0.646218 -2.436436 16 6 0 3.540340 0.853735 -2.074743 17 6 0 5.484390 -0.639157 -1.002460 18 1 0 3.318306 -0.892735 -3.468743 19 1 0 4.273406 1.591764 -2.357306 20 1 0 6.383178 -0.067584 -1.256341 21 1 0 5.648028 -1.505078 -0.355794 22 8 0 4.938745 -1.145458 -2.282022 23 8 0 4.466161 0.218203 -0.549234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507328 0.000000 3 C 2.472201 2.630281 0.000000 4 C 1.419321 2.449312 1.556543 0.000000 5 H 1.067655 2.259328 3.492830 2.204345 0.000000 6 H 2.219822 1.103874 3.733267 3.430105 2.546984 7 H 3.420214 3.731979 1.103379 2.210179 4.366246 8 H 2.221175 3.474669 2.285142 1.081342 2.651414 9 C 2.525198 1.545188 2.505834 2.982341 3.380064 10 H 3.459110 2.180083 3.138276 3.888050 4.310502 11 H 2.920581 2.171653 3.356340 3.573079 3.532411 12 C 2.847020 2.547499 1.537390 2.522431 3.830389 13 H 3.910472 3.408362 2.191414 3.495332 4.914886 14 H 3.085062 3.158915 2.174592 2.724714 3.899867 15 C 2.917365 2.522259 1.574540 2.467873 3.912327 16 C 2.091458 1.518786 2.412806 2.417172 2.888959 17 C 3.477096 3.922798 2.866640 2.708612 4.086213 18 H 3.783634 3.024577 2.274403 3.454618 4.799696 19 H 2.821197 2.272006 3.432665 3.286198 3.349522 20 H 4.151750 4.484061 3.870705 3.639495 4.619518 21 H 4.010657 4.677179 3.100786 2.937028 4.586835 22 O 3.805279 3.745148 2.436850 3.068885 4.667198 23 O 2.135154 2.812345 2.432290 1.690008 2.682996 6 7 8 9 10 6 H 0.000000 7 H 4.835240 0.000000 8 H 4.393753 2.498653 0.000000 9 C 2.187714 3.496953 3.929298 0.000000 10 H 2.556146 4.047925 4.884234 1.103544 0.000000 11 H 2.455852 4.289740 4.381720 1.104848 1.771881 12 C 3.503125 2.225237 3.255819 1.545335 2.192494 13 H 4.292499 2.525792 4.175344 2.194316 2.346738 14 H 4.037656 2.622205 3.163841 2.187298 3.002660 15 C 3.466930 2.217183 3.372778 2.785389 2.978745 16 C 2.220093 3.358399 3.439902 2.593669 2.909887 17 C 4.754059 2.991663 3.048859 4.739623 5.188619 18 H 3.837906 2.773068 4.367524 2.892119 2.683934 19 H 2.545400 4.294726 4.218635 3.508135 3.662967 20 H 5.144038 4.057083 3.994237 5.476791 5.824155 21 H 5.592359 2.860754 2.913324 5.325956 5.861604 22 O 4.633981 2.542448 3.680621 4.196861 4.388016 23 O 3.605383 2.978497 2.243698 3.845098 4.477259 11 12 13 14 15 11 H 0.000000 12 C 2.182694 0.000000 13 H 2.802156 1.103319 0.000000 14 H 2.320958 1.105275 1.768669 0.000000 15 C 3.860421 2.508800 2.871492 3.475360 0.000000 16 C 3.519011 3.054007 3.736938 3.891789 1.544530 17 C 5.671122 4.336344 4.896867 4.970118 2.359798 18 H 3.987750 2.697450 2.658534 3.779276 1.100760 19 H 4.367511 4.119259 4.748623 4.961144 2.335503 20 H 6.420670 5.273222 5.815004 5.968556 3.068621 21 H 6.205821 4.637828 5.155236 5.110178 3.036306 22 O 5.252167 3.731325 4.005952 4.581517 1.427557 23 O 4.641134 3.699193 4.508495 4.227316 2.245283 16 17 18 19 20 16 C 0.000000 17 C 2.675415 0.000000 18 H 2.245594 3.292229 0.000000 19 H 1.077922 2.877343 2.884484 0.000000 20 H 3.098441 1.094975 3.868983 2.901154 0.000000 21 H 3.600157 1.093057 3.936117 3.935234 1.848734 22 O 2.448524 1.480321 2.024351 2.817930 2.073697 23 O 1.894260 1.406154 3.327955 2.278804 2.063160 21 22 23 21 H 0.000000 22 O 2.083931 0.000000 23 O 2.098553 2.255097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748427 -1.512782 0.457948 2 6 0 1.319171 -0.893627 -0.792227 3 6 0 0.203030 0.873452 0.804656 4 6 0 0.002269 -0.603698 1.252483 5 1 0 0.806673 -2.562945 0.641400 6 1 0 1.798591 -1.596073 -1.495978 7 1 0 -0.322636 1.570683 1.479185 8 1 0 -0.344214 -0.803690 2.257099 9 6 0 2.278862 0.271946 -0.463537 10 1 0 2.462729 0.869226 -1.373076 11 1 0 3.254600 -0.143587 -0.153767 12 6 0 1.706938 1.160075 0.664377 13 1 0 1.889884 2.227384 0.452967 14 1 0 2.218406 0.938571 1.618825 15 6 0 -0.423629 0.923222 -0.638950 16 6 0 -0.099196 -0.494082 -1.160069 17 6 0 -2.409253 -0.094647 0.129092 18 1 0 -0.071327 1.748305 -1.276755 19 1 0 -0.634621 -1.000111 -1.946942 20 1 0 -3.142266 -0.498609 -0.576938 21 1 0 -2.813438 0.216884 1.095713 22 8 0 -1.833463 1.108605 -0.512781 23 8 0 -1.299299 -0.951754 0.232235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1888596 1.2082091 1.0883935 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.6059143394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005339 -0.002093 -0.004759 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.519888213887E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9999 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 -0.005705092 -0.002124882 0.003324066 2 6 0.004932974 -0.001026080 0.006018408 3 6 -0.002261190 -0.001058793 0.000179673 4 6 -0.000217576 0.005376363 -0.003632549 5 1 -0.000798997 -0.000116745 -0.000137217 6 1 0.000935196 0.000501698 0.001809349 7 1 -0.001575645 -0.000732109 -0.001559099 8 1 -0.000060387 0.000845357 -0.000539640 9 6 0.001593638 0.000405041 -0.001625268 10 1 -0.000457085 -0.000120930 -0.000054459 11 1 0.000120149 0.000512388 0.000101309 12 6 0.001130680 0.000968339 0.000691885 13 1 0.000426921 -0.000046977 0.000275057 14 1 -0.000392469 -0.000353866 -0.000002665 15 6 -0.001493535 -0.000227194 0.000871212 16 6 0.000714820 -0.008202148 0.003613392 17 6 0.002944596 0.000696591 -0.001558402 18 1 0.002324912 -0.001157358 -0.000260823 19 1 0.000970811 -0.003059024 -0.000117269 20 1 0.000888342 -0.001083440 -0.000581478 21 1 -0.000375823 0.000365336 -0.000162591 22 8 0.001618199 0.001331945 -0.001777498 23 8 -0.005263438 0.008306489 -0.004875391 ------------------------------------------------------------------- Cartesian Forces: Max 0.008306489 RMS 0.002472981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008497708 RMS 0.001474141 Search for a saddle point. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06565 0.00343 0.00808 0.01204 0.01793 Eigenvalues --- 0.02007 0.02287 0.02689 0.03045 0.03314 Eigenvalues --- 0.03523 0.03695 0.03942 0.04091 0.04251 Eigenvalues --- 0.04512 0.04683 0.05060 0.05584 0.05730 Eigenvalues --- 0.05877 0.06691 0.07392 0.07493 0.07969 Eigenvalues --- 0.08203 0.08513 0.08716 0.08977 0.09065 Eigenvalues --- 0.09484 0.09671 0.11759 0.11982 0.13602 Eigenvalues --- 0.16319 0.19378 0.20291 0.20711 0.22409 Eigenvalues --- 0.22704 0.23764 0.24301 0.24835 0.25132 Eigenvalues --- 0.25217 0.25321 0.25887 0.26761 0.27168 Eigenvalues --- 0.27583 0.27766 0.28275 0.29975 0.30636 Eigenvalues --- 0.31103 0.31373 0.33015 0.34664 0.40035 Eigenvalues --- 0.42811 0.49282 0.67646 Eigenvectors required to have negative eigenvalues: R21 A39 D8 A6 D44 1 -0.44884 0.20277 -0.19443 0.18726 0.18303 D10 D45 D24 D23 D47 1 -0.16613 0.16469 0.16179 0.16091 0.16012 RFO step: Lambda0=1.065200361D-03 Lambda=-2.05580158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01825910 RMS(Int)= 0.00043384 Iteration 2 RMS(Cart)= 0.00058327 RMS(Int)= 0.00026342 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84844 -0.00202 0.00000 -0.01351 -0.01331 2.83513 R2 2.68213 -0.00318 0.00000 0.00404 0.00414 2.68627 R3 2.01758 -0.00019 0.00000 -0.00089 -0.00089 2.01668 R4 2.08602 -0.00009 0.00000 0.00211 0.00211 2.08813 R5 2.91998 -0.00036 0.00000 -0.00094 -0.00103 2.91895 R6 2.87009 0.00082 0.00000 -0.02118 -0.02114 2.84895 R7 2.94144 0.00120 0.00000 0.00536 0.00524 2.94668 R8 2.08508 -0.00003 0.00000 -0.00115 -0.00115 2.08394 R9 2.90525 -0.00254 0.00000 -0.00667 -0.00660 2.89865 R10 2.97545 0.00168 0.00000 -0.00442 -0.00471 2.97074 R11 2.04344 -0.00085 0.00000 0.00067 0.00067 2.04411 R12 2.08540 0.00007 0.00000 -0.00160 -0.00160 2.08380 R13 2.08786 0.00010 0.00000 0.00171 0.00171 2.08957 R14 2.92026 -0.00122 0.00000 0.00256 0.00261 2.92287 R15 2.08497 -0.00026 0.00000 0.00223 0.00223 2.08720 R16 2.08867 0.00032 0.00000 0.00304 0.00304 2.09171 R17 2.91874 -0.00116 0.00000 -0.00875 -0.00876 2.90998 R18 2.08014 -0.00011 0.00000 0.00036 0.00036 2.08049 R19 2.69769 0.00039 0.00000 0.00290 0.00281 2.70050 R20 2.03698 -0.00140 0.00000 -0.00492 -0.00492 2.03206 R21 3.57963 -0.00850 0.00000 0.04424 0.04425 3.62388 R22 2.06920 0.00030 0.00000 -0.00040 -0.00040 2.06880 R23 2.06558 -0.00044 0.00000 -0.00131 -0.00131 2.06426 R24 2.79740 -0.00055 0.00000 0.00210 0.00214 2.79954 R25 2.65725 0.00350 0.00000 0.01350 0.01362 2.67086 A1 1.98260 -0.00209 0.00000 -0.00135 -0.00126 1.98134 A2 2.12456 0.00071 0.00000 0.00232 0.00226 2.12681 A3 2.16821 0.00122 0.00000 -0.00166 -0.00171 2.16650 A4 2.01731 -0.00095 0.00000 -0.00908 -0.00911 2.00820 A5 1.94829 -0.00092 0.00000 0.00211 0.00209 1.95038 A6 1.52611 0.00373 0.00000 0.00480 0.00474 1.53085 A7 1.92398 0.00059 0.00000 0.00841 0.00847 1.93245 A8 2.00269 -0.00011 0.00000 0.00319 0.00315 2.00583 A9 2.01872 -0.00205 0.00000 -0.01157 -0.01147 2.00726 A10 1.94158 0.00148 0.00000 0.01079 0.01088 1.95246 A11 1.90641 -0.00186 0.00000 0.01061 0.01058 1.91699 A12 1.81568 0.00095 0.00000 -0.01599 -0.01593 1.79975 A13 1.98669 -0.00041 0.00000 -0.01161 -0.01165 1.97504 A14 1.92934 -0.00063 0.00000 0.00717 0.00732 1.93666 A15 1.87526 0.00055 0.00000 -0.00162 -0.00182 1.87343 A16 1.95948 0.00240 0.00000 0.00066 0.00002 1.95951 A17 2.17738 -0.00162 0.00000 -0.01469 -0.01499 2.16240 A18 2.07617 -0.00089 0.00000 -0.00585 -0.00636 2.06981 A19 1.91392 0.00046 0.00000 0.01033 0.01037 1.92429 A20 1.90122 -0.00098 0.00000 -0.00422 -0.00415 1.89707 A21 1.93791 0.00073 0.00000 -0.00774 -0.00799 1.92992 A22 1.86241 0.00001 0.00000 -0.00260 -0.00261 1.85979 A23 1.93069 -0.00043 0.00000 0.00664 0.00682 1.93751 A24 1.91597 0.00016 0.00000 -0.00233 -0.00241 1.91356 A25 1.89810 -0.00081 0.00000 0.01312 0.01317 1.91126 A26 1.93910 -0.00040 0.00000 -0.01061 -0.01057 1.92853 A27 1.91401 0.00062 0.00000 0.00447 0.00445 1.91846 A28 1.93343 0.00085 0.00000 -0.00223 -0.00221 1.93121 A29 1.85730 -0.00017 0.00000 -0.00772 -0.00775 1.84955 A30 1.76882 -0.00116 0.00000 -0.01066 -0.01059 1.75823 A31 2.01258 -0.00088 0.00000 0.00549 0.00527 2.01785 A32 1.89244 0.00358 0.00000 0.02930 0.02941 1.92185 A33 2.00986 0.00192 0.00000 0.00788 0.00793 2.01779 A34 1.93524 -0.00174 0.00000 -0.01099 -0.01107 1.92417 A35 1.84414 -0.00153 0.00000 -0.01872 -0.01869 1.82545 A36 1.93462 0.00112 0.00000 0.03109 0.03092 1.96554 A37 2.11435 0.00093 0.00000 0.02335 0.02309 2.13744 A38 1.92845 0.00007 0.00000 -0.00550 -0.00528 1.92318 A39 2.18064 -0.00201 0.00000 -0.03752 -0.03847 2.14217 A40 1.41075 0.00288 0.00000 0.00274 0.00252 1.41327 A41 1.67944 -0.00304 0.00000 -0.04907 -0.04950 1.62995 A42 2.01287 -0.00029 0.00000 -0.00011 -0.00012 2.01275 A43 1.85529 -0.00081 0.00000 -0.00804 -0.00780 1.84750 A44 1.92927 0.00118 0.00000 0.00591 0.00591 1.93518 A45 1.87089 -0.00002 0.00000 0.00107 0.00099 1.87188 A46 1.98312 -0.00018 0.00000 -0.00199 -0.00185 1.98127 A47 1.79285 0.00004 0.00000 0.00268 0.00235 1.79520 A48 1.89326 -0.00016 0.00000 0.00542 0.00459 1.89785 A49 1.87434 -0.00083 0.00000 -0.00514 -0.00569 1.86866 A50 3.81211 -0.00019 0.00000 0.01760 0.01761 3.82972 A51 2.10242 -0.00020 0.00000 0.01393 0.01394 2.11636 D1 -3.01509 0.00069 0.00000 0.03014 0.03026 -2.98483 D2 1.05084 0.00150 0.00000 0.02424 0.02434 1.07518 D3 -0.98519 0.00229 0.00000 0.03448 0.03448 -0.95071 D4 -0.00226 -0.00047 0.00000 0.02435 0.02437 0.02211 D5 -2.21951 0.00034 0.00000 0.01846 0.01845 -2.20106 D6 2.02764 0.00114 0.00000 0.02870 0.02859 2.05623 D7 -0.21256 -0.00151 0.00000 -0.03319 -0.03322 -0.24577 D8 -2.95375 -0.00112 0.00000 0.02179 0.02153 -2.93221 D9 3.06152 -0.00027 0.00000 -0.02758 -0.02751 3.03401 D10 0.32033 0.00012 0.00000 0.02740 0.02724 0.34757 D11 -2.87723 -0.00173 0.00000 -0.02241 -0.02232 -2.89955 D12 1.37366 -0.00144 0.00000 -0.02268 -0.02261 1.35105 D13 -0.73831 -0.00147 0.00000 -0.01214 -0.01198 -0.75029 D14 1.13902 -0.00019 0.00000 -0.01882 -0.01874 1.12029 D15 -0.89327 0.00010 0.00000 -0.01908 -0.01902 -0.91230 D16 -3.00524 0.00007 0.00000 -0.00854 -0.00839 -3.01364 D17 -1.16879 0.00130 0.00000 -0.02090 -0.02087 -1.18967 D18 3.08210 0.00159 0.00000 -0.02117 -0.02116 3.06094 D19 0.97013 0.00156 0.00000 -0.01062 -0.01053 0.95960 D20 1.60664 -0.00033 0.00000 -0.00925 -0.00965 1.59699 D21 -1.86464 -0.00061 0.00000 0.03329 0.03418 -1.83047 D22 0.07559 -0.00401 0.00000 -0.02149 -0.02152 0.05407 D23 -2.63299 0.00043 0.00000 -0.01642 -0.01688 -2.64987 D24 0.17892 0.00015 0.00000 0.02611 0.02694 0.20586 D25 2.11915 -0.00325 0.00000 -0.02866 -0.02875 2.09039 D26 -0.36246 -0.00086 0.00000 -0.01224 -0.01257 -0.37503 D27 2.44944 -0.00114 0.00000 0.03030 0.03126 2.48070 D28 -1.89351 -0.00454 0.00000 -0.02448 -0.02444 -1.91795 D29 -3.06667 0.00094 0.00000 0.03874 0.03867 -3.02800 D30 -0.29979 0.00034 0.00000 -0.01509 -0.01519 -0.31498 D31 -0.85900 0.00010 0.00000 0.03937 0.03946 -0.81954 D32 1.90788 -0.00051 0.00000 -0.01445 -0.01439 1.89349 D33 1.13910 0.00039 0.00000 0.03416 0.03394 1.17304 D34 -2.37721 -0.00021 0.00000 -0.01966 -0.01991 -2.39712 D35 1.11500 -0.00035 0.00000 -0.02627 -0.02629 1.08871 D36 -3.03575 -0.00008 0.00000 -0.02710 -0.02713 -3.06288 D37 -0.98742 -0.00015 0.00000 -0.04020 -0.04023 -1.02765 D38 -2.98653 -0.00016 0.00000 -0.01228 -0.01229 -2.99882 D39 -0.85410 0.00010 0.00000 -0.01311 -0.01313 -0.86723 D40 1.19423 0.00004 0.00000 -0.02622 -0.02622 1.16800 D41 -0.84425 -0.00083 0.00000 -0.01195 -0.01189 -0.85614 D42 1.28819 -0.00057 0.00000 -0.01278 -0.01273 1.27546 D43 -2.94667 -0.00063 0.00000 -0.02589 -0.02583 -2.97250 D44 -0.58247 0.00188 0.00000 -0.02398 -0.02378 -0.60625 D45 -2.76528 0.00083 0.00000 -0.02932 -0.02908 -2.79436 D46 1.45514 0.00078 0.00000 -0.02990 -0.02990 1.42524 D47 -2.66822 -0.00009 0.00000 -0.03113 -0.03107 -2.69929 D48 1.43215 -0.00114 0.00000 -0.03647 -0.03637 1.39579 D49 -0.63061 -0.00119 0.00000 -0.03705 -0.03719 -0.66780 D50 1.43766 0.00045 0.00000 -0.02017 -0.02001 1.41766 D51 -0.74515 -0.00060 0.00000 -0.02551 -0.02531 -0.77045 D52 -2.80791 -0.00065 0.00000 -0.02609 -0.02613 -2.83404 D53 -0.30067 -0.00092 0.00000 0.01181 0.01189 -0.28878 D54 -2.43655 -0.00043 0.00000 0.01776 0.01778 -2.41877 D55 1.82851 -0.00013 0.00000 0.02422 0.02429 1.85279 D56 -0.30737 0.00036 0.00000 0.03017 0.03017 -0.27719 D57 -2.40394 -0.00028 0.00000 0.02360 0.02370 -2.38024 D58 1.74337 0.00022 0.00000 0.02955 0.02959 1.77296 D59 -0.74739 0.00148 0.00000 0.01636 0.01634 -0.73105 D60 2.73901 0.00107 0.00000 -0.04277 -0.04172 2.69729 D61 1.14701 0.00251 0.00000 0.01011 0.01045 1.15746 D62 1.43724 0.00066 0.00000 0.02011 0.01985 1.45709 D63 -1.35954 0.00025 0.00000 -0.03902 -0.03821 -1.39775 D64 -2.95155 0.00169 0.00000 0.01386 0.01397 -2.93758 D65 -2.75344 -0.00132 0.00000 -0.00724 -0.00739 -2.76083 D66 0.73296 -0.00173 0.00000 -0.06637 -0.06544 0.66752 D67 -0.85904 -0.00029 0.00000 -0.01350 -0.01327 -0.87231 D68 -1.14872 -0.00107 0.00000 0.05491 0.05500 -1.09373 D69 0.77865 -0.00141 0.00000 0.05243 0.05237 0.83101 D70 2.96752 -0.00113 0.00000 0.04290 0.04335 3.01087 D71 2.70657 0.00219 0.00000 0.01197 0.01162 2.71819 D72 0.80532 0.00002 0.00000 -0.02241 -0.02241 0.78291 D73 -1.36711 0.00163 0.00000 0.00961 0.00983 -1.35728 D74 -2.10983 -0.00145 0.00000 -0.06178 -0.06186 -2.17169 D75 2.01170 -0.00063 0.00000 -0.05768 -0.05786 1.95384 D76 -0.08259 -0.00043 0.00000 -0.05720 -0.05734 -0.13993 D77 1.49738 -0.00027 0.00000 0.04717 0.04692 1.54430 D78 -2.49083 0.00024 0.00000 0.05066 0.05053 -2.44030 D79 -0.47606 0.00015 0.00000 0.05261 0.05224 -0.42382 Item Value Threshold Converged? Maximum Force 0.008498 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.075170 0.001800 NO RMS Displacement 0.018101 0.001200 NO Predicted change in Energy=-5.573545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479871 0.960480 -0.282590 2 6 0 2.116834 1.257831 -1.707597 3 6 0 2.709012 -1.279246 -1.313819 4 6 0 2.981275 -0.355294 -0.087584 5 1 0 2.478304 1.718167 0.468935 6 1 0 1.872571 2.314829 -1.917598 7 1 0 2.996152 -2.324703 -1.112143 8 1 0 3.117588 -0.811106 0.883871 9 6 0 0.996244 0.325894 -2.219156 10 1 0 0.918836 0.389077 -3.317319 11 1 0 0.029599 0.678566 -1.814294 12 6 0 1.250233 -1.130348 -1.763978 13 1 0 1.023167 -1.838834 -2.580314 14 1 0 0.569917 -1.395892 -0.932201 15 6 0 3.612500 -0.654836 -2.438613 16 6 0 3.515096 0.841290 -2.087345 17 6 0 5.486035 -0.637262 -0.994096 18 1 0 3.338235 -0.920040 -3.471345 19 1 0 4.276790 1.551986 -2.353883 20 1 0 6.399001 -0.079156 -1.225428 21 1 0 5.623974 -1.517300 -0.361829 22 8 0 4.959684 -1.109660 -2.295822 23 8 0 4.467153 0.230097 -0.538956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500286 0.000000 3 C 2.476351 2.634861 0.000000 4 C 1.421512 2.444151 1.559316 0.000000 5 H 1.067183 2.253854 3.495128 2.204979 0.000000 6 H 2.208240 1.104993 3.739192 3.421657 2.533468 7 H 3.427409 3.736618 1.102771 2.220026 4.371815 8 H 2.214912 3.463772 2.283842 1.081698 2.641605 9 C 2.520741 1.544643 2.515886 2.991315 3.370572 10 H 3.460189 2.186581 3.162600 3.903707 4.305129 11 H 2.903347 2.168751 3.356002 3.572504 3.505718 12 C 2.842196 2.541176 1.533900 2.531306 3.822053 13 H 3.903547 3.398099 2.181564 3.499826 4.905873 14 H 3.102000 3.168033 2.175997 2.758780 3.911839 15 C 2.922419 2.535684 1.572050 2.452653 3.920634 16 C 2.083996 1.507598 2.396828 2.390779 2.894549 17 C 3.477937 3.930900 2.868139 2.678636 4.090837 18 H 3.800172 3.057082 2.275933 3.449087 4.819276 19 H 2.805183 2.273680 3.399343 3.232984 3.351189 20 H 4.162856 4.511871 3.881243 3.612726 4.633908 21 H 4.003880 4.670382 3.075705 2.899883 4.588426 22 O 3.806319 3.746041 2.461426 3.059328 4.668805 23 O 2.132715 2.818858 2.443274 1.659593 2.680618 6 7 8 9 10 6 H 0.000000 7 H 4.841121 0.000000 8 H 4.378329 2.507947 0.000000 9 C 2.194253 3.500111 3.927041 0.000000 10 H 2.564634 4.067265 4.891314 1.102699 0.000000 11 H 2.466692 4.279378 4.362900 1.105754 1.770206 12 C 3.504304 2.213505 3.255770 1.546719 2.198032 13 H 4.291106 2.506844 4.176530 2.194814 2.348967 14 H 4.054302 2.604167 3.182879 2.191473 2.999441 15 C 3.481051 2.219880 3.362776 2.802639 3.019553 16 C 2.213147 3.353183 3.422945 2.574417 2.908247 17 C 4.756555 3.010134 3.027626 4.752543 5.225901 18 H 3.876426 2.766936 4.362163 2.933471 2.755177 19 H 2.559793 4.267396 4.172650 3.504773 3.681904 20 H 5.167092 4.078566 3.968950 5.508298 5.884510 21 H 5.583785 2.849617 2.886598 5.316287 5.874310 22 O 4.626062 2.594781 3.686856 4.216107 4.429235 23 O 3.602585 3.003230 2.220329 3.857390 4.509449 11 12 13 14 15 11 H 0.000000 12 C 2.182808 0.000000 13 H 2.812697 1.104498 0.000000 14 H 2.318061 1.106886 1.765760 0.000000 15 C 3.873617 2.502309 2.850715 3.475018 0.000000 16 C 3.499960 3.020186 3.692667 3.874715 1.539893 17 C 5.672461 4.333344 4.886415 4.974692 2.365813 18 H 4.030934 2.705381 2.645309 3.786459 1.100950 19 H 4.369513 4.086924 4.704784 4.944903 2.306192 20 H 6.441288 5.282504 5.816509 5.983142 3.093188 21 H 6.182920 4.609269 5.117859 5.087588 3.017102 22 O 5.266437 3.747441 4.013577 4.605589 1.429042 23 O 4.638911 3.701359 4.506512 4.241099 2.263236 16 17 18 19 20 16 C 0.000000 17 C 2.695536 0.000000 18 H 2.247003 3.290862 0.000000 19 H 1.075318 2.846771 2.870631 0.000000 20 H 3.147544 1.094762 3.888383 2.904792 0.000000 21 H 3.603848 1.092362 3.905178 3.899192 1.847898 22 O 2.436495 1.481451 2.011693 2.748468 2.068650 23 O 1.917676 1.413359 3.346070 2.253351 2.073384 21 22 23 21 H 0.000000 22 O 2.085133 0.000000 23 O 2.103094 2.263651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750035 -1.517475 0.431147 2 6 0 1.324636 -0.882146 -0.800538 3 6 0 0.202700 0.866050 0.820439 4 6 0 -0.019953 -0.623569 1.224084 5 1 0 0.815335 -2.568260 0.605695 6 1 0 1.794910 -1.583626 -1.513122 7 1 0 -0.306098 1.559168 1.510958 8 1 0 -0.353342 -0.843204 2.229411 9 6 0 2.290253 0.271961 -0.451906 10 1 0 2.503286 0.875810 -1.349642 11 1 0 3.254884 -0.159250 -0.125967 12 6 0 1.703806 1.148358 0.679618 13 1 0 1.878220 2.219252 0.473022 14 1 0 2.219025 0.934767 1.635717 15 6 0 -0.425629 0.943540 -0.618497 16 6 0 -0.075723 -0.454860 -1.160082 17 6 0 -2.411111 -0.097252 0.137604 18 1 0 -0.093151 1.790723 -1.238036 19 1 0 -0.646814 -0.939236 -1.931797 20 1 0 -3.163608 -0.494093 -0.551432 21 1 0 -2.791092 0.223283 1.110294 22 8 0 -1.843379 1.098313 -0.527980 23 8 0 -1.299826 -0.966186 0.224691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1978487 1.2059978 1.0850685 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.6297735994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006876 0.001256 -0.000416 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.557440644121E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 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 -0.003898990 0.001011416 0.002917439 2 6 -0.001005700 0.000446463 0.000175281 3 6 0.002016982 -0.001038248 0.000337855 4 6 0.001481710 -0.000719825 0.000206298 5 1 -0.000185179 0.000151916 0.000007222 6 1 0.000330021 0.000259962 0.001048439 7 1 -0.000700296 -0.000495047 -0.000610327 8 1 0.000033644 -0.000049483 0.000161169 9 6 0.000365549 -0.000274086 0.000530725 10 1 0.000295087 -0.000304913 0.000079568 11 1 0.000096455 0.000272018 -0.000180578 12 6 -0.001931150 0.000176014 -0.000597260 13 1 -0.000000705 0.000220628 0.000087977 14 1 0.000442674 0.000510616 -0.000189623 15 6 -0.000786879 -0.000276714 0.000300012 16 6 0.004252346 -0.001949637 0.001044368 17 6 -0.000682733 0.001300911 -0.000860301 18 1 0.000918770 -0.000538662 -0.000412491 19 1 0.000801737 0.000344524 -0.001222622 20 1 -0.000020883 -0.000142336 0.000128830 21 1 -0.000143655 0.000119075 0.000014742 22 8 -0.000526395 0.000554984 0.002038907 23 8 -0.001152411 0.000420424 -0.005005631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005631 RMS 0.001224858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664398 RMS 0.000722565 Search for a saddle point. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06066 0.00441 0.00686 0.01206 0.01789 Eigenvalues --- 0.02000 0.02290 0.02642 0.03045 0.03308 Eigenvalues --- 0.03525 0.03717 0.03936 0.04086 0.04218 Eigenvalues --- 0.04504 0.04682 0.05054 0.05593 0.05737 Eigenvalues --- 0.05868 0.06688 0.07432 0.07494 0.07964 Eigenvalues --- 0.08166 0.08432 0.08595 0.08944 0.09057 Eigenvalues --- 0.09462 0.09637 0.11780 0.11983 0.13664 Eigenvalues --- 0.16315 0.19342 0.20308 0.20727 0.22469 Eigenvalues --- 0.22746 0.23776 0.24244 0.24861 0.25132 Eigenvalues --- 0.25242 0.25357 0.25897 0.26762 0.27203 Eigenvalues --- 0.27628 0.27810 0.28313 0.30006 0.30636 Eigenvalues --- 0.31116 0.31424 0.32982 0.34667 0.40022 Eigenvalues --- 0.42882 0.49305 0.67652 Eigenvectors required to have negative eigenvalues: R21 A39 D8 A6 D24 1 -0.43159 0.20431 -0.19424 0.19292 0.19067 D44 D10 D23 D45 D47 1 0.17904 -0.17154 0.16550 0.16086 0.15496 RFO step: Lambda0=1.987103077D-04 Lambda=-4.69213424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00988215 RMS(Int)= 0.00008336 Iteration 2 RMS(Cart)= 0.00009615 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83513 0.00169 0.00000 0.00158 0.00159 2.83672 R2 2.68627 0.00202 0.00000 0.01162 0.01165 2.69791 R3 2.01668 0.00011 0.00000 -0.00053 -0.00053 2.01616 R4 2.08813 -0.00002 0.00000 -0.00020 -0.00020 2.08793 R5 2.91895 -0.00028 0.00000 -0.00483 -0.00485 2.91410 R6 2.84895 0.00325 0.00000 0.00843 0.00845 2.85739 R7 2.94668 0.00118 0.00000 0.00360 0.00361 2.95030 R8 2.08394 0.00018 0.00000 -0.00058 -0.00058 2.08336 R9 2.89865 0.00105 0.00000 0.01060 0.01059 2.90924 R10 2.97074 0.00075 0.00000 -0.00559 -0.00560 2.96515 R11 2.04411 0.00017 0.00000 0.00159 0.00159 2.04570 R12 2.08380 -0.00012 0.00000 0.00056 0.00056 2.08436 R13 2.08957 -0.00006 0.00000 -0.00017 -0.00017 2.08940 R14 2.92287 -0.00071 0.00000 -0.00472 -0.00476 2.91811 R15 2.08720 -0.00021 0.00000 -0.00206 -0.00206 2.08514 R16 2.09171 -0.00054 0.00000 -0.00348 -0.00348 2.08823 R17 2.90998 0.00030 0.00000 0.00456 0.00458 2.91455 R18 2.08049 0.00029 0.00000 0.00127 0.00127 2.08176 R19 2.70050 -0.00075 0.00000 0.00090 0.00089 2.70138 R20 2.03206 0.00110 0.00000 0.00174 0.00174 2.03380 R21 3.62388 -0.00466 0.00000 0.01048 0.01049 3.63437 R22 2.06880 -0.00012 0.00000 -0.00049 -0.00049 2.06831 R23 2.06426 -0.00011 0.00000 0.00081 0.00081 2.06508 R24 2.79954 -0.00154 0.00000 -0.00647 -0.00648 2.79306 R25 2.67086 -0.00161 0.00000 -0.00487 -0.00487 2.66600 A1 1.98134 -0.00081 0.00000 0.00087 0.00081 1.98214 A2 2.12681 0.00023 0.00000 -0.00089 -0.00089 2.12592 A3 2.16650 0.00049 0.00000 -0.00136 -0.00137 2.16513 A4 2.00820 -0.00042 0.00000 -0.00808 -0.00806 2.00014 A5 1.95038 -0.00096 0.00000 0.00004 0.00003 1.95041 A6 1.53085 0.00196 0.00000 0.00743 0.00742 1.53826 A7 1.93245 0.00056 0.00000 0.00492 0.00491 1.93736 A8 2.00583 -0.00005 0.00000 -0.00042 -0.00040 2.00544 A9 2.00726 -0.00101 0.00000 -0.00449 -0.00447 2.00279 A10 1.95246 0.00018 0.00000 0.00620 0.00623 1.95869 A11 1.91699 -0.00080 0.00000 0.00599 0.00601 1.92300 A12 1.79975 0.00115 0.00000 -0.00780 -0.00783 1.79192 A13 1.97504 0.00016 0.00000 -0.01092 -0.01094 1.96410 A14 1.93666 -0.00014 0.00000 0.00816 0.00818 1.94484 A15 1.87343 -0.00051 0.00000 -0.00142 -0.00141 1.87202 A16 1.95951 0.00023 0.00000 -0.00613 -0.00631 1.95319 A17 2.16240 -0.00017 0.00000 -0.00471 -0.00488 2.15752 A18 2.06981 -0.00017 0.00000 -0.00317 -0.00338 2.06644 A19 1.92429 -0.00016 0.00000 -0.00109 -0.00107 1.92322 A20 1.89707 -0.00049 0.00000 0.00239 0.00240 1.89947 A21 1.92992 0.00096 0.00000 0.00091 0.00084 1.93076 A22 1.85979 0.00019 0.00000 -0.00135 -0.00136 1.85844 A23 1.93751 -0.00051 0.00000 -0.00289 -0.00286 1.93466 A24 1.91356 -0.00003 0.00000 0.00209 0.00209 1.91565 A25 1.91126 -0.00011 0.00000 0.00219 0.00218 1.91344 A26 1.92853 0.00003 0.00000 -0.00150 -0.00150 1.92703 A27 1.91846 -0.00005 0.00000 -0.00562 -0.00561 1.91285 A28 1.93121 -0.00001 0.00000 -0.00129 -0.00127 1.92995 A29 1.84955 0.00019 0.00000 0.00829 0.00829 1.85784 A30 1.75823 0.00060 0.00000 0.00691 0.00687 1.76510 A31 2.01785 -0.00043 0.00000 0.00164 0.00161 2.01946 A32 1.92185 0.00010 0.00000 -0.00385 -0.00384 1.91801 A33 2.01779 0.00030 0.00000 0.00350 0.00347 2.02126 A34 1.92417 -0.00063 0.00000 -0.00367 -0.00365 1.92052 A35 1.82545 0.00004 0.00000 -0.00488 -0.00487 1.82057 A36 1.96554 -0.00041 0.00000 -0.00109 -0.00119 1.96435 A37 2.13744 0.00056 0.00000 0.00174 0.00171 2.13915 A38 1.92318 -0.00024 0.00000 -0.01335 -0.01335 1.90983 A39 2.14217 -0.00004 0.00000 0.00411 0.00409 2.14626 A40 1.41327 -0.00001 0.00000 -0.00721 -0.00723 1.40604 A41 1.62995 -0.00018 0.00000 0.00409 0.00409 1.63404 A42 2.01275 -0.00002 0.00000 -0.00093 -0.00093 2.01182 A43 1.84750 0.00039 0.00000 0.00490 0.00491 1.85241 A44 1.93518 0.00003 0.00000 -0.00157 -0.00155 1.93363 A45 1.87188 -0.00007 0.00000 0.00128 0.00129 1.87317 A46 1.98127 0.00005 0.00000 0.00149 0.00149 1.98276 A47 1.79520 -0.00040 0.00000 -0.00523 -0.00527 1.78993 A48 1.89785 -0.00007 0.00000 0.00376 0.00366 1.90151 A49 1.86866 0.00107 0.00000 0.00759 0.00756 1.87622 A50 3.82972 -0.00016 0.00000 -0.00343 -0.00343 3.82629 A51 2.11636 -0.00016 0.00000 -0.00472 -0.00474 2.11162 D1 -2.98483 0.00036 0.00000 0.01474 0.01478 -2.97005 D2 1.07518 0.00079 0.00000 0.01476 0.01480 1.08999 D3 -0.95071 0.00121 0.00000 0.01648 0.01650 -0.93421 D4 0.02211 -0.00027 0.00000 0.00375 0.00377 0.02588 D5 -2.20106 0.00017 0.00000 0.00378 0.00379 -2.19727 D6 2.05623 0.00058 0.00000 0.00549 0.00548 2.06171 D7 -0.24577 -0.00066 0.00000 -0.02428 -0.02426 -0.27004 D8 -2.93221 -0.00040 0.00000 0.00932 0.00926 -2.92296 D9 3.03401 0.00001 0.00000 -0.01306 -0.01301 3.02100 D10 0.34757 0.00027 0.00000 0.02055 0.02051 0.36808 D11 -2.89955 -0.00068 0.00000 0.00830 0.00832 -2.89123 D12 1.35105 -0.00054 0.00000 0.00915 0.00916 1.36022 D13 -0.75029 -0.00078 0.00000 0.00451 0.00454 -0.74574 D14 1.12029 0.00021 0.00000 0.01513 0.01514 1.13542 D15 -0.91230 0.00035 0.00000 0.01598 0.01598 -0.89632 D16 -3.01364 0.00012 0.00000 0.01133 0.01136 -3.00228 D17 -1.18967 0.00068 0.00000 0.01513 0.01513 -1.17454 D18 3.06094 0.00082 0.00000 0.01598 0.01597 3.07691 D19 0.95960 0.00059 0.00000 0.01133 0.01135 0.97094 D20 1.59699 -0.00102 0.00000 -0.01471 -0.01472 1.58227 D21 -1.83047 -0.00066 0.00000 0.00340 0.00338 -1.82709 D22 0.05407 -0.00076 0.00000 -0.00067 -0.00070 0.05337 D23 -2.64987 -0.00052 0.00000 -0.02011 -0.02010 -2.66997 D24 0.20586 -0.00016 0.00000 -0.00201 -0.00201 0.20385 D25 2.09039 -0.00026 0.00000 -0.00608 -0.00609 2.08431 D26 -0.37503 -0.00074 0.00000 -0.01769 -0.01767 -0.39270 D27 2.48070 -0.00039 0.00000 0.00041 0.00042 2.48112 D28 -1.91795 -0.00049 0.00000 -0.00366 -0.00366 -1.92161 D29 -3.02800 0.00054 0.00000 0.02927 0.02919 -2.99882 D30 -0.31498 0.00028 0.00000 -0.00276 -0.00277 -0.31775 D31 -0.81954 0.00027 0.00000 0.02417 0.02412 -0.79542 D32 1.89349 0.00001 0.00000 -0.00785 -0.00784 1.88565 D33 1.17304 -0.00007 0.00000 0.02115 0.02107 1.19411 D34 -2.39712 -0.00032 0.00000 -0.01087 -0.01089 -2.40801 D35 1.08871 0.00034 0.00000 -0.00330 -0.00334 1.08537 D36 -3.06288 0.00028 0.00000 -0.00444 -0.00446 -3.06734 D37 -1.02765 0.00050 0.00000 0.00142 0.00140 -1.02625 D38 -2.99882 0.00007 0.00000 0.00140 0.00135 -2.99747 D39 -0.86723 0.00001 0.00000 0.00026 0.00023 -0.86699 D40 1.16800 0.00023 0.00000 0.00612 0.00609 1.17410 D41 -0.85614 -0.00036 0.00000 0.00365 0.00365 -0.85249 D42 1.27546 -0.00042 0.00000 0.00251 0.00253 1.27799 D43 -2.97250 -0.00020 0.00000 0.00837 0.00839 -2.96411 D44 -0.60625 0.00062 0.00000 -0.01284 -0.01285 -0.61910 D45 -2.79436 0.00007 0.00000 -0.02314 -0.02315 -2.81750 D46 1.42524 0.00024 0.00000 -0.01506 -0.01507 1.41017 D47 -2.69929 -0.00018 0.00000 -0.01965 -0.01966 -2.71895 D48 1.39579 -0.00074 0.00000 -0.02994 -0.02995 1.36584 D49 -0.66780 -0.00056 0.00000 -0.02186 -0.02188 -0.68968 D50 1.41766 0.00004 0.00000 -0.01028 -0.01026 1.40740 D51 -0.77045 -0.00051 0.00000 -0.02057 -0.02055 -0.79100 D52 -2.83404 -0.00034 0.00000 -0.01249 -0.01248 -2.84652 D53 -0.28878 -0.00017 0.00000 -0.00563 -0.00564 -0.29443 D54 -2.41877 -0.00012 0.00000 -0.00437 -0.00439 -2.42316 D55 1.85279 -0.00006 0.00000 -0.00839 -0.00839 1.84440 D56 -0.27719 -0.00001 0.00000 -0.00713 -0.00714 -0.28433 D57 -2.38024 -0.00014 0.00000 -0.01049 -0.01049 -2.39073 D58 1.77296 -0.00010 0.00000 -0.00923 -0.00923 1.76373 D59 -0.73105 0.00064 0.00000 0.01270 0.01271 -0.71835 D60 2.69729 0.00016 0.00000 -0.00501 -0.00502 2.69227 D61 1.15746 0.00038 0.00000 -0.00452 -0.00449 1.15297 D62 1.45709 0.00070 0.00000 0.02174 0.02176 1.47885 D63 -1.39775 0.00022 0.00000 0.00403 0.00403 -1.39372 D64 -2.93758 0.00044 0.00000 0.00453 0.00456 -2.93302 D65 -2.76083 0.00047 0.00000 0.01503 0.01506 -2.74577 D66 0.66752 0.00000 0.00000 -0.00268 -0.00267 0.66485 D67 -0.87231 0.00022 0.00000 -0.00219 -0.00214 -0.87446 D68 -1.09373 -0.00086 0.00000 0.01388 0.01392 -1.07980 D69 0.83101 -0.00043 0.00000 0.01812 0.01814 0.84915 D70 3.01087 -0.00041 0.00000 0.01716 0.01719 3.02806 D71 2.71819 -0.00007 0.00000 -0.00645 -0.00642 2.71177 D72 0.78291 0.00037 0.00000 -0.00329 -0.00331 0.77960 D73 -1.35728 0.00038 0.00000 -0.00706 -0.00706 -1.36433 D74 -2.17169 -0.00026 0.00000 -0.01611 -0.01608 -2.18777 D75 1.95384 -0.00041 0.00000 -0.01847 -0.01846 1.93538 D76 -0.13993 -0.00024 0.00000 -0.01817 -0.01814 -0.15807 D77 1.54430 -0.00019 0.00000 0.01458 0.01457 1.55888 D78 -2.44030 -0.00015 0.00000 0.01315 0.01316 -2.42713 D79 -0.42382 -0.00044 0.00000 0.01227 0.01226 -0.41156 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.046033 0.001800 NO RMS Displacement 0.009890 0.001200 NO Predicted change in Energy=-1.379550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479229 0.958502 -0.282241 2 6 0 2.111954 1.258727 -1.706445 3 6 0 2.715513 -1.280554 -1.316611 4 6 0 3.005635 -0.355050 -0.093212 5 1 0 2.473218 1.713846 0.471219 6 1 0 1.865245 2.317360 -1.904437 7 1 0 2.989856 -2.330057 -1.119860 8 1 0 3.139413 -0.813000 0.878525 9 6 0 0.995205 0.326080 -2.217366 10 1 0 0.921821 0.386436 -3.316260 11 1 0 0.025935 0.678058 -1.818465 12 6 0 1.250000 -1.127478 -1.762613 13 1 0 1.019914 -1.834804 -2.577633 14 1 0 0.578408 -1.386920 -0.924296 15 6 0 3.612356 -0.654814 -2.441848 16 6 0 3.511745 0.846342 -2.102514 17 6 0 5.478953 -0.639306 -0.987269 18 1 0 3.346389 -0.932031 -3.474310 19 1 0 4.271797 1.559634 -2.370515 20 1 0 6.399255 -0.087376 -1.202580 21 1 0 5.601551 -1.522079 -0.354913 22 8 0 4.962129 -1.101303 -2.292645 23 8 0 4.462550 0.234329 -0.546814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501127 0.000000 3 C 2.477726 2.638977 0.000000 4 C 1.427675 2.450605 1.561229 0.000000 5 H 1.066904 2.253856 3.495923 2.209612 0.000000 6 H 2.203405 1.104885 3.743459 3.423858 2.525391 7 H 3.431759 3.740877 1.102466 2.225963 4.376255 8 H 2.218432 3.468399 2.284058 1.082537 2.644743 9 C 2.519323 1.542076 2.520335 3.002964 3.367329 10 H 3.458041 2.183760 3.161452 3.908979 4.302772 11 H 2.908141 2.168225 3.364795 3.594778 3.507807 12 C 2.837924 2.537733 1.539505 2.542793 3.815677 13 H 3.898844 3.394327 2.184588 3.507864 4.899032 14 H 3.086480 3.156417 2.175418 2.765301 3.892624 15 C 2.924152 2.540406 1.569088 2.444189 3.923537 16 C 2.095725 1.512067 2.403189 2.395159 2.907784 17 C 3.471081 3.931466 2.855918 2.645268 4.086436 18 H 3.809907 3.073857 2.274893 3.446860 4.830145 19 H 2.817011 2.279574 3.405789 3.233464 3.366619 20 H 4.160228 4.521817 3.873840 3.580364 4.632469 21 H 3.988416 4.662275 3.051625 2.858185 4.576044 22 O 3.801225 3.746581 2.456024 3.036819 4.664621 23 O 2.127907 2.814149 2.437128 1.635763 2.680075 6 7 8 9 10 6 H 0.000000 7 H 4.845493 0.000000 8 H 4.378075 2.513439 0.000000 9 C 2.195471 3.498315 3.934421 0.000000 10 H 2.571335 4.059590 4.894137 1.102994 0.000000 11 H 2.465312 4.280378 4.380725 1.105665 1.769475 12 C 3.502220 2.210526 3.262573 1.544198 2.193959 13 H 4.290484 2.500209 4.181075 2.190850 2.342883 14 H 4.042068 2.596697 3.184068 2.186348 2.997368 15 C 3.489273 2.222971 3.357615 2.803930 3.014593 16 C 2.216775 3.365634 3.432003 2.572321 2.896963 17 C 4.758357 3.011948 2.997467 4.748589 5.219559 18 H 3.900876 2.761345 4.359379 2.948019 2.764392 19 H 2.565711 4.282197 4.179467 3.504449 3.673304 20 H 5.180021 4.081724 3.934985 5.514027 5.890197 21 H 5.576944 2.838825 2.843640 5.301211 5.857634 22 O 4.629110 2.602906 3.669023 4.216583 4.425522 23 O 3.595574 3.012189 2.208887 3.849888 4.497746 11 12 13 14 15 11 H 0.000000 12 C 2.182066 0.000000 13 H 2.806921 1.103408 0.000000 14 H 2.317088 1.105044 1.768913 0.000000 15 C 3.876541 2.503098 2.851591 3.470416 0.000000 16 C 3.501410 3.021090 3.691003 3.870416 1.542316 17 C 5.671132 4.327068 4.882776 4.957645 2.366479 18 H 4.044703 2.713476 2.651700 3.790939 1.101620 19 H 4.371416 4.089177 4.705301 4.941139 2.311651 20 H 6.448598 5.283018 5.820790 5.970639 3.102351 21 H 6.170096 4.590569 5.101929 5.057117 3.010705 22 O 5.268490 3.749869 4.019988 4.601192 1.429511 23 O 4.636544 3.695018 4.500808 4.225813 2.259326 16 17 18 19 20 16 C 0.000000 17 C 2.705703 0.000000 18 H 2.252061 3.289209 0.000000 19 H 1.076239 2.864599 2.878044 0.000000 20 H 3.165348 1.094505 3.897974 2.933052 0.000000 21 H 3.609823 1.092792 3.894169 3.915080 1.847497 22 O 2.435793 1.478024 2.008881 2.750129 2.069209 23 O 1.923225 1.410785 3.343119 2.262455 2.069868 21 22 23 21 H 0.000000 22 O 2.083439 0.000000 23 O 2.102170 2.254200 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749431 -1.514830 0.439381 2 6 0 1.331468 -0.884358 -0.792333 3 6 0 0.194760 0.870109 0.818238 4 6 0 -0.045572 -0.619955 1.217472 5 1 0 0.817960 -2.564101 0.619984 6 1 0 1.804690 -1.595412 -1.493215 7 1 0 -0.303399 1.571960 1.507205 8 1 0 -0.379262 -0.835781 2.224426 9 6 0 2.292333 0.270280 -0.443697 10 1 0 2.503039 0.874649 -1.341994 11 1 0 3.259319 -0.155967 -0.118509 12 6 0 1.703089 1.146964 0.682698 13 1 0 1.880999 2.216020 0.475391 14 1 0 2.208071 0.925725 1.640388 15 6 0 -0.423477 0.944525 -0.621998 16 6 0 -0.066830 -0.451683 -1.171675 17 6 0 -2.405521 -0.098348 0.142293 18 1 0 -0.100062 1.799178 -1.237254 19 1 0 -0.633866 -0.938679 -1.946010 20 1 0 -3.166655 -0.501717 -0.532917 21 1 0 -2.773359 0.227725 1.118288 22 8 0 -1.843037 1.088771 -0.535138 23 8 0 -1.293908 -0.963749 0.217880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2011743 1.2069035 1.0870218 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7663484753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000870 0.001659 -0.000210 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.563762638114E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9999 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 -0.001786923 0.000434209 0.000540994 2 6 0.002074649 -0.000333267 0.000960521 3 6 -0.001033663 -0.000184750 -0.000506575 4 6 -0.001390036 0.000295979 -0.000221901 5 1 -0.000032229 -0.000066005 -0.000066142 6 1 0.000317933 0.000171111 0.000492871 7 1 -0.000023746 -0.000106817 -0.000402816 8 1 -0.000003985 0.000070255 0.000078430 9 6 -0.000314866 0.000318394 -0.000776576 10 1 0.000125011 -0.000114463 -0.000106769 11 1 0.000038941 0.000255368 -0.000022207 12 6 0.001316845 -0.000012613 0.001044594 13 1 -0.000086777 -0.000299944 0.000118095 14 1 -0.000239995 -0.000107837 0.000248392 15 6 -0.000137136 0.000972594 -0.000924789 16 6 -0.000567478 -0.001854078 0.002701456 17 6 0.001616095 -0.000224156 -0.001043618 18 1 0.000696437 0.000013876 -0.000141444 19 1 0.000161235 -0.000599026 -0.000836274 20 1 0.000128285 -0.000095389 -0.000166784 21 1 0.000157033 0.000037211 0.000009810 22 8 0.000560158 -0.001025216 -0.000261733 23 8 -0.001575787 0.002454565 -0.000717536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701456 RMS 0.000814197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943307 RMS 0.000481965 Search for a saddle point. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04656 0.00161 0.00731 0.01207 0.01761 Eigenvalues --- 0.01952 0.02290 0.02503 0.03058 0.03308 Eigenvalues --- 0.03528 0.03726 0.03934 0.04070 0.04128 Eigenvalues --- 0.04499 0.04689 0.05073 0.05596 0.05750 Eigenvalues --- 0.05861 0.06673 0.07453 0.07516 0.07964 Eigenvalues --- 0.08066 0.08371 0.08529 0.08894 0.09071 Eigenvalues --- 0.09417 0.09590 0.11802 0.11994 0.14033 Eigenvalues --- 0.16290 0.19162 0.20373 0.20716 0.22490 Eigenvalues --- 0.22767 0.23813 0.24237 0.24863 0.25134 Eigenvalues --- 0.25248 0.25399 0.25927 0.26756 0.27212 Eigenvalues --- 0.27618 0.27829 0.28339 0.30018 0.30664 Eigenvalues --- 0.31109 0.31433 0.32963 0.34668 0.40013 Eigenvalues --- 0.42929 0.49396 0.67621 Eigenvectors required to have negative eigenvalues: R21 A39 D24 A6 D73 1 -0.40936 0.23951 0.23295 0.20984 -0.19571 D8 D10 D44 A37 D23 1 -0.19494 -0.16026 0.15946 -0.15502 0.14686 RFO step: Lambda0=1.136987216D-04 Lambda=-2.73773122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01738710 RMS(Int)= 0.00024249 Iteration 2 RMS(Cart)= 0.00030577 RMS(Int)= 0.00008130 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83672 -0.00057 0.00000 -0.00555 -0.00557 2.83115 R2 2.69791 -0.00004 0.00000 0.00284 0.00281 2.70073 R3 2.01616 -0.00009 0.00000 -0.00056 -0.00056 2.01559 R4 2.08793 0.00000 0.00000 0.00107 0.00107 2.08900 R5 2.91410 0.00012 0.00000 0.00236 0.00234 2.91644 R6 2.85739 -0.00006 0.00000 -0.00986 -0.00985 2.84755 R7 2.95030 0.00030 0.00000 0.00157 0.00157 2.95186 R8 2.08336 0.00002 0.00000 0.00010 0.00010 2.08345 R9 2.90924 -0.00129 0.00000 -0.00752 -0.00750 2.90174 R10 2.96515 0.00138 0.00000 0.00165 0.00168 2.96683 R11 2.04570 0.00004 0.00000 0.00143 0.00143 2.04713 R12 2.08436 0.00009 0.00000 0.00011 0.00011 2.08446 R13 2.08940 0.00004 0.00000 -0.00123 -0.00123 2.08817 R14 2.91811 0.00019 0.00000 0.00467 0.00465 2.92276 R15 2.08514 0.00012 0.00000 0.00165 0.00165 2.08679 R16 2.08823 0.00036 0.00000 0.00317 0.00317 2.09140 R17 2.91455 -0.00003 0.00000 -0.00399 -0.00398 2.91058 R18 2.08176 -0.00004 0.00000 -0.00053 -0.00053 2.08123 R19 2.70138 0.00077 0.00000 0.00515 0.00515 2.70653 R20 2.03380 -0.00007 0.00000 0.00282 0.00282 2.03662 R21 3.63437 -0.00161 0.00000 0.02064 0.02065 3.65501 R22 2.06831 0.00009 0.00000 -0.00066 -0.00066 2.06765 R23 2.06508 -0.00001 0.00000 0.00037 0.00037 2.06545 R24 2.79306 -0.00023 0.00000 -0.00417 -0.00416 2.78890 R25 2.66600 0.00194 0.00000 0.01319 0.01321 2.67921 A1 1.98214 -0.00062 0.00000 -0.00049 -0.00057 1.98158 A2 2.12592 0.00029 0.00000 0.00133 0.00125 2.12717 A3 2.16513 0.00029 0.00000 -0.00387 -0.00393 2.16120 A4 2.00014 -0.00029 0.00000 -0.00830 -0.00838 1.99176 A5 1.95041 -0.00057 0.00000 0.00827 0.00828 1.95869 A6 1.53826 0.00142 0.00000 0.00466 0.00478 1.54304 A7 1.93736 0.00030 0.00000 0.00580 0.00590 1.94326 A8 2.00544 -0.00020 0.00000 0.00427 0.00434 2.00977 A9 2.00279 -0.00056 0.00000 -0.01568 -0.01586 1.98693 A10 1.95869 0.00033 0.00000 0.00430 0.00425 1.96294 A11 1.92300 -0.00090 0.00000 -0.00825 -0.00829 1.91471 A12 1.79192 0.00076 0.00000 -0.00332 -0.00321 1.78871 A13 1.96410 -0.00004 0.00000 -0.00179 -0.00170 1.96240 A14 1.94484 -0.00024 0.00000 0.00095 0.00097 1.94581 A15 1.87202 0.00013 0.00000 0.00816 0.00801 1.88003 A16 1.95319 0.00058 0.00000 -0.00261 -0.00279 1.95040 A17 2.15752 -0.00019 0.00000 -0.00413 -0.00424 2.15328 A18 2.06644 -0.00025 0.00000 -0.00476 -0.00485 2.06159 A19 1.92322 0.00017 0.00000 0.00103 0.00110 1.92432 A20 1.89947 -0.00034 0.00000 0.00352 0.00367 1.90314 A21 1.93076 0.00004 0.00000 -0.01000 -0.01043 1.92032 A22 1.85844 0.00005 0.00000 0.00210 0.00204 1.86047 A23 1.93466 -0.00019 0.00000 -0.00146 -0.00142 1.93323 A24 1.91565 0.00026 0.00000 0.00547 0.00568 1.92133 A25 1.91344 -0.00007 0.00000 0.00106 0.00067 1.91411 A26 1.92703 -0.00017 0.00000 -0.00137 -0.00125 1.92578 A27 1.91285 0.00006 0.00000 0.00259 0.00276 1.91561 A28 1.92995 0.00009 0.00000 -0.00273 -0.00266 1.92729 A29 1.85784 -0.00003 0.00000 -0.00273 -0.00282 1.85502 A30 1.76510 -0.00057 0.00000 -0.00565 -0.00570 1.75940 A31 2.01946 -0.00019 0.00000 0.00570 0.00569 2.02515 A32 1.91801 0.00111 0.00000 0.00557 0.00559 1.92360 A33 2.02126 0.00056 0.00000 0.00850 0.00849 2.02975 A34 1.92052 -0.00015 0.00000 -0.00072 -0.00068 1.91983 A35 1.82057 -0.00065 0.00000 -0.01263 -0.01261 1.80796 A36 1.96435 0.00048 0.00000 0.00956 0.00946 1.97381 A37 2.13915 0.00011 0.00000 0.00402 0.00408 2.14323 A38 1.90983 0.00056 0.00000 0.00203 0.00202 1.91185 A39 2.14626 -0.00069 0.00000 -0.01220 -0.01218 2.13408 A40 1.40604 0.00068 0.00000 0.00280 0.00276 1.40881 A41 1.63404 -0.00088 0.00000 -0.01107 -0.01109 1.62295 A42 2.01182 -0.00010 0.00000 0.00057 0.00056 2.01238 A43 1.85241 -0.00014 0.00000 0.00279 0.00283 1.85524 A44 1.93363 0.00027 0.00000 -0.00356 -0.00358 1.93006 A45 1.87317 0.00005 0.00000 0.00154 0.00153 1.87470 A46 1.98276 -0.00001 0.00000 -0.00368 -0.00366 1.97910 A47 1.78993 -0.00008 0.00000 0.00352 0.00348 1.79340 A48 1.90151 0.00009 0.00000 0.00210 0.00198 1.90349 A49 1.87622 -0.00017 0.00000 -0.00433 -0.00442 1.87180 A50 3.82629 -0.00002 0.00000 0.00365 0.00343 3.82972 A51 2.11162 0.00015 0.00000 0.00619 0.00623 2.11785 D1 -2.97005 0.00014 0.00000 0.01215 0.01206 -2.95799 D2 1.08999 0.00046 0.00000 0.00387 0.00372 1.09371 D3 -0.93421 0.00056 0.00000 0.01763 0.01762 -0.91659 D4 0.02588 -0.00020 0.00000 -0.01012 -0.01018 0.01570 D5 -2.19727 0.00013 0.00000 -0.01840 -0.01852 -2.21579 D6 2.06171 0.00022 0.00000 -0.00464 -0.00462 2.05709 D7 -0.27004 -0.00015 0.00000 -0.01886 -0.01887 -0.28891 D8 -2.92296 -0.00040 0.00000 0.00708 0.00713 -2.91583 D9 3.02100 0.00019 0.00000 0.00348 0.00336 3.02436 D10 0.36808 -0.00006 0.00000 0.02942 0.02937 0.39744 D11 -2.89123 -0.00059 0.00000 0.04248 0.04254 -2.84868 D12 1.36022 -0.00055 0.00000 0.03733 0.03732 1.39754 D13 -0.74574 -0.00068 0.00000 0.03451 0.03445 -0.71130 D14 1.13542 0.00002 0.00000 0.04212 0.04212 1.17754 D15 -0.89632 0.00006 0.00000 0.03697 0.03689 -0.85942 D16 -3.00228 -0.00007 0.00000 0.03415 0.03402 -2.96826 D17 -1.17454 0.00055 0.00000 0.04502 0.04499 -1.12954 D18 3.07691 0.00059 0.00000 0.03987 0.03977 3.11668 D19 0.97094 0.00046 0.00000 0.03705 0.03690 1.00784 D20 1.58227 -0.00002 0.00000 -0.00140 -0.00143 1.58085 D21 -1.82709 -0.00052 0.00000 0.00211 0.00212 -1.82497 D22 0.05337 -0.00117 0.00000 -0.00859 -0.00859 0.04478 D23 -2.66997 0.00033 0.00000 -0.00752 -0.00755 -2.67752 D24 0.20385 -0.00017 0.00000 -0.00402 -0.00401 0.19985 D25 2.08431 -0.00082 0.00000 -0.01471 -0.01471 2.06960 D26 -0.39270 0.00001 0.00000 -0.01034 -0.01032 -0.40302 D27 2.48112 -0.00049 0.00000 -0.00683 -0.00677 2.47435 D28 -1.92161 -0.00114 0.00000 -0.01753 -0.01748 -1.93909 D29 -2.99882 -0.00008 0.00000 0.01446 0.01454 -2.98428 D30 -0.31775 0.00016 0.00000 -0.00983 -0.00981 -0.32756 D31 -0.79542 -0.00059 0.00000 0.00894 0.00907 -0.78634 D32 1.88565 -0.00035 0.00000 -0.01535 -0.01527 1.87038 D33 1.19411 -0.00042 0.00000 0.01321 0.01322 1.20733 D34 -2.40801 -0.00018 0.00000 -0.01108 -0.01112 -2.41913 D35 1.08537 0.00046 0.00000 0.03108 0.03115 1.11652 D36 -3.06734 0.00042 0.00000 0.02747 0.02744 -3.03990 D37 -1.02625 0.00032 0.00000 0.02489 0.02492 -1.00133 D38 -2.99747 0.00016 0.00000 0.02896 0.02904 -2.96843 D39 -0.86699 0.00012 0.00000 0.02535 0.02533 -0.84166 D40 1.17410 0.00001 0.00000 0.02277 0.02281 1.19691 D41 -0.85249 -0.00007 0.00000 0.03467 0.03476 -0.81772 D42 1.27799 -0.00012 0.00000 0.03107 0.03106 1.30904 D43 -2.96411 -0.00022 0.00000 0.02849 0.02853 -2.93557 D44 -0.61910 0.00074 0.00000 -0.00431 -0.00431 -0.62341 D45 -2.81750 0.00057 0.00000 -0.01421 -0.01417 -2.83167 D46 1.41017 0.00072 0.00000 -0.00574 -0.00574 1.40443 D47 -2.71895 0.00002 0.00000 -0.00790 -0.00792 -2.72687 D48 1.36584 -0.00015 0.00000 -0.01780 -0.01778 1.34806 D49 -0.68968 0.00000 0.00000 -0.00933 -0.00935 -0.69903 D50 1.40740 0.00013 0.00000 -0.01179 -0.01189 1.39551 D51 -0.79100 -0.00004 0.00000 -0.02169 -0.02174 -0.81275 D52 -2.84652 0.00011 0.00000 -0.01323 -0.01332 -2.85983 D53 -0.29443 -0.00038 0.00000 -0.04908 -0.04907 -0.34349 D54 -2.42316 -0.00017 0.00000 -0.04628 -0.04620 -2.46936 D55 1.84440 -0.00026 0.00000 -0.05570 -0.05578 1.78862 D56 -0.28433 -0.00006 0.00000 -0.05290 -0.05291 -0.33724 D57 -2.39073 -0.00015 0.00000 -0.05064 -0.05063 -2.44136 D58 1.76373 0.00006 0.00000 -0.04784 -0.04777 1.71596 D59 -0.71835 0.00023 0.00000 0.00009 0.00011 -0.71823 D60 2.69227 0.00059 0.00000 -0.00632 -0.00627 2.68600 D61 1.15297 0.00107 0.00000 0.00292 0.00299 1.15596 D62 1.47885 -0.00010 0.00000 0.00812 0.00811 1.48696 D63 -1.39372 0.00026 0.00000 0.00171 0.00173 -1.39199 D64 -2.93302 0.00075 0.00000 0.01096 0.01099 -2.92203 D65 -2.74577 -0.00068 0.00000 -0.00311 -0.00310 -2.74887 D66 0.66485 -0.00032 0.00000 -0.00952 -0.00948 0.65537 D67 -0.87446 0.00016 0.00000 -0.00027 -0.00022 -0.87468 D68 -1.07980 -0.00050 0.00000 0.01915 0.01915 -1.06065 D69 0.84915 -0.00068 0.00000 0.01499 0.01496 0.86411 D70 3.02806 -0.00049 0.00000 0.01697 0.01699 3.04505 D71 2.71177 0.00057 0.00000 -0.00369 -0.00377 2.70800 D72 0.77960 -0.00012 0.00000 -0.01463 -0.01460 0.76499 D73 -1.36433 0.00046 0.00000 -0.00390 -0.00391 -1.36825 D74 -2.18777 0.00000 0.00000 -0.01874 -0.01875 -2.20652 D75 1.93538 0.00018 0.00000 -0.02186 -0.02189 1.91349 D76 -0.15807 0.00021 0.00000 -0.02008 -0.02011 -0.17818 D77 1.55888 -0.00016 0.00000 0.02606 0.02601 1.58489 D78 -2.42713 -0.00007 0.00000 0.02029 0.02028 -2.40685 D79 -0.41156 -0.00007 0.00000 0.02252 0.02246 -0.38910 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.100264 0.001800 NO RMS Displacement 0.017433 0.001200 NO Predicted change in Energy=-8.663367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469039 0.954200 -0.277345 2 6 0 2.105048 1.259817 -1.698139 3 6 0 2.717213 -1.279115 -1.320286 4 6 0 3.013997 -0.354575 -0.096695 5 1 0 2.468107 1.706565 0.478693 6 1 0 1.857007 2.321165 -1.882631 7 1 0 2.990405 -2.330207 -1.130247 8 1 0 3.142309 -0.817891 0.874077 9 6 0 1.000151 0.323837 -2.231950 10 1 0 0.964964 0.364054 -3.333706 11 1 0 0.018938 0.682124 -1.871523 12 6 0 1.249550 -1.122384 -1.743685 13 1 0 1.000276 -1.846206 -2.539534 14 1 0 0.586523 -1.359398 -0.889841 15 6 0 3.609603 -0.647707 -2.447136 16 6 0 3.498070 0.848580 -2.099376 17 6 0 5.480295 -0.643665 -0.994389 18 1 0 3.353620 -0.928781 -3.480778 19 1 0 4.262902 1.559770 -2.365357 20 1 0 6.405291 -0.094820 -1.195197 21 1 0 5.591728 -1.534692 -0.371272 22 8 0 4.966619 -1.083511 -2.306153 23 8 0 4.466414 0.237380 -0.540633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498181 0.000000 3 C 2.477299 2.638881 0.000000 4 C 1.429163 2.448892 1.562059 0.000000 5 H 1.066605 2.251664 3.494662 2.208476 0.000000 6 H 2.195478 1.105451 3.744089 3.418740 2.515358 7 H 3.433161 3.740940 1.102517 2.229777 4.376872 8 H 2.217965 3.465411 2.282249 1.083293 2.642679 9 C 2.524970 1.543312 2.519700 3.012496 3.378523 10 H 3.457146 2.185695 3.134365 3.897846 4.312327 11 H 2.935715 2.171553 3.380977 3.632511 3.545620 12 C 2.819487 2.531567 1.535534 2.532859 3.798262 13 H 3.888064 3.402330 2.180833 3.499642 4.887372 14 H 3.044955 3.133616 2.175217 2.744336 3.848814 15 C 2.928307 2.542308 1.569976 2.442385 3.925058 16 C 2.095199 1.506857 2.396623 2.385925 2.905753 17 C 3.483531 3.938376 2.853880 2.640465 4.094732 18 H 3.819697 3.086534 2.279359 3.449213 4.838036 19 H 2.818591 2.278483 3.397145 3.220451 3.366223 20 H 4.175761 4.536528 3.875580 3.574221 4.642016 21 H 3.994320 4.661201 3.037891 2.848292 4.580961 22 O 3.808706 3.748261 2.463742 3.037398 4.667168 23 O 2.138378 2.821568 2.442810 1.630033 2.681559 6 7 8 9 10 6 H 0.000000 7 H 4.846229 0.000000 8 H 4.370940 2.515450 0.000000 9 C 2.201260 3.495542 3.942054 0.000000 10 H 2.594541 4.026995 4.882956 1.103051 0.000000 11 H 2.462737 4.295724 4.420838 1.105014 1.770342 12 C 3.499477 2.205837 3.244677 1.546660 2.195143 13 H 4.304939 2.486154 4.159144 2.191734 2.348874 14 H 4.018246 2.603635 3.152250 2.192174 3.014296 15 C 3.493489 2.224502 3.358241 2.792748 2.967117 16 C 2.215531 3.361788 3.427114 2.555882 2.859190 17 C 4.765230 3.010388 2.997949 4.747559 5.184219 18 H 3.918683 2.760601 4.361389 2.944052 2.720061 19 H 2.569257 4.275121 4.171682 3.491542 3.639207 20 H 5.195810 4.081987 3.930875 5.519572 5.863527 21 H 5.576736 2.824140 2.839781 5.291393 5.812762 22 O 4.630430 2.615804 3.675939 4.209395 4.377734 23 O 3.598907 3.019727 2.206413 3.857851 4.480788 11 12 13 14 15 11 H 0.000000 12 C 2.187921 0.000000 13 H 2.793155 1.104279 0.000000 14 H 2.335308 1.106721 1.769085 0.000000 15 C 3.872034 2.507989 2.872895 3.474289 0.000000 16 C 3.490556 3.011155 3.700620 3.849058 1.540211 17 C 5.688014 4.323173 4.889188 4.946940 2.368540 18 H 4.037922 2.735340 2.695522 3.815130 1.101338 19 H 4.361807 4.081753 4.719718 4.920818 2.303571 20 H 6.468892 5.285678 5.838560 5.962421 3.112702 21 H 6.182314 4.572529 5.087222 5.035050 3.004126 22 O 5.271235 3.759585 4.045744 4.611648 1.432234 23 O 4.663594 3.693847 4.511214 4.210131 2.269859 16 17 18 19 20 16 C 0.000000 17 C 2.716065 0.000000 18 H 2.255692 3.284231 0.000000 19 H 1.077731 2.866483 2.874689 0.000000 20 H 3.187393 1.094154 3.902829 2.949030 0.000000 21 H 3.612441 1.092987 3.878825 3.913802 1.847693 22 O 2.435645 1.475824 2.001362 2.735993 2.069182 23 O 1.934150 1.417777 3.353013 2.262686 2.073175 21 22 23 21 H 0.000000 22 O 2.082808 0.000000 23 O 2.106005 2.260978 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760111 -1.517379 0.425228 2 6 0 1.336381 -0.874233 -0.799037 3 6 0 0.193262 0.860258 0.828389 4 6 0 -0.050858 -0.635955 1.204926 5 1 0 0.824670 -2.568792 0.592586 6 1 0 1.809596 -1.584104 -1.502011 7 1 0 -0.303030 1.556330 1.524608 8 1 0 -0.377955 -0.862044 2.212604 9 6 0 2.286640 0.291733 -0.453578 10 1 0 2.453904 0.924051 -1.341788 11 1 0 3.272100 -0.118764 -0.168244 12 6 0 1.701184 1.125071 0.710444 13 1 0 1.890384 2.200760 0.547568 14 1 0 2.202662 0.862269 1.661384 15 6 0 -0.422178 0.952291 -0.612995 16 6 0 -0.055857 -0.435146 -1.172529 17 6 0 -2.407314 -0.095039 0.143521 18 1 0 -0.111520 1.819426 -1.216746 19 1 0 -0.628961 -0.911257 -1.951229 20 1 0 -3.175977 -0.496009 -0.523975 21 1 0 -2.763485 0.228911 1.124754 22 8 0 -1.845772 1.088899 -0.535461 23 8 0 -1.296805 -0.973945 0.209744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2008515 1.2053139 1.0873260 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7193380461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006533 0.000124 -0.000858 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.556741521740E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9999 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 0.000928129 0.000092152 0.000618079 2 6 -0.001142060 0.000353850 -0.001393278 3 6 0.001516376 -0.000358600 0.000125101 4 6 -0.000321069 -0.001141171 0.001087514 5 1 -0.000307702 0.000112271 0.000119862 6 1 0.000043022 -0.000081140 -0.000125885 7 1 0.000291376 0.000040900 -0.000178416 8 1 0.000292395 0.000209654 0.000052788 9 6 -0.000265645 -0.000415025 0.001190891 10 1 -0.000025458 0.000076985 0.000108189 11 1 0.000078499 -0.000175468 0.000075806 12 6 -0.001550078 -0.000025994 -0.001507255 13 1 -0.000259127 -0.000022248 0.000205529 14 1 0.000271616 0.000521688 -0.000302717 15 6 0.000698396 -0.000098298 0.000438537 16 6 0.002882584 0.000987477 0.000631048 17 6 -0.001624828 0.002045550 0.000890247 18 1 -0.000358807 0.000434474 -0.000131341 19 1 -0.000243571 -0.000448626 -0.000418278 20 1 -0.000076120 0.000095487 -0.000238375 21 1 0.000156213 0.000177428 0.000002727 22 8 -0.001075724 -0.000324902 0.001017479 23 8 0.000091583 -0.002056446 -0.002268249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882584 RMS 0.000830253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545332 RMS 0.000401876 Search for a saddle point. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04692 0.00286 0.00896 0.01212 0.01827 Eigenvalues --- 0.01939 0.02290 0.02488 0.03055 0.03313 Eigenvalues --- 0.03525 0.03722 0.03933 0.04066 0.04133 Eigenvalues --- 0.04501 0.04684 0.05076 0.05596 0.05758 Eigenvalues --- 0.05861 0.06665 0.07449 0.07526 0.07953 Eigenvalues --- 0.08016 0.08345 0.08487 0.08898 0.09094 Eigenvalues --- 0.09402 0.09545 0.11822 0.11988 0.14209 Eigenvalues --- 0.16346 0.19152 0.20411 0.20771 0.22503 Eigenvalues --- 0.22758 0.23819 0.24320 0.24868 0.25134 Eigenvalues --- 0.25251 0.25453 0.25961 0.26756 0.27225 Eigenvalues --- 0.27663 0.27893 0.28350 0.30014 0.30680 Eigenvalues --- 0.31073 0.31432 0.32911 0.34664 0.40018 Eigenvalues --- 0.42997 0.49494 0.67581 Eigenvectors required to have negative eigenvalues: R21 A39 D24 A6 D73 1 -0.41137 0.24613 0.22443 0.20755 -0.19992 D8 D44 A37 D10 D23 1 -0.19686 0.16467 -0.16371 -0.15950 0.15311 RFO step: Lambda0=1.923704923D-06 Lambda=-2.42234599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01048607 RMS(Int)= 0.00009355 Iteration 2 RMS(Cart)= 0.00012463 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83115 0.00130 0.00000 0.00392 0.00390 2.83506 R2 2.70073 0.00060 0.00000 -0.00093 -0.00094 2.69979 R3 2.01559 0.00016 0.00000 0.00081 0.00081 2.01641 R4 2.08900 -0.00007 0.00000 -0.00083 -0.00083 2.08817 R5 2.91644 0.00007 0.00000 -0.00115 -0.00115 2.91528 R6 2.84755 0.00091 0.00000 0.00284 0.00284 2.85039 R7 2.95186 0.00045 0.00000 -0.00119 -0.00118 2.95069 R8 2.08345 0.00000 0.00000 -0.00001 -0.00001 2.08345 R9 2.90174 0.00165 0.00000 0.00415 0.00415 2.90589 R10 2.96683 -0.00032 0.00000 -0.00046 -0.00045 2.96637 R11 2.04713 -0.00001 0.00000 -0.00098 -0.00098 2.04615 R12 2.08446 -0.00010 0.00000 0.00005 0.00005 2.08451 R13 2.08817 -0.00010 0.00000 0.00052 0.00052 2.08869 R14 2.92276 -0.00057 0.00000 -0.00225 -0.00225 2.92051 R15 2.08679 -0.00008 0.00000 -0.00115 -0.00115 2.08563 R16 2.09140 -0.00051 0.00000 -0.00135 -0.00135 2.09005 R17 2.91058 -0.00025 0.00000 0.00325 0.00325 2.91382 R18 2.08123 0.00010 0.00000 0.00000 0.00000 2.08123 R19 2.70653 -0.00099 0.00000 -0.00245 -0.00246 2.70407 R20 2.03662 -0.00037 0.00000 -0.00237 -0.00237 2.03424 R21 3.65501 -0.00172 0.00000 -0.01148 -0.01148 3.64353 R22 2.06765 0.00003 0.00000 0.00096 0.00096 2.06861 R23 2.06545 -0.00013 0.00000 -0.00071 -0.00071 2.06474 R24 2.78890 -0.00011 0.00000 0.00383 0.00384 2.79274 R25 2.67921 -0.00255 0.00000 -0.00828 -0.00827 2.67094 A1 1.98158 0.00016 0.00000 0.00341 0.00332 1.98490 A2 2.12717 -0.00017 0.00000 -0.00171 -0.00172 2.12545 A3 2.16120 0.00004 0.00000 0.00068 0.00068 2.16188 A4 1.99176 0.00016 0.00000 0.00328 0.00327 1.99503 A5 1.95869 -0.00021 0.00000 -0.00202 -0.00200 1.95670 A6 1.54304 -0.00015 0.00000 -0.01059 -0.01056 1.53248 A7 1.94326 -0.00005 0.00000 -0.00172 -0.00171 1.94155 A8 2.00977 -0.00005 0.00000 -0.00071 -0.00071 2.00906 A9 1.98693 0.00030 0.00000 0.01065 0.01060 1.99753 A10 1.96294 -0.00017 0.00000 -0.00253 -0.00254 1.96040 A11 1.91471 0.00011 0.00000 0.00300 0.00299 1.91770 A12 1.78871 0.00003 0.00000 0.00047 0.00048 1.78919 A13 1.96240 0.00020 0.00000 0.00354 0.00356 1.96596 A14 1.94581 0.00000 0.00000 -0.00305 -0.00304 1.94278 A15 1.88003 -0.00019 0.00000 -0.00170 -0.00174 1.87829 A16 1.95040 -0.00036 0.00000 0.00066 0.00057 1.95098 A17 2.15328 0.00008 0.00000 0.00255 0.00251 2.15579 A18 2.06159 0.00039 0.00000 0.00470 0.00468 2.06627 A19 1.92432 -0.00029 0.00000 -0.00147 -0.00145 1.92287 A20 1.90314 0.00010 0.00000 -0.00177 -0.00174 1.90139 A21 1.92032 0.00040 0.00000 0.00637 0.00627 1.92659 A22 1.86047 0.00007 0.00000 -0.00083 -0.00085 1.85962 A23 1.93323 -0.00016 0.00000 0.00038 0.00039 1.93363 A24 1.92133 -0.00014 0.00000 -0.00300 -0.00295 1.91837 A25 1.91411 -0.00010 0.00000 -0.00082 -0.00091 1.91320 A26 1.92578 0.00033 0.00000 0.00144 0.00146 1.92724 A27 1.91561 0.00008 0.00000 -0.00205 -0.00201 1.91360 A28 1.92729 -0.00004 0.00000 0.00301 0.00302 1.93031 A29 1.85502 -0.00010 0.00000 0.00188 0.00187 1.85688 A30 1.75940 0.00069 0.00000 0.00322 0.00322 1.76262 A31 2.02515 -0.00010 0.00000 -0.00015 -0.00015 2.02499 A32 1.92360 -0.00062 0.00000 -0.00802 -0.00802 1.91558 A33 2.02975 -0.00047 0.00000 -0.00809 -0.00808 2.02167 A34 1.91983 -0.00018 0.00000 0.00430 0.00429 1.92412 A35 1.80796 0.00059 0.00000 0.00815 0.00819 1.81616 A36 1.97381 -0.00047 0.00000 -0.00587 -0.00592 1.96789 A37 2.14323 0.00045 0.00000 0.00019 0.00009 2.14332 A38 1.91185 -0.00045 0.00000 0.00191 0.00194 1.91380 A39 2.13408 0.00005 0.00000 0.00038 0.00030 2.13438 A40 1.40881 -0.00020 0.00000 -0.00142 -0.00146 1.40735 A41 1.62295 0.00039 0.00000 0.01713 0.01710 1.64004 A42 2.01238 0.00003 0.00000 -0.00056 -0.00057 2.01181 A43 1.85524 -0.00006 0.00000 -0.00260 -0.00255 1.85269 A44 1.93006 -0.00002 0.00000 0.00014 0.00016 1.93022 A45 1.87470 -0.00003 0.00000 -0.00143 -0.00142 1.87328 A46 1.97910 0.00002 0.00000 0.00451 0.00453 1.98363 A47 1.79340 0.00005 0.00000 -0.00071 -0.00083 1.79257 A48 1.90349 -0.00037 0.00000 -0.00044 -0.00063 1.90285 A49 1.87180 0.00051 0.00000 0.00031 0.00016 1.87195 A50 3.82972 -0.00002 0.00000 -0.00287 -0.00292 3.82680 A51 2.11785 -0.00022 0.00000 -0.00607 -0.00606 2.11179 D1 -2.95799 -0.00012 0.00000 -0.01316 -0.01318 -2.97116 D2 1.09371 0.00001 0.00000 -0.01181 -0.01184 1.08187 D3 -0.91659 -0.00022 0.00000 -0.01847 -0.01849 -0.93509 D4 0.01570 0.00009 0.00000 0.00194 0.00193 0.01763 D5 -2.21579 0.00022 0.00000 0.00329 0.00327 -2.21252 D6 2.05709 -0.00001 0.00000 -0.00338 -0.00338 2.05371 D7 -0.28891 0.00026 0.00000 0.01984 0.01985 -0.26906 D8 -2.91583 -0.00007 0.00000 0.00258 0.00261 -2.91322 D9 3.02436 0.00007 0.00000 0.00466 0.00463 3.02899 D10 0.39744 -0.00026 0.00000 -0.01260 -0.01261 0.38484 D11 -2.84868 -0.00003 0.00000 -0.01525 -0.01523 -2.86392 D12 1.39754 -0.00001 0.00000 -0.01236 -0.01236 1.38518 D13 -0.71130 -0.00015 0.00000 -0.01149 -0.01150 -0.72280 D14 1.17754 -0.00003 0.00000 -0.01658 -0.01657 1.16097 D15 -0.85942 0.00000 0.00000 -0.01369 -0.01370 -0.87312 D16 -2.96826 -0.00014 0.00000 -0.01282 -0.01284 -2.98110 D17 -1.12954 -0.00018 0.00000 -0.02381 -0.02383 -1.15337 D18 3.11668 -0.00015 0.00000 -0.02092 -0.02095 3.09573 D19 1.00784 -0.00030 0.00000 -0.02005 -0.02009 0.98775 D20 1.58085 -0.00035 0.00000 0.00544 0.00538 1.58622 D21 -1.82497 -0.00020 0.00000 -0.01594 -0.01597 -1.84094 D22 0.04478 0.00022 0.00000 0.00827 0.00825 0.05303 D23 -2.67752 -0.00026 0.00000 0.00359 0.00356 -2.67396 D24 0.19985 -0.00011 0.00000 -0.01779 -0.01779 0.18206 D25 2.06960 0.00031 0.00000 0.00642 0.00644 2.07603 D26 -0.40302 -0.00009 0.00000 0.01092 0.01091 -0.39211 D27 2.47435 0.00006 0.00000 -0.01046 -0.01044 2.46391 D28 -1.93909 0.00047 0.00000 0.01374 0.01379 -1.92530 D29 -2.98428 -0.00028 0.00000 -0.01773 -0.01771 -3.00199 D30 -0.32756 -0.00005 0.00000 -0.00209 -0.00208 -0.32964 D31 -0.78634 -0.00006 0.00000 -0.01265 -0.01262 -0.79896 D32 1.87038 0.00017 0.00000 0.00298 0.00301 1.87339 D33 1.20733 -0.00021 0.00000 -0.01314 -0.01315 1.19419 D34 -2.41913 0.00002 0.00000 0.00249 0.00249 -2.41664 D35 1.11652 0.00001 0.00000 -0.01150 -0.01149 1.10503 D36 -3.03990 0.00011 0.00000 -0.00735 -0.00737 -3.04726 D37 -1.00133 0.00023 0.00000 -0.00543 -0.00543 -1.00676 D38 -2.96843 0.00001 0.00000 -0.00989 -0.00986 -2.97829 D39 -0.84166 0.00012 0.00000 -0.00574 -0.00574 -0.84740 D40 1.19691 0.00023 0.00000 -0.00382 -0.00380 1.19311 D41 -0.81772 0.00001 0.00000 -0.01263 -0.01260 -0.83032 D42 1.30904 0.00011 0.00000 -0.00848 -0.00848 1.30057 D43 -2.93557 0.00023 0.00000 -0.00655 -0.00654 -2.94211 D44 -0.62341 -0.00022 0.00000 0.00220 0.00223 -0.62119 D45 -2.83167 -0.00009 0.00000 0.01010 0.01012 -2.82155 D46 1.40443 -0.00033 0.00000 0.00556 0.00554 1.40996 D47 -2.72687 -0.00004 0.00000 0.00640 0.00642 -2.72045 D48 1.34806 0.00009 0.00000 0.01430 0.01432 1.36237 D49 -0.69903 -0.00014 0.00000 0.00976 0.00973 -0.68930 D50 1.39551 -0.00016 0.00000 0.00510 0.00511 1.40062 D51 -0.81275 -0.00002 0.00000 0.01300 0.01300 -0.79975 D52 -2.85983 -0.00026 0.00000 0.00846 0.00842 -2.85141 D53 -0.34349 0.00045 0.00000 0.02184 0.02183 -0.32166 D54 -2.46936 0.00013 0.00000 0.01862 0.01864 -2.45072 D55 1.78862 0.00026 0.00000 0.02455 0.02453 1.81315 D56 -0.33724 -0.00007 0.00000 0.02134 0.02133 -0.31591 D57 -2.44136 0.00016 0.00000 0.02190 0.02189 -2.41947 D58 1.71596 -0.00016 0.00000 0.01868 0.01870 1.73466 D59 -0.71823 0.00010 0.00000 -0.00373 -0.00372 -0.72195 D60 2.68600 -0.00012 0.00000 0.01755 0.01754 2.70354 D61 1.15596 -0.00045 0.00000 -0.00199 -0.00194 1.15402 D62 1.48696 0.00021 0.00000 -0.00635 -0.00633 1.48063 D63 -1.39199 -0.00001 0.00000 0.01493 0.01493 -1.37706 D64 -2.92203 -0.00034 0.00000 -0.00461 -0.00456 -2.92659 D65 -2.74887 0.00053 0.00000 0.00206 0.00209 -2.74678 D66 0.65537 0.00031 0.00000 0.02334 0.02335 0.67871 D67 -0.87468 -0.00002 0.00000 0.00380 0.00386 -0.87082 D68 -1.06065 -0.00052 0.00000 -0.02561 -0.02558 -1.08623 D69 0.86411 -0.00012 0.00000 -0.02371 -0.02373 0.84038 D70 3.04505 -0.00042 0.00000 -0.02604 -0.02599 3.01905 D71 2.70800 -0.00018 0.00000 0.00779 0.00772 2.71572 D72 0.76499 0.00036 0.00000 0.01454 0.01454 0.77953 D73 -1.36825 0.00036 0.00000 0.01684 0.01685 -1.35140 D74 -2.20652 0.00009 0.00000 0.03126 0.03127 -2.17525 D75 1.91349 0.00010 0.00000 0.03422 0.03420 1.94768 D76 -0.17818 0.00007 0.00000 0.03008 0.03008 -0.14810 D77 1.58489 -0.00041 0.00000 -0.03090 -0.03093 1.55395 D78 -2.40685 -0.00037 0.00000 -0.02758 -0.02757 -2.43442 D79 -0.38910 -0.00036 0.00000 -0.02763 -0.02766 -0.41676 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.042368 0.001800 NO RMS Displacement 0.010472 0.001200 NO Predicted change in Energy=-1.224789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479644 0.954379 -0.281934 2 6 0 2.108656 1.258970 -1.703318 3 6 0 2.713536 -1.282215 -1.320073 4 6 0 3.006605 -0.360249 -0.094442 5 1 0 2.482294 1.709202 0.472255 6 1 0 1.861863 2.319462 -1.891730 7 1 0 2.989634 -2.332455 -1.129548 8 1 0 3.133427 -0.820587 0.877365 9 6 0 0.997694 0.325097 -2.226356 10 1 0 0.946103 0.374591 -3.327112 11 1 0 0.021964 0.681875 -1.849103 12 6 0 1.246558 -1.125072 -1.753549 13 1 0 1.003227 -1.842355 -2.556283 14 1 0 0.580094 -1.368293 -0.905070 15 6 0 3.610920 -0.651032 -2.442743 16 6 0 3.505909 0.847541 -2.095182 17 6 0 5.480599 -0.638379 -0.988610 18 1 0 3.352009 -0.922835 -3.478135 19 1 0 4.266499 1.556934 -2.372781 20 1 0 6.395386 -0.078099 -1.206636 21 1 0 5.613484 -1.521749 -0.359481 22 8 0 4.961040 -1.100697 -2.292594 23 8 0 4.460926 0.230505 -0.538042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500247 0.000000 3 C 2.476851 2.640148 0.000000 4 C 1.428667 2.452889 1.561435 0.000000 5 H 1.067036 2.252872 3.494924 2.208773 0.000000 6 H 2.199215 1.105010 3.744892 3.423672 2.519082 7 H 3.432465 3.742148 1.102512 2.227404 4.377004 8 H 2.218538 3.469098 2.284326 1.082776 2.643468 9 C 2.524470 1.542701 2.519706 3.008401 3.376727 10 H 3.458470 2.184116 3.145955 3.903308 4.310019 11 H 2.927536 2.169926 3.373734 3.615652 3.535157 12 C 2.830242 2.535625 1.537732 2.536800 3.809771 13 H 3.895407 3.401138 2.183376 3.502973 4.896248 14 H 3.064538 3.142644 2.175135 2.749768 3.871223 15 C 2.919970 2.540011 1.569738 2.442185 3.916850 16 C 2.086266 1.508359 2.400939 2.389774 2.895165 17 C 3.470159 3.934557 2.860250 2.645286 4.078614 18 H 3.807973 3.075089 2.279042 3.447489 4.825930 19 H 2.815593 2.278870 3.403036 3.233226 3.361667 20 H 4.153808 4.517798 3.875407 3.577767 4.617944 21 H 3.994768 4.671414 3.064279 2.866207 4.575497 22 O 3.797818 3.748515 2.455610 3.033142 4.656619 23 O 2.124868 2.819358 2.439931 1.631202 2.668750 6 7 8 9 10 6 H 0.000000 7 H 4.846970 0.000000 8 H 4.375462 2.516768 0.000000 9 C 2.199148 3.497628 3.937897 0.000000 10 H 2.584852 4.041461 4.887787 1.103076 0.000000 11 H 2.463481 4.290805 4.401389 1.105286 1.770019 12 C 3.501786 2.210309 3.251875 1.545468 2.194394 13 H 4.301117 2.494310 4.167937 2.192426 2.347827 14 H 4.026905 2.604972 3.161734 2.188094 3.006309 15 C 3.490938 2.222085 3.358551 2.797964 2.989191 16 C 2.216040 3.363237 3.428911 2.565404 2.879920 17 C 4.760220 3.015736 3.004044 4.749394 5.201572 18 H 3.905087 2.763007 4.362180 2.943991 2.737609 19 H 2.568099 4.278243 4.183289 3.496277 3.651535 20 H 5.174020 4.084998 3.941412 5.507947 5.864813 21 H 5.583667 2.852164 2.858688 5.310516 5.846998 22 O 4.632826 2.599298 3.669779 4.212528 4.400730 23 O 3.598797 3.013858 2.206904 3.854001 4.489282 11 12 13 14 15 11 H 0.000000 12 C 2.184907 0.000000 13 H 2.799057 1.103670 0.000000 14 H 2.325058 1.106005 1.769260 0.000000 15 C 3.874229 2.507969 2.869181 3.473442 0.000000 16 C 3.496552 3.018705 3.702914 3.858325 1.541929 17 C 5.681568 4.330023 4.894284 4.955270 2.368620 18 H 4.039559 2.729106 2.685536 3.808228 1.101339 19 H 4.365323 4.086153 4.715695 4.929574 2.304299 20 H 6.450646 5.282584 5.831768 5.964323 3.099913 21 H 6.191932 4.601176 5.116951 5.065198 3.018011 22 O 5.269603 3.753470 4.035328 4.603207 1.430932 23 O 4.650483 3.694212 4.508406 4.213278 2.264399 16 17 18 19 20 16 C 0.000000 17 C 2.707740 0.000000 18 H 2.251771 3.287787 0.000000 19 H 1.076474 2.865199 2.864848 0.000000 20 H 3.161550 1.094661 3.890428 2.926668 0.000000 21 H 3.614977 1.092613 3.898585 3.917401 1.847475 22 O 2.439673 1.477854 2.006520 2.748057 2.069386 23 O 1.928075 1.413402 3.347243 2.272330 2.069877 21 22 23 21 H 0.000000 22 O 2.083241 0.000000 23 O 2.104915 2.258465 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745798 -1.513657 0.436551 2 6 0 1.333380 -0.884883 -0.792323 3 6 0 0.196437 0.871140 0.818307 4 6 0 -0.049414 -0.618631 1.216074 5 1 0 0.804583 -2.564343 0.613104 6 1 0 1.805695 -1.601426 -1.488406 7 1 0 -0.302612 1.575507 1.504128 8 1 0 -0.377670 -0.834635 2.225031 9 6 0 2.290676 0.275377 -0.449821 10 1 0 2.479397 0.890028 -1.346127 11 1 0 3.266810 -0.143254 -0.143930 12 6 0 1.705886 1.136427 0.692581 13 1 0 1.894439 2.207885 0.506808 14 1 0 2.207075 0.892352 1.647822 15 6 0 -0.420552 0.944539 -0.623225 16 6 0 -0.062090 -0.452737 -1.167901 17 6 0 -2.407601 -0.096439 0.137275 18 1 0 -0.101371 1.797452 -1.242588 19 1 0 -0.629271 -0.928122 -1.949638 20 1 0 -3.161352 -0.501632 -0.545338 21 1 0 -2.785503 0.228496 1.109598 22 8 0 -1.841105 1.091850 -0.534368 23 8 0 -1.295813 -0.964990 0.222422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2017540 1.2063123 1.0873378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7690545020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005620 0.000171 0.001331 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.567979796688E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001412314 0.001207502 0.000302739 2 6 0.000118326 -0.000025498 0.000194878 3 6 0.000006886 -0.000237024 -0.000220242 4 6 0.000034642 -0.000883797 0.000205525 5 1 -0.000197097 0.000024450 0.000025203 6 1 0.000073796 0.000033919 0.000061887 7 1 -0.000117407 -0.000090378 -0.000266953 8 1 0.000082739 0.000030031 0.000059026 9 6 -0.000137563 0.000052078 0.000128911 10 1 0.000036313 -0.000013556 -0.000007811 11 1 0.000045213 0.000042295 0.000019949 12 6 0.000205244 0.000104083 0.000058809 13 1 -0.000129783 -0.000070081 0.000104472 14 1 0.000012036 0.000061931 -0.000073099 15 6 0.000129568 0.000189764 0.000223158 16 6 0.000729254 -0.000732586 0.000526445 17 6 0.000214406 0.000323656 -0.000095367 18 1 0.000167692 -0.000052082 -0.000029444 19 1 0.000167736 -0.000217525 0.000100631 20 1 -0.000006028 -0.000046391 -0.000035499 21 1 0.000034427 -0.000005225 -0.000090145 22 8 -0.000223026 0.000006070 0.000382533 23 8 0.000164941 0.000298367 -0.001575608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575608 RMS 0.000368244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139057 RMS 0.000258939 Search for a saddle point. Step number 86 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 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 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 --- -0.03971 0.00210 0.00848 0.01206 0.01809 Eigenvalues --- 0.01918 0.02301 0.02464 0.03059 0.03327 Eigenvalues --- 0.03535 0.03705 0.03944 0.04061 0.04136 Eigenvalues --- 0.04501 0.04686 0.05116 0.05599 0.05770 Eigenvalues --- 0.05861 0.06666 0.07451 0.07574 0.07961 Eigenvalues --- 0.08055 0.08365 0.08530 0.08904 0.09103 Eigenvalues --- 0.09410 0.09590 0.11869 0.11980 0.14362 Eigenvalues --- 0.16388 0.19085 0.20449 0.20825 0.22477 Eigenvalues --- 0.22762 0.23832 0.24359 0.24866 0.25135 Eigenvalues --- 0.25250 0.25467 0.25997 0.26757 0.27222 Eigenvalues --- 0.27653 0.27850 0.28348 0.30029 0.30717 Eigenvalues --- 0.31096 0.31471 0.32948 0.34692 0.40295 Eigenvalues --- 0.43073 0.49575 0.67771 Eigenvectors required to have negative eigenvalues: R21 A39 D8 A6 D73 1 -0.43464 0.25480 -0.19023 0.18860 -0.17753 A37 D24 D44 D10 D23 1 -0.17696 0.17347 0.16980 -0.16437 0.16163 RFO step: Lambda0=4.537111243D-05 Lambda=-3.65534456D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381870 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 -0.00006 0.00000 -0.00049 -0.00049 2.83457 R2 2.69979 0.00114 0.00000 0.00512 0.00512 2.70491 R3 2.01641 0.00003 0.00000 0.00014 0.00014 2.01655 R4 2.08817 0.00001 0.00000 0.00011 0.00011 2.08828 R5 2.91528 -0.00010 0.00000 -0.00156 -0.00156 2.91372 R6 2.85039 0.00100 0.00000 -0.00158 -0.00157 2.84881 R7 2.95069 0.00026 0.00000 0.00070 0.00070 2.95139 R8 2.08345 0.00001 0.00000 -0.00007 -0.00007 2.08337 R9 2.90589 -0.00011 0.00000 0.00054 0.00054 2.90644 R10 2.96637 0.00046 0.00000 -0.00167 -0.00168 2.96470 R11 2.04615 0.00005 0.00000 0.00037 0.00037 2.04652 R12 2.08451 0.00001 0.00000 0.00017 0.00017 2.08468 R13 2.08869 -0.00002 0.00000 -0.00019 -0.00019 2.08850 R14 2.92051 -0.00013 0.00000 -0.00042 -0.00042 2.92009 R15 2.08563 0.00000 0.00000 0.00013 0.00013 2.08576 R16 2.09005 -0.00008 0.00000 -0.00002 -0.00002 2.09003 R17 2.91382 -0.00004 0.00000 0.00015 0.00015 2.91398 R18 2.08123 0.00000 0.00000 0.00043 0.00043 2.08166 R19 2.70407 -0.00006 0.00000 0.00026 0.00026 2.70433 R20 2.03424 -0.00005 0.00000 -0.00016 -0.00016 2.03409 R21 3.64353 -0.00100 0.00000 0.01164 0.01164 3.65518 R22 2.06861 -0.00002 0.00000 0.00016 0.00016 2.06877 R23 2.06474 -0.00004 0.00000 -0.00005 -0.00005 2.06469 R24 2.79274 -0.00048 0.00000 -0.00075 -0.00075 2.79199 R25 2.67094 -0.00024 0.00000 -0.00176 -0.00176 2.66918 A1 1.98490 -0.00032 0.00000 0.00221 0.00222 1.98711 A2 2.12545 0.00009 0.00000 -0.00066 -0.00067 2.12478 A3 2.16188 0.00020 0.00000 -0.00194 -0.00194 2.15994 A4 1.99503 -0.00014 0.00000 -0.00379 -0.00379 1.99123 A5 1.95670 -0.00035 0.00000 0.00175 0.00175 1.95845 A6 1.53248 0.00077 0.00000 -0.00297 -0.00297 1.52950 A7 1.94155 0.00012 0.00000 0.00315 0.00315 1.94470 A8 2.00906 -0.00003 0.00000 0.00165 0.00164 2.01070 A9 1.99753 -0.00031 0.00000 -0.00123 -0.00123 1.99629 A10 1.96040 0.00012 0.00000 0.00384 0.00384 1.96423 A11 1.91770 -0.00039 0.00000 0.00050 0.00051 1.91820 A12 1.78919 0.00045 0.00000 -0.00466 -0.00466 1.78453 A13 1.96596 0.00001 0.00000 -0.00285 -0.00286 1.96311 A14 1.94278 -0.00009 0.00000 0.00070 0.00071 1.94348 A15 1.87829 -0.00009 0.00000 0.00236 0.00235 1.88065 A16 1.95098 0.00002 0.00000 -0.00336 -0.00338 1.94760 A17 2.15579 0.00000 0.00000 -0.00266 -0.00268 2.15312 A18 2.06627 0.00000 0.00000 0.00056 0.00052 2.06679 A19 1.92287 -0.00001 0.00000 0.00008 0.00008 1.92296 A20 1.90139 -0.00017 0.00000 0.00065 0.00066 1.90205 A21 1.92659 0.00022 0.00000 -0.00152 -0.00153 1.92506 A22 1.85962 0.00005 0.00000 0.00031 0.00031 1.85993 A23 1.93363 -0.00019 0.00000 -0.00063 -0.00063 1.93300 A24 1.91837 0.00008 0.00000 0.00120 0.00121 1.91959 A25 1.91320 0.00003 0.00000 0.00186 0.00185 1.91505 A26 1.92724 0.00000 0.00000 -0.00039 -0.00039 1.92686 A27 1.91360 0.00002 0.00000 -0.00024 -0.00023 1.91337 A28 1.93031 -0.00003 0.00000 0.00028 0.00028 1.93059 A29 1.85688 -0.00003 0.00000 -0.00087 -0.00087 1.85602 A30 1.76262 0.00010 0.00000 0.00069 0.00068 1.76330 A31 2.02499 -0.00032 0.00000 0.00240 0.00240 2.02739 A32 1.91558 0.00046 0.00000 -0.00080 -0.00080 1.91478 A33 2.02167 0.00016 0.00000 -0.00048 -0.00048 2.02119 A34 1.92412 -0.00021 0.00000 0.00188 0.00189 1.92601 A35 1.81616 -0.00015 0.00000 -0.00347 -0.00347 1.81268 A36 1.96789 -0.00008 0.00000 0.00208 0.00208 1.96997 A37 2.14332 0.00011 0.00000 0.00524 0.00524 2.14856 A38 1.91380 0.00058 0.00000 0.00132 0.00132 1.91512 A39 2.13438 -0.00005 0.00000 -0.00669 -0.00670 2.12769 A40 1.40735 -0.00001 0.00000 -0.00267 -0.00267 1.40468 A41 1.64004 -0.00050 0.00000 -0.00262 -0.00263 1.63741 A42 2.01181 -0.00002 0.00000 -0.00034 -0.00034 2.01147 A43 1.85269 0.00009 0.00000 0.00034 0.00035 1.85303 A44 1.93022 0.00011 0.00000 -0.00118 -0.00118 1.92904 A45 1.87328 -0.00001 0.00000 -0.00085 -0.00085 1.87243 A46 1.98363 0.00017 0.00000 0.00257 0.00257 1.98620 A47 1.79257 -0.00040 0.00000 -0.00075 -0.00075 1.79182 A48 1.90285 0.00031 0.00000 0.00207 0.00207 1.90492 A49 1.87195 0.00043 0.00000 0.00069 0.00069 1.87264 A50 3.82680 0.00005 0.00000 0.00163 0.00162 3.82842 A51 2.11179 0.00004 0.00000 0.00009 0.00009 2.11188 D1 -2.97116 0.00006 0.00000 0.00347 0.00347 -2.96770 D2 1.08187 0.00032 0.00000 0.00080 0.00080 1.08267 D3 -0.93509 0.00038 0.00000 0.00316 0.00317 -0.93192 D4 0.01763 -0.00009 0.00000 0.00059 0.00058 0.01821 D5 -2.21252 0.00017 0.00000 -0.00208 -0.00209 -2.21461 D6 2.05371 0.00023 0.00000 0.00028 0.00028 2.05398 D7 -0.26906 -0.00014 0.00000 -0.00508 -0.00508 -0.27415 D8 -2.91322 -0.00019 0.00000 0.00620 0.00618 -2.90704 D9 3.02899 0.00003 0.00000 -0.00227 -0.00227 3.02673 D10 0.38484 -0.00002 0.00000 0.00901 0.00899 0.39383 D11 -2.86392 -0.00039 0.00000 0.00910 0.00911 -2.85481 D12 1.38518 -0.00035 0.00000 0.00830 0.00830 1.39348 D13 -0.72280 -0.00048 0.00000 0.00734 0.00734 -0.71546 D14 1.16097 0.00000 0.00000 0.01016 0.01016 1.17112 D15 -0.87312 0.00003 0.00000 0.00936 0.00935 -0.86377 D16 -2.98110 -0.00009 0.00000 0.00839 0.00839 -2.97271 D17 -1.15337 0.00021 0.00000 0.00587 0.00587 -1.14750 D18 3.09573 0.00024 0.00000 0.00507 0.00506 3.10079 D19 0.98775 0.00012 0.00000 0.00411 0.00410 0.99185 D20 1.58622 -0.00014 0.00000 -0.00144 -0.00144 1.58478 D21 -1.84094 -0.00020 0.00000 -0.00033 -0.00032 -1.84126 D22 0.05303 -0.00034 0.00000 0.00035 0.00035 0.05338 D23 -2.67396 0.00009 0.00000 -0.00688 -0.00688 -2.68085 D24 0.18206 0.00002 0.00000 -0.00576 -0.00576 0.17630 D25 2.07603 -0.00012 0.00000 -0.00509 -0.00509 2.07094 D26 -0.39211 -0.00007 0.00000 -0.00177 -0.00178 -0.39389 D27 2.46391 -0.00013 0.00000 -0.00066 -0.00065 2.46326 D28 -1.92530 -0.00027 0.00000 0.00002 0.00002 -1.92528 D29 -3.00199 0.00006 0.00000 0.00584 0.00583 -2.99616 D30 -0.32964 0.00011 0.00000 -0.00574 -0.00575 -0.33539 D31 -0.79896 -0.00012 0.00000 0.00534 0.00534 -0.79362 D32 1.87339 -0.00007 0.00000 -0.00623 -0.00624 1.86715 D33 1.19419 -0.00016 0.00000 0.00592 0.00591 1.20010 D34 -2.41664 -0.00011 0.00000 -0.00565 -0.00566 -2.42231 D35 1.10503 0.00023 0.00000 0.00391 0.00391 1.10894 D36 -3.04726 0.00021 0.00000 0.00524 0.00524 -3.04202 D37 -1.00676 0.00019 0.00000 0.00382 0.00382 -1.00294 D38 -2.97829 0.00010 0.00000 0.00722 0.00722 -2.97107 D39 -0.84740 0.00008 0.00000 0.00855 0.00855 -0.83885 D40 1.19311 0.00006 0.00000 0.00713 0.00713 1.20023 D41 -0.83032 -0.00007 0.00000 0.00790 0.00791 -0.82242 D42 1.30057 -0.00009 0.00000 0.00924 0.00924 1.30981 D43 -2.94211 -0.00011 0.00000 0.00782 0.00782 -2.93430 D44 -0.62119 0.00031 0.00000 -0.00584 -0.00584 -0.62703 D45 -2.82155 0.00022 0.00000 -0.00718 -0.00718 -2.82873 D46 1.40996 0.00030 0.00000 -0.00368 -0.00368 1.40628 D47 -2.72045 -0.00006 0.00000 -0.00799 -0.00799 -2.72844 D48 1.36237 -0.00014 0.00000 -0.00933 -0.00933 1.35304 D49 -0.68930 -0.00007 0.00000 -0.00583 -0.00583 -0.69513 D50 1.40062 0.00005 0.00000 -0.00648 -0.00648 1.39414 D51 -0.79975 -0.00004 0.00000 -0.00782 -0.00782 -0.80756 D52 -2.85141 0.00004 0.00000 -0.00432 -0.00432 -2.85573 D53 -0.32166 -0.00008 0.00000 -0.00786 -0.00786 -0.32952 D54 -2.45072 -0.00008 0.00000 -0.00880 -0.00880 -2.45952 D55 1.81315 -0.00006 0.00000 -0.00922 -0.00923 1.80392 D56 -0.31591 -0.00006 0.00000 -0.01016 -0.01017 -0.32608 D57 -2.41947 -0.00006 0.00000 -0.00848 -0.00848 -2.42795 D58 1.73466 -0.00006 0.00000 -0.00942 -0.00942 1.72524 D59 -0.72195 0.00013 0.00000 0.00155 0.00156 -0.72039 D60 2.70354 0.00017 0.00000 -0.00177 -0.00176 2.70179 D61 1.15402 0.00076 0.00000 0.00187 0.00187 1.15588 D62 1.48063 -0.00010 0.00000 0.00480 0.00480 1.48543 D63 -1.37706 -0.00007 0.00000 0.00148 0.00149 -1.37557 D64 -2.92659 0.00053 0.00000 0.00512 0.00511 -2.92148 D65 -2.74678 -0.00035 0.00000 0.00137 0.00137 -2.74541 D66 0.67871 -0.00032 0.00000 -0.00195 -0.00194 0.67677 D67 -0.87082 0.00028 0.00000 0.00168 0.00168 -0.86914 D68 -1.08623 -0.00045 0.00000 -0.00027 -0.00026 -1.08649 D69 0.84038 -0.00020 0.00000 0.00111 0.00111 0.84148 D70 3.01905 -0.00022 0.00000 -0.00058 -0.00058 3.01848 D71 2.71572 0.00000 0.00000 0.00028 0.00028 2.71600 D72 0.77953 0.00011 0.00000 -0.00102 -0.00102 0.77851 D73 -1.35140 0.00008 0.00000 0.00531 0.00530 -1.34610 D74 -2.17525 0.00000 0.00000 0.00187 0.00187 -2.17338 D75 1.94768 -0.00002 0.00000 0.00255 0.00255 1.95023 D76 -0.14810 -0.00001 0.00000 0.00037 0.00037 -0.14773 D77 1.55395 -0.00016 0.00000 0.00037 0.00037 1.55432 D78 -2.43442 0.00006 0.00000 0.00110 0.00110 -2.43332 D79 -0.41676 -0.00011 0.00000 0.00083 0.00082 -0.41594 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.014532 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy= 4.397877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479860 0.953295 -0.284179 2 6 0 2.105127 1.259514 -1.703960 3 6 0 2.713777 -1.283075 -1.322027 4 6 0 3.013380 -0.361690 -0.097068 5 1 0 2.483449 1.707574 0.470654 6 1 0 1.858127 2.321072 -1.886336 7 1 0 2.986449 -2.335033 -1.136332 8 1 0 3.136965 -0.821455 0.875648 9 6 0 0.996494 0.325168 -2.228654 10 1 0 0.949922 0.370914 -3.329887 11 1 0 0.019144 0.682854 -1.856793 12 6 0 1.245434 -1.123111 -1.750848 13 1 0 0.997042 -1.843777 -2.549081 14 1 0 0.581543 -1.361281 -0.898938 15 6 0 3.611017 -0.649572 -2.442260 16 6 0 3.501853 0.848953 -2.095411 17 6 0 5.481106 -0.638605 -0.986154 18 1 0 3.357545 -0.921472 -3.479211 19 1 0 4.265777 1.554417 -2.373549 20 1 0 6.395018 -0.076358 -1.203214 21 1 0 5.616129 -1.523845 -0.360167 22 8 0 4.961348 -1.098485 -2.290473 23 8 0 4.461563 0.228537 -0.534862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499990 0.000000 3 C 2.476529 2.642174 0.000000 4 C 1.431377 2.456690 1.561806 0.000000 5 H 1.067110 2.252294 3.494387 2.210201 0.000000 6 H 2.196423 1.105069 3.747061 3.425391 2.514519 7 H 3.434516 3.744288 1.102473 2.230443 4.379279 8 H 2.219622 3.471238 2.285160 1.082974 2.643311 9 C 2.525054 1.541873 2.521404 3.013845 3.377624 10 H 3.457776 2.183517 3.142987 3.904573 4.310740 11 H 2.932810 2.169613 3.378151 3.626728 3.541166 12 C 2.826019 2.533411 1.538020 2.537791 3.805329 13 H 3.892576 3.401838 2.183398 3.503509 4.892883 14 H 3.055944 3.136548 2.175211 2.748820 3.861463 15 C 2.916506 2.541141 1.568850 2.437206 3.913133 16 C 2.082286 1.507527 2.400985 2.386972 2.891205 17 C 3.469062 3.938950 2.861165 2.637579 4.075879 18 H 3.807008 3.078435 2.280053 3.445388 4.824662 19 H 2.813594 2.281167 3.400848 3.228363 3.360006 20 H 4.151297 4.520891 3.875799 3.569376 4.613526 21 H 3.997272 4.677606 3.067050 2.862539 4.576682 22 O 3.793784 3.749953 2.454289 3.024643 4.651642 23 O 2.124915 2.825331 2.441180 1.623966 2.666749 6 7 8 9 10 6 H 0.000000 7 H 4.849220 0.000000 8 H 4.374866 2.522229 0.000000 9 C 2.200733 3.497107 3.941199 0.000000 10 H 2.590713 4.035006 4.887886 1.103167 0.000000 11 H 2.463024 4.293205 4.410214 1.105185 1.770215 12 C 3.500878 2.208510 3.250749 1.545245 2.193811 13 H 4.304262 2.488962 4.165715 2.192487 2.348774 14 H 4.020491 2.605402 3.157649 2.187336 3.007610 15 C 3.493766 2.221781 3.356007 2.798477 2.985080 16 C 2.216458 3.365002 3.427914 2.562992 2.874857 17 C 4.764031 3.020553 2.999122 4.752305 5.200370 18 H 3.911470 2.761332 4.361589 2.948316 2.736642 19 H 2.573309 4.277289 4.180461 3.495748 3.648309 20 H 5.176650 4.089551 3.935955 5.509701 5.862752 21 H 5.588843 2.859314 2.857769 5.315178 5.846610 22 O 4.635372 2.600253 3.664620 4.213155 4.396709 23 O 3.603202 3.018215 2.201495 3.858105 4.490441 11 12 13 14 15 11 H 0.000000 12 C 2.185526 0.000000 13 H 2.796322 1.103737 0.000000 14 H 2.326428 1.105996 1.768733 0.000000 15 C 3.875524 2.509636 2.875831 3.473627 0.000000 16 C 3.494823 3.016486 3.705495 3.852907 1.542011 17 C 5.686589 4.331330 4.899185 4.953341 2.370147 18 H 4.043640 2.736587 2.699586 3.815420 1.101565 19 H 4.365839 4.084040 4.718386 4.924363 2.300217 20 H 6.454094 5.283352 5.837232 5.961552 3.100721 21 H 6.199650 4.604080 5.121491 5.065941 3.019924 22 O 5.271302 3.754972 4.042037 4.603055 1.431068 23 O 4.657145 3.694464 4.511594 4.208875 2.265540 16 17 18 19 20 16 C 0.000000 17 C 2.713065 0.000000 18 H 2.251695 3.287075 0.000000 19 H 1.076392 2.865525 2.859615 0.000000 20 H 3.165852 1.094747 3.888524 2.926222 0.000000 21 H 3.620967 1.092585 3.897755 3.918272 1.847326 22 O 2.441452 1.477460 2.004150 2.743831 2.069368 23 O 1.934237 1.412468 3.348219 2.275315 2.068309 21 22 23 21 H 0.000000 22 O 2.082246 0.000000 23 O 2.105798 2.256754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743773 -1.511352 0.438046 2 6 0 1.337383 -0.886365 -0.789548 3 6 0 0.195731 0.873961 0.816369 4 6 0 -0.058255 -0.614895 1.213905 5 1 0 0.800383 -2.561908 0.616515 6 1 0 1.809827 -1.608474 -1.479861 7 1 0 -0.300179 1.584050 1.498494 8 1 0 -0.384968 -0.830175 2.223729 9 6 0 2.292938 0.274678 -0.448567 10 1 0 2.477855 0.890976 -1.344648 11 1 0 3.270700 -0.141770 -0.145275 12 6 0 1.706902 1.133035 0.694922 13 1 0 1.900284 2.204660 0.514757 14 1 0 2.204624 0.883356 1.650516 15 6 0 -0.418827 0.942896 -0.625455 16 6 0 -0.056572 -0.454449 -1.167668 17 6 0 -2.408748 -0.095489 0.135840 18 1 0 -0.103217 1.795341 -1.247688 19 1 0 -0.626967 -0.927124 -1.948595 20 1 0 -3.160713 -0.502945 -0.547533 21 1 0 -2.789863 0.234021 1.105333 22 8 0 -1.839640 1.089838 -0.537958 23 8 0 -1.298325 -0.963854 0.225108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2047597 1.2053259 1.0870813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7833719323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000699 0.000734 0.000300 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.567735768232E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191049 0.001133261 -0.000553364 2 6 0.000045865 0.000042795 -0.000025475 3 6 -0.000069222 -0.000112713 -0.000221547 4 6 0.000052203 -0.000950188 0.000358403 5 1 -0.000066779 0.000004446 0.000008593 6 1 -0.000034370 -0.000032180 -0.000247912 7 1 0.000057516 0.000020467 -0.000006491 8 1 -0.000017044 -0.000075930 0.000080296 9 6 -0.000250152 -0.000002194 0.000059098 10 1 -0.000014529 0.000043027 -0.000015357 11 1 -0.000006336 -0.000044991 0.000026182 12 6 0.000146498 -0.000123266 0.000031506 13 1 -0.000079225 -0.000004196 0.000059645 14 1 0.000028976 0.000040778 0.000007350 15 6 0.000136742 0.000162213 -0.000082074 16 6 -0.000321213 0.000096670 -0.000163455 17 6 0.000248400 -0.000283602 -0.000023100 18 1 -0.000123611 0.000016525 0.000059364 19 1 -0.000048488 0.000102040 0.000437460 20 1 -0.000046112 0.000050218 0.000026685 21 1 0.000043833 -0.000060429 -0.000047450 22 8 -0.000041898 -0.000081594 0.000064025 23 8 0.000549996 0.000058843 0.000167621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133261 RMS 0.000236352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936702 RMS 0.000135380 Search for a saddle point. Step number 87 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 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 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 --- -0.04079 0.00210 0.00764 0.01195 0.01726 Eigenvalues --- 0.01923 0.02276 0.02448 0.03061 0.03341 Eigenvalues --- 0.03540 0.03709 0.03948 0.04053 0.04202 Eigenvalues --- 0.04495 0.04679 0.05172 0.05604 0.05778 Eigenvalues --- 0.05865 0.06667 0.07451 0.07597 0.07948 Eigenvalues --- 0.08045 0.08330 0.08558 0.08922 0.09106 Eigenvalues --- 0.09442 0.09667 0.11892 0.11962 0.14432 Eigenvalues --- 0.16415 0.19075 0.20443 0.20839 0.22477 Eigenvalues --- 0.22781 0.23836 0.24412 0.24876 0.25135 Eigenvalues --- 0.25252 0.25487 0.26025 0.26764 0.27233 Eigenvalues --- 0.27673 0.27846 0.28331 0.30029 0.30738 Eigenvalues --- 0.31116 0.31500 0.32936 0.34721 0.40246 Eigenvalues --- 0.43133 0.49660 0.67740 Eigenvectors required to have negative eigenvalues: R21 A39 A6 D8 D24 1 -0.45110 0.23841 0.20042 -0.18889 0.16743 D44 A37 D10 D73 D47 1 0.16456 -0.16027 -0.15983 -0.15601 0.15304 RFO step: Lambda0=1.060981055D-06 Lambda=-1.49516499D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379080 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83457 -0.00030 0.00000 -0.00025 -0.00025 2.83433 R2 2.70491 0.00094 0.00000 0.00018 0.00018 2.70509 R3 2.01655 0.00001 0.00000 0.00016 0.00016 2.01670 R4 2.08828 0.00002 0.00000 -0.00007 -0.00007 2.08821 R5 2.91372 0.00012 0.00000 0.00044 0.00044 2.91416 R6 2.84881 0.00013 0.00000 0.00107 0.00107 2.84989 R7 2.95139 0.00001 0.00000 -0.00079 -0.00079 2.95059 R8 2.08337 -0.00001 0.00000 -0.00003 -0.00003 2.08334 R9 2.90644 0.00002 0.00000 0.00047 0.00047 2.90690 R10 2.96470 0.00017 0.00000 0.00051 0.00050 2.96520 R11 2.04652 0.00010 0.00000 -0.00019 -0.00019 2.04633 R12 2.08468 0.00002 0.00000 0.00022 0.00022 2.08490 R13 2.08850 0.00000 0.00000 -0.00016 -0.00016 2.08833 R14 2.92009 0.00011 0.00000 0.00002 0.00002 2.92011 R15 2.08576 -0.00002 0.00000 -0.00071 -0.00071 2.08505 R16 2.09003 -0.00002 0.00000 0.00006 0.00006 2.09009 R17 2.91398 0.00016 0.00000 -0.00070 -0.00071 2.91327 R18 2.08166 -0.00003 0.00000 -0.00002 -0.00002 2.08164 R19 2.70433 0.00014 0.00000 -0.00015 -0.00016 2.70417 R20 2.03409 -0.00008 0.00000 -0.00001 -0.00001 2.03408 R21 3.65518 0.00058 0.00000 -0.00124 -0.00124 3.65393 R22 2.06877 -0.00002 0.00000 0.00009 0.00009 2.06886 R23 2.06469 0.00003 0.00000 -0.00001 -0.00001 2.06467 R24 2.79199 -0.00006 0.00000 0.00037 0.00037 2.79236 R25 2.66918 0.00020 0.00000 -0.00040 -0.00040 2.66878 A1 1.98711 0.00001 0.00000 0.00032 0.00032 1.98743 A2 2.12478 -0.00002 0.00000 -0.00010 -0.00010 2.12468 A3 2.15994 0.00002 0.00000 0.00001 0.00001 2.15994 A4 1.99123 0.00001 0.00000 0.00139 0.00139 1.99263 A5 1.95845 -0.00004 0.00000 0.00017 0.00017 1.95862 A6 1.52950 0.00004 0.00000 -0.00093 -0.00092 1.52858 A7 1.94470 -0.00002 0.00000 -0.00074 -0.00074 1.94396 A8 2.01070 -0.00002 0.00000 -0.00008 -0.00008 2.01062 A9 1.99629 0.00004 0.00000 0.00030 0.00030 1.99659 A10 1.96423 -0.00001 0.00000 0.00125 0.00125 1.96549 A11 1.91820 -0.00005 0.00000 -0.00224 -0.00224 1.91596 A12 1.78453 0.00006 0.00000 0.00081 0.00081 1.78534 A13 1.96311 0.00000 0.00000 0.00015 0.00015 1.96326 A14 1.94348 0.00004 0.00000 -0.00121 -0.00121 1.94228 A15 1.88065 -0.00002 0.00000 0.00128 0.00127 1.88192 A16 1.94760 -0.00016 0.00000 -0.00011 -0.00012 1.94748 A17 2.15312 0.00014 0.00000 0.00059 0.00059 2.15370 A18 2.06679 0.00005 0.00000 0.00112 0.00112 2.06791 A19 1.92296 0.00001 0.00000 -0.00081 -0.00081 1.92215 A20 1.90205 0.00000 0.00000 0.00087 0.00087 1.90292 A21 1.92506 0.00000 0.00000 -0.00007 -0.00007 1.92499 A22 1.85993 0.00000 0.00000 -0.00004 -0.00005 1.85989 A23 1.93300 -0.00005 0.00000 -0.00019 -0.00019 1.93281 A24 1.91959 0.00005 0.00000 0.00027 0.00027 1.91986 A25 1.91505 0.00008 0.00000 -0.00119 -0.00119 1.91386 A26 1.92686 0.00001 0.00000 0.00186 0.00186 1.92872 A27 1.91337 -0.00006 0.00000 -0.00088 -0.00088 1.91249 A28 1.93059 -0.00008 0.00000 0.00134 0.00134 1.93193 A29 1.85602 0.00002 0.00000 0.00063 0.00063 1.85665 A30 1.76330 0.00003 0.00000 0.00052 0.00052 1.76381 A31 2.02739 -0.00013 0.00000 -0.00103 -0.00103 2.02636 A32 1.91478 0.00014 0.00000 -0.00101 -0.00101 1.91377 A33 2.02119 0.00000 0.00000 0.00027 0.00027 2.02146 A34 1.92601 0.00001 0.00000 0.00115 0.00115 1.92715 A35 1.81268 -0.00004 0.00000 0.00012 0.00012 1.81280 A36 1.96997 -0.00004 0.00000 -0.00188 -0.00188 1.96809 A37 2.14856 -0.00015 0.00000 -0.00316 -0.00316 2.14540 A38 1.91512 0.00045 0.00000 0.00346 0.00346 1.91858 A39 2.12769 0.00016 0.00000 0.00463 0.00463 2.13231 A40 1.40468 -0.00010 0.00000 0.00079 0.00079 1.40546 A41 1.63741 -0.00020 0.00000 -0.00138 -0.00138 1.63603 A42 2.01147 0.00000 0.00000 0.00015 0.00015 2.01162 A43 1.85303 0.00006 0.00000 -0.00005 -0.00004 1.85299 A44 1.92904 -0.00002 0.00000 -0.00039 -0.00039 1.92865 A45 1.87243 0.00000 0.00000 -0.00053 -0.00053 1.87190 A46 1.98620 0.00011 0.00000 0.00062 0.00062 1.98682 A47 1.79182 -0.00018 0.00000 0.00014 0.00013 1.79195 A48 1.90492 0.00028 0.00000 0.00065 0.00064 1.90555 A49 1.87264 0.00010 0.00000 -0.00086 -0.00087 1.87177 A50 3.82842 0.00002 0.00000 -0.00207 -0.00207 3.82635 A51 2.11188 0.00004 0.00000 -0.00344 -0.00344 2.10844 D1 -2.96770 -0.00005 0.00000 -0.00165 -0.00165 -2.96935 D2 1.08267 0.00000 0.00000 -0.00198 -0.00198 1.08069 D3 -0.93192 -0.00005 0.00000 -0.00193 -0.00193 -0.93385 D4 0.01821 0.00001 0.00000 -0.00009 -0.00009 0.01812 D5 -2.21461 0.00007 0.00000 -0.00041 -0.00041 -2.21503 D6 2.05398 0.00001 0.00000 -0.00037 -0.00037 2.05362 D7 -0.27415 0.00009 0.00000 0.00190 0.00190 -0.27225 D8 -2.90704 0.00003 0.00000 -0.00166 -0.00166 -2.90870 D9 3.02673 0.00002 0.00000 0.00031 0.00031 3.02703 D10 0.39383 -0.00003 0.00000 -0.00325 -0.00325 0.39059 D11 -2.85481 -0.00008 0.00000 0.00462 0.00462 -2.85019 D12 1.39348 -0.00009 0.00000 0.00463 0.00463 1.39811 D13 -0.71546 -0.00014 0.00000 0.00378 0.00379 -0.71167 D14 1.17112 -0.00004 0.00000 0.00320 0.00320 1.17432 D15 -0.86377 -0.00005 0.00000 0.00320 0.00320 -0.86057 D16 -2.97271 -0.00010 0.00000 0.00236 0.00236 -2.97035 D17 -1.14750 -0.00004 0.00000 0.00374 0.00374 -1.14376 D18 3.10079 -0.00004 0.00000 0.00375 0.00375 3.10454 D19 0.99185 -0.00010 0.00000 0.00291 0.00291 0.99476 D20 1.58478 0.00012 0.00000 0.00179 0.00178 1.58656 D21 -1.84126 0.00005 0.00000 0.00106 0.00106 -1.84020 D22 0.05338 0.00006 0.00000 0.00012 0.00013 0.05351 D23 -2.68085 0.00015 0.00000 0.00287 0.00287 -2.67798 D24 0.17630 0.00008 0.00000 0.00214 0.00215 0.17844 D25 2.07094 0.00009 0.00000 0.00121 0.00121 2.07215 D26 -0.39389 0.00014 0.00000 0.00199 0.00199 -0.39189 D27 2.46326 0.00007 0.00000 0.00127 0.00127 2.46453 D28 -1.92528 0.00008 0.00000 0.00033 0.00034 -1.92495 D29 -2.99616 -0.00008 0.00000 -0.00282 -0.00281 -2.99898 D30 -0.33539 0.00001 0.00000 0.00039 0.00039 -0.33499 D31 -0.79362 -0.00013 0.00000 -0.00342 -0.00342 -0.79704 D32 1.86715 -0.00005 0.00000 -0.00022 -0.00021 1.86694 D33 1.20010 -0.00015 0.00000 -0.00247 -0.00248 1.19763 D34 -2.42231 -0.00006 0.00000 0.00073 0.00073 -2.42158 D35 1.10894 0.00011 0.00000 0.00527 0.00526 1.11420 D36 -3.04202 0.00008 0.00000 0.00737 0.00737 -3.03465 D37 -1.00294 0.00007 0.00000 0.00870 0.00870 -0.99424 D38 -2.97107 0.00005 0.00000 0.00528 0.00528 -2.96579 D39 -0.83885 0.00002 0.00000 0.00739 0.00739 -0.83145 D40 1.20023 0.00001 0.00000 0.00872 0.00872 1.20896 D41 -0.82242 0.00008 0.00000 0.00475 0.00475 -0.81767 D42 1.30981 0.00005 0.00000 0.00686 0.00686 1.31667 D43 -2.93430 0.00004 0.00000 0.00819 0.00819 -2.92610 D44 -0.62703 0.00002 0.00000 0.00231 0.00231 -0.62472 D45 -2.82873 0.00007 0.00000 0.00219 0.00219 -2.82654 D46 1.40628 0.00010 0.00000 0.00347 0.00346 1.40975 D47 -2.72844 -0.00002 0.00000 0.00095 0.00095 -2.72750 D48 1.35304 0.00003 0.00000 0.00083 0.00083 1.35387 D49 -0.69513 0.00006 0.00000 0.00210 0.00210 -0.69303 D50 1.39414 -0.00003 0.00000 0.00067 0.00067 1.39480 D51 -0.80756 0.00002 0.00000 0.00055 0.00055 -0.80701 D52 -2.85573 0.00006 0.00000 0.00183 0.00182 -2.85391 D53 -0.32952 0.00000 0.00000 -0.00521 -0.00521 -0.33473 D54 -2.45952 -0.00002 0.00000 -0.00763 -0.00763 -2.46715 D55 1.80392 -0.00003 0.00000 -0.00641 -0.00641 1.79751 D56 -0.32608 -0.00005 0.00000 -0.00883 -0.00883 -0.33491 D57 -2.42795 -0.00003 0.00000 -0.00642 -0.00642 -2.43436 D58 1.72524 -0.00005 0.00000 -0.00884 -0.00884 1.71640 D59 -0.72039 -0.00010 0.00000 -0.00253 -0.00253 -0.72292 D60 2.70179 0.00003 0.00000 -0.00039 -0.00039 2.70140 D61 1.15588 0.00036 0.00000 0.00161 0.00161 1.15750 D62 1.48543 -0.00024 0.00000 -0.00328 -0.00329 1.48215 D63 -1.37557 -0.00011 0.00000 -0.00114 -0.00114 -1.37671 D64 -2.92148 0.00022 0.00000 0.00086 0.00086 -2.92062 D65 -2.74541 -0.00028 0.00000 -0.00210 -0.00210 -2.74751 D66 0.67677 -0.00015 0.00000 0.00004 0.00004 0.67681 D67 -0.86914 0.00018 0.00000 0.00204 0.00204 -0.86709 D68 -1.08649 -0.00013 0.00000 -0.00705 -0.00705 -1.09354 D69 0.84148 -0.00001 0.00000 -0.00637 -0.00637 0.83511 D70 3.01848 -0.00003 0.00000 -0.00533 -0.00533 3.01314 D71 2.71600 -0.00012 0.00000 0.00011 0.00010 2.71610 D72 0.77851 -0.00003 0.00000 0.00200 0.00199 0.78050 D73 -1.34610 -0.00023 0.00000 -0.00289 -0.00289 -1.34899 D74 -2.17338 0.00010 0.00000 0.00736 0.00736 -2.16602 D75 1.95023 0.00006 0.00000 0.00751 0.00751 1.95774 D76 -0.14773 0.00002 0.00000 0.00697 0.00697 -0.14076 D77 1.55432 -0.00001 0.00000 -0.00537 -0.00537 1.54895 D78 -2.43332 0.00007 0.00000 -0.00497 -0.00497 -2.43829 D79 -0.41594 0.00002 0.00000 -0.00523 -0.00523 -0.42117 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.016510 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-6.957133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477996 0.952089 -0.283721 2 6 0 2.105322 1.259115 -1.703731 3 6 0 2.712581 -1.283583 -1.322024 4 6 0 3.009550 -0.363685 -0.095841 5 1 0 2.480403 1.706037 0.471565 6 1 0 1.858157 2.320395 -1.887276 7 1 0 2.985700 -2.335803 -1.138588 8 1 0 3.132918 -0.823449 0.876789 9 6 0 0.997778 0.324599 -2.231094 10 1 0 0.956812 0.368246 -3.332750 11 1 0 0.018840 0.683586 -1.864960 12 6 0 1.243665 -1.122965 -1.749521 13 1 0 0.990868 -1.846213 -2.543509 14 1 0 0.581399 -1.354406 -0.894452 15 6 0 3.610727 -0.648784 -2.441171 16 6 0 3.503637 0.849003 -2.092158 17 6 0 5.484331 -0.638000 -0.988562 18 1 0 3.356255 -0.919163 -3.478267 19 1 0 4.266080 1.557433 -2.366781 20 1 0 6.395571 -0.073335 -1.210761 21 1 0 5.624866 -1.522262 -0.362416 22 8 0 4.959798 -1.101395 -2.289943 23 8 0 4.464815 0.227080 -0.533930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499860 0.000000 3 C 2.476152 2.641927 0.000000 4 C 1.431470 2.456912 1.561386 0.000000 5 H 1.067193 2.252185 3.494094 2.210361 0.000000 6 H 2.197238 1.105032 3.746760 3.426256 2.515703 7 H 3.434937 3.744048 1.102457 2.230950 4.379999 8 H 2.219964 3.471616 2.285429 1.082873 2.643536 9 C 2.525283 1.542105 2.520557 3.013348 3.378004 10 H 3.457087 2.183215 3.139154 3.902183 4.310896 11 H 2.935960 2.170400 3.379463 3.629174 3.544580 12 C 2.824534 2.533547 1.538267 2.535649 3.803419 13 H 3.892131 3.404453 2.184690 3.502005 4.891611 14 H 3.047949 3.131736 2.174803 2.741391 3.852081 15 C 2.915555 2.539713 1.569117 2.437881 3.912397 16 C 2.081588 1.508095 2.401416 2.387470 2.890362 17 C 3.473216 3.940585 2.865410 2.645135 4.080449 18 H 3.805002 3.075501 2.279584 3.445223 4.822858 19 H 2.811196 2.279802 3.402389 3.229044 3.356625 20 H 4.154309 4.519366 3.878337 3.576658 4.617892 21 H 4.003922 4.682133 3.075584 2.872845 4.583130 22 O 3.794873 3.750158 2.453579 3.026841 4.653494 23 O 2.129716 2.828557 2.444079 1.630558 2.671371 6 7 8 9 10 6 H 0.000000 7 H 4.848925 0.000000 8 H 4.375938 2.524011 0.000000 9 C 2.200378 3.496162 3.941545 0.000000 10 H 2.590889 4.030214 4.886287 1.103281 0.000000 11 H 2.462261 4.294949 4.414275 1.105099 1.770208 12 C 3.500473 2.208824 3.249076 1.545256 2.193766 13 H 4.306212 2.488545 4.163275 2.193189 2.351147 14 H 4.014969 2.608334 3.151104 2.186102 3.008947 15 C 3.492038 2.221129 3.356735 2.796268 2.978680 16 C 2.216884 3.364602 3.427707 2.563910 2.873415 17 C 4.765389 3.024599 3.007170 4.753909 5.196747 18 H 3.907722 2.760123 4.361829 2.943603 2.726890 19 H 2.571017 4.278448 4.180120 3.495724 3.646713 20 H 5.174528 4.092822 3.945306 5.507776 5.854736 21 H 5.592791 2.868708 2.869455 5.320977 5.847019 22 O 4.635835 2.597392 3.666462 4.211239 4.389897 23 O 3.606686 3.020226 2.206284 3.861376 4.489923 11 12 13 14 15 11 H 0.000000 12 C 2.185669 0.000000 13 H 2.793770 1.103363 0.000000 14 H 2.326321 1.106030 1.768877 0.000000 15 C 3.874130 2.511217 2.882355 3.473768 0.000000 16 C 3.496111 3.018863 3.712400 3.850842 1.541637 17 C 5.690892 4.335609 4.906001 4.955889 2.370777 18 H 4.038552 2.737359 2.707074 3.816459 1.101557 19 H 4.365143 4.086629 4.726843 4.921730 2.302698 20 H 6.454734 5.285274 5.842099 5.962028 3.098452 21 H 6.208939 4.612854 5.131865 5.074228 3.023399 22 O 5.270658 3.755286 4.046165 4.602368 1.430985 23 O 4.663339 3.698120 4.517218 4.208562 2.265872 16 17 18 19 20 16 C 0.000000 17 C 2.711503 0.000000 18 H 2.251539 3.287307 0.000000 19 H 1.076387 2.864184 2.862990 0.000000 20 H 3.160830 1.094795 3.885157 2.920705 0.000000 21 H 3.621397 1.092579 3.901134 3.917690 1.847448 22 O 2.442043 1.477654 2.004164 2.748912 2.069537 23 O 1.933579 1.412256 3.348417 2.273472 2.067890 21 22 23 21 H 0.000000 22 O 2.082019 0.000000 23 O 2.106023 2.256865 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745407 -1.510599 0.439540 2 6 0 1.336639 -0.887243 -0.789871 3 6 0 0.197537 0.874709 0.815667 4 6 0 -0.054371 -0.613119 1.216710 5 1 0 0.802959 -2.560938 0.619480 6 1 0 1.808820 -1.608972 -1.480702 7 1 0 -0.298094 1.586842 1.495834 8 1 0 -0.380347 -0.827594 2.226836 9 6 0 2.291808 0.275466 -0.452460 10 1 0 2.470523 0.892550 -1.349398 11 1 0 3.272141 -0.138481 -0.154400 12 6 0 1.709218 1.132182 0.694031 13 1 0 1.905964 2.203631 0.518819 14 1 0 2.206795 0.875642 1.647922 15 6 0 -0.418553 0.941025 -0.625917 16 6 0 -0.059262 -0.457619 -1.165686 17 6 0 -2.411284 -0.094614 0.133726 18 1 0 -0.101841 1.791952 -1.249652 19 1 0 -0.628556 -0.935031 -1.944525 20 1 0 -3.160009 -0.501067 -0.553865 21 1 0 -2.796997 0.234227 1.101619 22 8 0 -1.838731 1.091692 -0.535844 23 8 0 -1.301794 -0.963429 0.226792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043722 1.2042765 1.0863625 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7121876718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 -0.000365 0.000177 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.567798679748E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348191 0.000146453 -0.000065028 2 6 0.000168101 -0.000056785 0.000009268 3 6 -0.000065573 0.000009665 -0.000220415 4 6 0.000244390 0.000020384 0.000006414 5 1 -0.000044122 -0.000027586 -0.000007571 6 1 0.000009803 -0.000028627 -0.000152470 7 1 0.000061052 0.000027347 0.000072678 8 1 0.000138193 0.000011447 -0.000041427 9 6 -0.000115143 0.000012638 -0.000146295 10 1 -0.000063415 0.000039733 0.000004032 11 1 0.000024082 -0.000022303 0.000064921 12 6 0.000265112 0.000139941 0.000208558 13 1 -0.000012584 -0.000014978 -0.000032782 14 1 -0.000035687 -0.000121454 0.000001723 15 6 0.000259814 -0.000095345 0.000005183 16 6 -0.000366043 0.000109544 0.000026690 17 6 -0.000249576 -0.000035294 0.000046303 18 1 -0.000090900 0.000028182 0.000015188 19 1 0.000094899 -0.000100862 0.000252745 20 1 -0.000004598 0.000008322 0.000038855 21 1 -0.000043269 -0.000015161 -0.000029212 22 8 0.000014087 0.000025769 -0.000032394 23 8 -0.000536811 -0.000061029 -0.000024965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536811 RMS 0.000133307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527333 RMS 0.000141936 Search for a saddle point. Step number 88 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 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 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 --- -0.04629 -0.00049 0.00876 0.01179 0.01592 Eigenvalues --- 0.01937 0.02258 0.02449 0.03062 0.03342 Eigenvalues --- 0.03560 0.03715 0.03949 0.04069 0.04162 Eigenvalues --- 0.04498 0.04675 0.05183 0.05620 0.05785 Eigenvalues --- 0.05860 0.06689 0.07461 0.07633 0.07941 Eigenvalues --- 0.08049 0.08321 0.08561 0.08893 0.09110 Eigenvalues --- 0.09434 0.09639 0.11911 0.11924 0.14535 Eigenvalues --- 0.16417 0.19166 0.20458 0.20829 0.22469 Eigenvalues --- 0.22785 0.23838 0.24401 0.24879 0.25136 Eigenvalues --- 0.25251 0.25502 0.26045 0.26761 0.27237 Eigenvalues --- 0.27671 0.27835 0.28348 0.30045 0.30759 Eigenvalues --- 0.31096 0.31520 0.32953 0.34721 0.40600 Eigenvalues --- 0.43165 0.49846 0.67702 Eigenvectors required to have negative eigenvalues: R21 A39 A6 D8 D24 1 -0.41490 0.22073 0.21143 -0.17236 0.16067 D73 D44 A37 D47 D11 1 -0.15685 0.15611 -0.15206 0.13992 -0.13880 RFO step: Lambda0=4.073079424D-06 Lambda=-4.92131127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06294062 RMS(Int)= 0.00327155 Iteration 2 RMS(Cart)= 0.00361653 RMS(Int)= 0.00068263 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00068255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83433 -0.00002 0.00000 -0.01237 -0.01203 2.82230 R2 2.70509 -0.00005 0.00000 0.02878 0.02921 2.73430 R3 2.01670 -0.00002 0.00000 -0.00057 -0.00057 2.01613 R4 2.08821 0.00000 0.00000 0.00235 0.00235 2.09056 R5 2.91416 0.00007 0.00000 -0.01235 -0.01204 2.90212 R6 2.84989 -0.00051 0.00000 -0.01343 -0.01327 2.83661 R7 2.95059 0.00001 0.00000 0.00222 0.00218 2.95277 R8 2.08334 0.00000 0.00000 -0.00086 -0.00086 2.08248 R9 2.90690 -0.00008 0.00000 0.01628 0.01587 2.92278 R10 2.96520 -0.00040 0.00000 -0.01157 -0.01204 2.95316 R11 2.04633 -0.00003 0.00000 0.00527 0.00527 2.05161 R12 2.08490 0.00000 0.00000 -0.00193 -0.00193 2.08297 R13 2.08833 -0.00001 0.00000 0.00670 0.00670 2.09503 R14 2.92011 0.00021 0.00000 -0.00297 -0.00303 2.91708 R15 2.08505 0.00004 0.00000 0.00315 0.00315 2.08820 R16 2.09009 0.00005 0.00000 -0.00548 -0.00548 2.08461 R17 2.91327 -0.00006 0.00000 -0.00011 -0.00054 2.91273 R18 2.08164 0.00000 0.00000 0.00200 0.00200 2.08364 R19 2.70417 -0.00018 0.00000 0.00590 0.00595 2.71012 R20 2.03408 -0.00006 0.00000 -0.00248 -0.00248 2.03160 R21 3.65393 -0.00036 0.00000 0.08750 0.08741 3.74134 R22 2.06886 -0.00001 0.00000 0.00015 0.00015 2.06901 R23 2.06467 -0.00001 0.00000 -0.00119 -0.00119 2.06349 R24 2.79236 0.00004 0.00000 -0.00356 -0.00335 2.78902 R25 2.66878 -0.00001 0.00000 0.00065 0.00074 2.66951 A1 1.98743 0.00003 0.00000 0.00765 0.00767 1.99510 A2 2.12468 -0.00002 0.00000 0.00408 0.00405 2.12873 A3 2.15994 -0.00001 0.00000 -0.01081 -0.01078 2.14916 A4 1.99263 -0.00001 0.00000 -0.01512 -0.01521 1.97742 A5 1.95862 0.00021 0.00000 -0.01014 -0.01059 1.94803 A6 1.52858 -0.00035 0.00000 -0.01803 -0.01727 1.51131 A7 1.94396 -0.00004 0.00000 0.01686 0.01755 1.96151 A8 2.01062 0.00007 0.00000 0.00056 0.00004 2.01066 A9 1.99659 0.00010 0.00000 0.01704 0.01571 2.01230 A10 1.96549 -0.00006 0.00000 0.00926 0.00963 1.97512 A11 1.91596 0.00017 0.00000 0.04508 0.04371 1.95967 A12 1.78534 -0.00026 0.00000 -0.01956 -0.01846 1.76688 A13 1.96326 0.00002 0.00000 -0.03375 -0.03273 1.93053 A14 1.94228 -0.00001 0.00000 0.02723 0.02659 1.96887 A15 1.88192 0.00013 0.00000 -0.02737 -0.02780 1.85412 A16 1.94748 -0.00005 0.00000 -0.00410 -0.00575 1.94173 A17 2.15370 0.00002 0.00000 -0.01902 -0.01976 2.13395 A18 2.06791 0.00003 0.00000 -0.01147 -0.01209 2.05582 A19 1.92215 0.00007 0.00000 0.01664 0.01715 1.93930 A20 1.90292 0.00002 0.00000 -0.02077 -0.01932 1.88360 A21 1.92499 -0.00016 0.00000 0.01580 0.01180 1.93679 A22 1.85989 -0.00002 0.00000 -0.00693 -0.00730 1.85259 A23 1.93281 0.00005 0.00000 0.00851 0.00961 1.94242 A24 1.91986 0.00005 0.00000 -0.01467 -0.01383 1.90603 A25 1.91386 0.00004 0.00000 0.02350 0.02010 1.93396 A26 1.92872 0.00000 0.00000 -0.03431 -0.03310 1.89561 A27 1.91249 -0.00002 0.00000 -0.00467 -0.00322 1.90927 A28 1.93193 -0.00004 0.00000 -0.01444 -0.01338 1.91854 A29 1.85665 -0.00003 0.00000 0.01535 0.01425 1.87089 A30 1.76381 -0.00005 0.00000 -0.00724 -0.00780 1.75601 A31 2.02636 0.00023 0.00000 0.01597 0.01607 2.04243 A32 1.91377 -0.00035 0.00000 0.02208 0.02249 1.93626 A33 2.02146 -0.00013 0.00000 -0.00039 -0.00060 2.02087 A34 1.92715 0.00019 0.00000 0.00617 0.00648 1.93363 A35 1.81280 0.00010 0.00000 -0.03291 -0.03302 1.77978 A36 1.96809 0.00016 0.00000 0.03609 0.03529 2.00338 A37 2.14540 0.00003 0.00000 0.01117 0.01162 2.15703 A38 1.91858 -0.00040 0.00000 0.01392 0.01406 1.93265 A39 2.13231 -0.00016 0.00000 -0.05037 -0.05014 2.08218 A40 1.40546 -0.00002 0.00000 -0.01830 -0.01823 1.38724 A41 1.63603 0.00025 0.00000 0.00341 0.00289 1.63892 A42 2.01162 0.00002 0.00000 -0.00136 -0.00137 2.01025 A43 1.85299 -0.00003 0.00000 -0.00175 -0.00170 1.85128 A44 1.92865 -0.00008 0.00000 -0.00393 -0.00388 1.92477 A45 1.87190 -0.00007 0.00000 0.00227 0.00224 1.87414 A46 1.98682 -0.00002 0.00000 0.01390 0.01384 2.00066 A47 1.79195 0.00020 0.00000 -0.01126 -0.01132 1.78063 A48 1.90555 -0.00033 0.00000 0.01844 0.01828 1.92383 A49 1.87177 -0.00006 0.00000 0.00562 0.00534 1.87712 A50 3.82635 0.00002 0.00000 0.01883 0.01688 3.84322 A51 2.10844 0.00007 0.00000 0.02931 0.02900 2.13744 D1 -2.96935 0.00006 0.00000 0.01884 0.01852 -2.95083 D2 1.08069 -0.00005 0.00000 0.01739 0.01641 1.09710 D3 -0.93385 -0.00004 0.00000 0.00810 0.00808 -0.92577 D4 0.01812 0.00008 0.00000 0.02416 0.02418 0.04231 D5 -2.21503 -0.00003 0.00000 0.02270 0.02207 -2.19295 D6 2.05362 -0.00002 0.00000 0.01342 0.01374 2.06736 D7 -0.27225 0.00000 0.00000 0.00323 0.00337 -0.26887 D8 -2.90870 0.00000 0.00000 0.07682 0.07694 -2.83175 D9 3.02703 -0.00002 0.00000 -0.00376 -0.00389 3.02314 D10 0.39059 -0.00002 0.00000 0.06983 0.06968 0.46026 D11 -2.85019 0.00010 0.00000 -0.13019 -0.12978 -2.97997 D12 1.39811 0.00008 0.00000 -0.11919 -0.11925 1.27885 D13 -0.71167 0.00010 0.00000 -0.09769 -0.09723 -0.80891 D14 1.17432 -0.00002 0.00000 -0.11528 -0.11484 1.05948 D15 -0.86057 -0.00004 0.00000 -0.10428 -0.10432 -0.96488 D16 -2.97035 -0.00002 0.00000 -0.08278 -0.08230 -3.05264 D17 -1.14376 -0.00017 0.00000 -0.14888 -0.14862 -1.29238 D18 3.10454 -0.00019 0.00000 -0.13788 -0.13810 2.96644 D19 0.99476 -0.00017 0.00000 -0.11638 -0.11607 0.87868 D20 1.58656 0.00017 0.00000 -0.00835 -0.00810 1.57846 D21 -1.84020 0.00028 0.00000 -0.02812 -0.02831 -1.86851 D22 0.05351 0.00030 0.00000 -0.00569 -0.00564 0.04787 D23 -2.67798 -0.00001 0.00000 -0.03422 -0.03364 -2.71162 D24 0.17844 0.00010 0.00000 -0.05400 -0.05385 0.12459 D25 2.07215 0.00013 0.00000 -0.03156 -0.03118 2.04097 D26 -0.39189 0.00010 0.00000 0.00891 0.00977 -0.38212 D27 2.46453 0.00020 0.00000 -0.01087 -0.01044 2.45409 D28 -1.92495 0.00023 0.00000 0.01157 0.01223 -1.91272 D29 -2.99898 -0.00002 0.00000 0.04312 0.04318 -2.95580 D30 -0.33499 -0.00003 0.00000 -0.02902 -0.02932 -0.36431 D31 -0.79704 0.00009 0.00000 0.04070 0.04201 -0.75504 D32 1.86694 0.00008 0.00000 -0.03145 -0.03049 1.83645 D33 1.19763 0.00017 0.00000 0.01806 0.01811 1.21573 D34 -2.42158 0.00017 0.00000 -0.05409 -0.05439 -2.47597 D35 1.11420 -0.00005 0.00000 -0.12336 -0.12354 0.99066 D36 -3.03465 -0.00007 0.00000 -0.14837 -0.14882 3.09972 D37 -0.99424 -0.00012 0.00000 -0.15266 -0.15254 -1.14678 D38 -2.96579 0.00001 0.00000 -0.10145 -0.10200 -3.06779 D39 -0.83145 -0.00001 0.00000 -0.12646 -0.12729 -0.95874 D40 1.20896 -0.00006 0.00000 -0.13075 -0.13101 1.07795 D41 -0.81767 0.00011 0.00000 -0.10833 -0.10789 -0.92555 D42 1.31667 0.00008 0.00000 -0.13335 -0.13317 1.18350 D43 -2.92610 0.00004 0.00000 -0.13764 -0.13689 -3.06299 D44 -0.62472 -0.00024 0.00000 -0.03704 -0.03721 -0.66193 D45 -2.82654 -0.00017 0.00000 -0.04070 -0.04022 -2.86676 D46 1.40975 -0.00019 0.00000 -0.02488 -0.02476 1.38499 D47 -2.72750 -0.00001 0.00000 -0.04971 -0.05048 -2.77798 D48 1.35387 0.00006 0.00000 -0.05337 -0.05350 1.30038 D49 -0.69303 0.00004 0.00000 -0.03755 -0.03804 -0.73106 D50 1.39480 -0.00012 0.00000 -0.00632 -0.00745 1.38736 D51 -0.80701 -0.00005 0.00000 -0.00998 -0.01046 -0.81747 D52 -2.85391 -0.00007 0.00000 0.00585 0.00500 -2.84891 D53 -0.33473 -0.00001 0.00000 0.14390 0.14428 -0.19046 D54 -2.46715 -0.00001 0.00000 0.18075 0.18128 -2.28587 D55 1.79751 0.00000 0.00000 0.18143 0.18132 1.97883 D56 -0.33491 0.00000 0.00000 0.21828 0.21832 -0.11659 D57 -2.43436 0.00003 0.00000 0.16903 0.16961 -2.26476 D58 1.71640 0.00003 0.00000 0.20588 0.20661 1.92301 D59 -0.72292 -0.00007 0.00000 0.02244 0.02274 -0.70018 D60 2.70140 -0.00022 0.00000 0.03073 0.03131 2.73271 D61 1.15750 -0.00053 0.00000 0.02899 0.02921 1.18671 D62 1.48215 0.00010 0.00000 0.03697 0.03684 1.51899 D63 -1.37671 -0.00005 0.00000 0.04526 0.04541 -1.33130 D64 -2.92062 -0.00036 0.00000 0.04352 0.04332 -2.87730 D65 -2.74751 0.00028 0.00000 -0.00148 -0.00152 -2.74904 D66 0.67681 0.00013 0.00000 0.00680 0.00705 0.68386 D67 -0.86709 -0.00018 0.00000 0.00506 0.00495 -0.86214 D68 -1.09354 0.00021 0.00000 0.02001 0.01996 -1.07358 D69 0.83511 0.00006 0.00000 0.02635 0.02629 0.86140 D70 3.01314 0.00007 0.00000 0.00876 0.00885 3.02199 D71 2.71610 0.00007 0.00000 0.02321 0.02243 2.73853 D72 0.78050 -0.00011 0.00000 -0.00871 -0.00867 0.77183 D73 -1.34899 0.00009 0.00000 0.04241 0.04226 -1.30674 D74 -2.16602 -0.00004 0.00000 -0.00612 -0.00608 -2.17210 D75 1.95774 -0.00001 0.00000 -0.00478 -0.00473 1.95301 D76 -0.14076 -0.00005 0.00000 -0.01605 -0.01587 -0.15662 D77 1.54895 0.00009 0.00000 0.00968 0.00965 1.55860 D78 -2.43829 0.00003 0.00000 0.01652 0.01652 -2.42177 D79 -0.42117 0.00005 0.00000 0.01889 0.01869 -0.40247 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.324227 0.001800 NO RMS Displacement 0.062925 0.001200 NO Predicted change in Energy=-1.590897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492638 0.983886 -0.312505 2 6 0 2.094991 1.266838 -1.724010 3 6 0 2.707011 -1.284271 -1.304337 4 6 0 3.028565 -0.343100 -0.099210 5 1 0 2.510114 1.746738 0.433154 6 1 0 1.870352 2.334023 -1.909753 7 1 0 2.933335 -2.343214 -1.099818 8 1 0 3.094743 -0.789641 0.888153 9 6 0 0.961281 0.340996 -2.188764 10 1 0 0.785975 0.441013 -3.272387 11 1 0 0.026159 0.671506 -1.693386 12 6 0 1.250872 -1.124753 -1.800714 13 1 0 1.102717 -1.782415 -2.676282 14 1 0 0.556433 -1.466737 -1.014776 15 6 0 3.617595 -0.674401 -2.418367 16 6 0 3.478648 0.828806 -2.107200 17 6 0 5.510201 -0.643459 -0.963828 18 1 0 3.403227 -0.970734 -3.458555 19 1 0 4.249262 1.506037 -2.428599 20 1 0 6.416336 -0.073441 -1.193493 21 1 0 5.662887 -1.527929 -0.341932 22 8 0 4.977023 -1.103258 -2.260955 23 8 0 4.487704 0.222048 -0.515537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493496 0.000000 3 C 2.484799 2.656851 0.000000 4 C 1.446929 2.470513 1.562540 0.000000 5 H 1.066891 2.248552 3.499237 2.218023 0.000000 6 H 2.182042 1.106276 3.762789 3.433149 2.498682 7 H 3.447270 3.758313 1.102003 2.238469 4.388260 8 H 2.224749 3.471600 2.280791 1.085663 2.642354 9 C 2.505735 1.535734 2.543871 3.017927 3.354019 10 H 3.459524 2.189288 3.246569 3.963975 4.290525 11 H 2.843929 2.153004 3.341167 3.547572 3.442140 12 C 2.864107 2.537347 1.546667 2.581916 3.849846 13 H 3.895092 3.345053 2.168903 3.524460 4.909611 14 H 3.201192 3.215992 2.177642 2.865704 4.029862 15 C 2.906905 2.562979 1.562743 2.415617 3.901230 16 C 2.053581 1.501071 2.388537 2.368113 2.869504 17 C 3.489722 3.986323 2.895593 2.645052 4.082294 18 H 3.814097 3.118790 2.285536 3.437949 4.829876 19 H 2.799325 2.279154 3.380580 3.214881 3.357410 20 H 4.158062 4.555416 3.903522 3.570316 4.606257 21 H 4.044819 4.738221 3.118139 2.898686 4.611310 22 O 3.784811 3.769850 2.469987 3.007901 4.633178 23 O 2.145206 2.876990 2.462128 1.619200 2.671246 6 7 8 9 10 6 H 0.000000 7 H 4.864409 0.000000 8 H 4.368603 2.528176 0.000000 9 C 2.208261 3.504252 3.911191 0.000000 10 H 2.572184 4.133175 4.914775 1.102259 0.000000 11 H 2.492353 4.229957 4.267963 1.108643 1.767396 12 C 3.515505 2.192393 3.277524 1.543653 2.198539 13 H 4.256982 2.480101 4.202258 2.183243 2.323639 14 H 4.119848 2.534779 3.243859 2.193182 2.964625 15 C 3.515986 2.234216 3.349586 2.853024 3.160944 16 C 2.211624 3.372522 3.426207 2.565492 2.959482 17 C 4.796736 3.089968 3.047235 4.812722 5.368784 18 H 3.958524 2.769141 4.361402 3.048951 2.979547 19 H 2.571765 4.279493 4.195699 3.496521 3.720297 20 H 5.193734 4.158358 3.984868 5.560570 6.023905 21 H 5.635251 2.947802 2.941690 5.385978 6.020678 22 O 4.646466 2.657517 3.682148 4.268168 4.579591 23 O 3.640715 3.055818 2.221307 3.905060 4.620711 11 12 13 14 15 11 H 0.000000 12 C 2.176692 0.000000 13 H 2.854258 1.105029 0.000000 14 H 2.305165 1.103130 1.777267 0.000000 15 C 3.903264 2.487105 2.760222 3.459563 0.000000 16 C 3.480757 2.978811 3.575945 3.873274 1.541351 17 C 5.686485 4.367369 4.863707 5.021972 2.387174 18 H 4.149381 2.721175 2.561860 3.784482 1.102614 19 H 4.367102 4.038024 4.558071 4.947046 2.270114 20 H 6.452844 5.306222 5.775275 6.025917 3.113587 21 H 6.199729 4.664383 5.129240 5.150954 3.036991 22 O 5.289894 3.754529 3.955250 4.607244 1.434135 23 O 4.636241 3.733984 4.488300 4.307683 2.276285 16 17 18 19 20 16 C 0.000000 17 C 2.757185 0.000000 18 H 2.251709 3.281784 0.000000 19 H 1.075074 2.890649 2.812646 0.000000 20 H 3.206075 1.094872 3.874850 2.952363 0.000000 21 H 3.666234 1.091950 3.889713 3.944295 1.846179 22 O 2.449824 1.475883 1.982080 2.714067 2.066789 23 O 1.979833 1.412645 3.355618 2.316308 2.065564 21 22 23 21 H 0.000000 22 O 2.081683 0.000000 23 O 2.115092 2.245518 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737359 -1.510027 0.434020 2 6 0 1.360895 -0.896735 -0.776603 3 6 0 0.196831 0.885432 0.813269 4 6 0 -0.078761 -0.600789 1.209157 5 1 0 0.779580 -2.559573 0.620906 6 1 0 1.818678 -1.639412 -1.456832 7 1 0 -0.263316 1.610505 1.503881 8 1 0 -0.359418 -0.806998 2.237445 9 6 0 2.333647 0.231086 -0.402101 10 1 0 2.662427 0.785150 -1.296467 11 1 0 3.245257 -0.232676 0.025663 12 6 0 1.706321 1.176993 0.644124 13 1 0 1.828854 2.227376 0.323545 14 1 0 2.211060 1.072721 1.619450 15 6 0 -0.421684 0.938212 -0.620893 16 6 0 -0.022301 -0.451925 -1.153598 17 6 0 -2.438732 -0.097340 0.125934 18 1 0 -0.140729 1.794314 -1.256432 19 1 0 -0.592460 -0.893557 -1.950883 20 1 0 -3.173882 -0.516811 -0.568577 21 1 0 -2.845352 0.254055 1.076480 22 8 0 -1.848507 1.069036 -0.559218 23 8 0 -1.328012 -0.962104 0.244464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2187817 1.1907315 1.0687296 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9331231489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008111 0.004003 0.000224 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.456961730839E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 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 0.010199447 -0.005837412 -0.001896727 2 6 -0.001445698 -0.000319623 -0.003448085 3 6 -0.000949772 0.001095511 -0.002209619 4 6 -0.000669541 0.001181310 -0.000719604 5 1 0.001140333 0.000322198 0.000089851 6 1 -0.001092790 -0.000517538 -0.001756107 7 1 0.002313333 0.000598703 0.000693461 8 1 0.002455978 0.000869139 -0.001101723 9 6 -0.004127504 0.000053236 0.000974436 10 1 0.001381818 -0.000385251 -0.000147953 11 1 -0.000323104 0.000028639 -0.000834342 12 6 0.005007729 -0.000016545 0.002063135 13 1 -0.001799946 -0.000927123 0.000717047 14 1 -0.000747010 0.000516344 -0.000024805 15 6 0.003117772 0.000835154 -0.000004390 16 6 -0.003070689 0.004671672 -0.005145703 17 6 -0.006782559 0.000336512 0.000734023 18 1 -0.002350474 0.000513203 -0.000019617 19 1 0.000501046 0.002362356 0.002975243 20 1 -0.000368595 0.000810350 0.000661869 21 1 -0.000579342 -0.000174690 0.000086497 22 8 -0.001018190 -0.001476952 -0.000374269 23 8 -0.000792242 -0.004539193 0.008687382 ------------------------------------------------------------------- Cartesian Forces: Max 0.010199447 RMS 0.002631648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008587460 RMS 0.002479584 Search for a saddle point. Step number 89 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 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 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 --- -0.05019 0.00235 0.00879 0.01180 0.01602 Eigenvalues --- 0.01954 0.02260 0.02483 0.03064 0.03344 Eigenvalues --- 0.03575 0.03728 0.03944 0.04077 0.04153 Eigenvalues --- 0.04498 0.04699 0.05206 0.05638 0.05794 Eigenvalues --- 0.05885 0.06708 0.07489 0.07548 0.07897 Eigenvalues --- 0.07971 0.08244 0.08577 0.08894 0.09099 Eigenvalues --- 0.09446 0.09641 0.11927 0.11942 0.14647 Eigenvalues --- 0.16541 0.19291 0.20487 0.20958 0.22484 Eigenvalues --- 0.22849 0.23873 0.24406 0.24886 0.25136 Eigenvalues --- 0.25252 0.25511 0.26055 0.26761 0.27250 Eigenvalues --- 0.27691 0.27862 0.28375 0.30117 0.30785 Eigenvalues --- 0.31179 0.31603 0.33034 0.34766 0.40878 Eigenvalues --- 0.43195 0.49918 0.67782 Eigenvectors required to have negative eigenvalues: R21 A39 A6 D8 D24 1 0.43692 -0.22933 -0.21508 0.18788 -0.16828 D44 D73 D47 A37 D10 1 -0.16610 0.16244 -0.15028 0.14975 0.14858 RFO step: Lambda0=2.337945524D-03 Lambda=-3.88053603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03036358 RMS(Int)= 0.00067511 Iteration 2 RMS(Cart)= 0.00069733 RMS(Int)= 0.00024192 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00024192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82230 0.00110 0.00000 0.01291 0.01307 2.83537 R2 2.73430 -0.00550 0.00000 -0.03512 -0.03475 2.69955 R3 2.01613 0.00031 0.00000 0.00087 0.00087 2.01700 R4 2.09056 0.00002 0.00000 -0.00197 -0.00197 2.08859 R5 2.90212 0.00128 0.00000 0.01040 0.01030 2.91241 R6 2.83661 -0.00665 0.00000 0.01440 0.01448 2.85109 R7 2.95277 -0.00250 0.00000 -0.00441 -0.00424 2.94853 R8 2.08248 0.00003 0.00000 0.00154 0.00154 2.08402 R9 2.92278 -0.00019 0.00000 -0.01799 -0.01810 2.90468 R10 2.95316 -0.00648 0.00000 0.01143 0.01128 2.96443 R11 2.05161 -0.00121 0.00000 -0.00574 -0.00574 2.04587 R12 2.08297 -0.00011 0.00000 0.00037 0.00037 2.08334 R13 2.09503 -0.00009 0.00000 -0.00413 -0.00413 2.09090 R14 2.91708 0.00292 0.00000 0.00430 0.00401 2.92109 R15 2.08820 0.00022 0.00000 -0.00036 -0.00036 2.08784 R16 2.08461 0.00029 0.00000 0.00324 0.00324 2.08785 R17 2.91273 -0.00087 0.00000 0.00044 0.00044 2.91317 R18 2.08364 0.00034 0.00000 -0.00125 -0.00125 2.08239 R19 2.71012 -0.00310 0.00000 -0.00717 -0.00713 2.70299 R20 2.03160 0.00096 0.00000 0.00410 0.00410 2.03569 R21 3.74134 0.00364 0.00000 -0.08151 -0.08151 3.65983 R22 2.06901 -0.00002 0.00000 -0.00010 -0.00010 2.06891 R23 2.06349 0.00011 0.00000 0.00171 0.00171 2.06520 R24 2.78902 0.00258 0.00000 0.00436 0.00429 2.79331 R25 2.66951 -0.00285 0.00000 -0.00430 -0.00439 2.66513 A1 1.99510 0.00198 0.00000 -0.01227 -0.01196 1.98314 A2 2.12873 -0.00082 0.00000 -0.00160 -0.00178 2.12695 A3 2.14916 -0.00107 0.00000 0.01342 0.01328 2.16244 A4 1.97742 0.00111 0.00000 0.01845 0.01854 1.99596 A5 1.94803 0.00304 0.00000 -0.00261 -0.00267 1.94536 A6 1.51131 -0.00787 0.00000 0.01695 0.01690 1.52821 A7 1.96151 -0.00128 0.00000 -0.01862 -0.01866 1.94286 A8 2.01066 0.00023 0.00000 -0.00619 -0.00654 2.00412 A9 2.01230 0.00388 0.00000 0.00204 0.00201 2.01431 A10 1.97512 -0.00095 0.00000 -0.01748 -0.01724 1.95788 A11 1.95967 0.00325 0.00000 -0.02387 -0.02406 1.93560 A12 1.76688 -0.00529 0.00000 0.01957 0.01967 1.78655 A13 1.93053 0.00012 0.00000 0.03040 0.03037 1.96089 A14 1.96887 0.00010 0.00000 -0.02092 -0.02110 1.94777 A15 1.85412 0.00267 0.00000 0.01135 0.01153 1.86565 A16 1.94173 -0.00082 0.00000 0.01463 0.01377 1.95550 A17 2.13395 -0.00003 0.00000 0.02008 0.01875 2.15269 A18 2.05582 0.00108 0.00000 0.01232 0.01067 2.06649 A19 1.93930 0.00054 0.00000 -0.01021 -0.01015 1.92914 A20 1.88360 0.00103 0.00000 0.00690 0.00714 1.89074 A21 1.93679 -0.00292 0.00000 -0.00293 -0.00363 1.93316 A22 1.85259 -0.00024 0.00000 0.00635 0.00631 1.85890 A23 1.94242 0.00099 0.00000 -0.00711 -0.00691 1.93552 A24 1.90603 0.00075 0.00000 0.00827 0.00835 1.91438 A25 1.93396 0.00046 0.00000 -0.01304 -0.01341 1.92054 A26 1.89561 0.00042 0.00000 0.01846 0.01861 1.91422 A27 1.90927 0.00039 0.00000 0.01100 0.01112 1.92039 A28 1.91854 -0.00042 0.00000 0.00566 0.00586 1.92440 A29 1.87089 -0.00052 0.00000 -0.01278 -0.01304 1.85785 A30 1.75601 0.00042 0.00000 0.00591 0.00562 1.76163 A31 2.04243 0.00293 0.00000 -0.01572 -0.01555 2.02688 A32 1.93626 -0.00635 0.00000 -0.01782 -0.01781 1.91845 A33 2.02087 -0.00225 0.00000 -0.00091 -0.00097 2.01989 A34 1.93363 0.00240 0.00000 -0.00750 -0.00731 1.92632 A35 1.77978 0.00244 0.00000 0.03287 0.03277 1.81255 A36 2.00338 0.00012 0.00000 -0.02953 -0.02966 1.97373 A37 2.15703 -0.00007 0.00000 -0.01431 -0.01430 2.14272 A38 1.93265 -0.00645 0.00000 -0.01970 -0.01973 1.91292 A39 2.08218 0.00038 0.00000 0.04702 0.04710 2.12928 A40 1.38724 -0.00005 0.00000 0.01677 0.01664 1.40387 A41 1.63892 0.00496 0.00000 0.00443 0.00389 1.64280 A42 2.01025 0.00056 0.00000 0.00055 0.00054 2.01079 A43 1.85128 -0.00064 0.00000 0.00052 0.00052 1.85180 A44 1.92477 -0.00173 0.00000 0.00740 0.00739 1.93217 A45 1.87414 -0.00101 0.00000 -0.00208 -0.00206 1.87208 A46 2.00066 -0.00139 0.00000 -0.01636 -0.01635 1.98431 A47 1.78063 0.00485 0.00000 0.01239 0.01227 1.79290 A48 1.92383 -0.00443 0.00000 -0.02021 -0.02019 1.90364 A49 1.87712 -0.00349 0.00000 -0.00354 -0.00356 1.87355 A50 3.84322 0.00085 0.00000 -0.00205 -0.00229 3.84093 A51 2.13744 0.00012 0.00000 -0.01200 -0.01212 2.12532 D1 -2.95083 0.00017 0.00000 -0.01899 -0.01906 -2.96989 D2 1.09710 -0.00160 0.00000 -0.00663 -0.00662 1.09048 D3 -0.92577 -0.00295 0.00000 -0.01549 -0.01544 -0.94121 D4 0.04231 0.00077 0.00000 -0.02111 -0.02125 0.02105 D5 -2.19295 -0.00100 0.00000 -0.00876 -0.00880 -2.20176 D6 2.06736 -0.00235 0.00000 -0.01762 -0.01763 2.04973 D7 -0.26887 0.00061 0.00000 0.00990 0.00991 -0.25896 D8 -2.83175 -0.00013 0.00000 -0.07467 -0.07514 -2.90689 D9 3.02314 -0.00003 0.00000 0.01353 0.01366 3.03680 D10 0.46026 -0.00077 0.00000 -0.07104 -0.07139 0.38888 D11 -2.97997 0.00378 0.00000 0.04409 0.04421 -2.93576 D12 1.27885 0.00317 0.00000 0.03798 0.03804 1.31690 D13 -0.80891 0.00333 0.00000 0.02529 0.02549 -0.78342 D14 1.05948 0.00077 0.00000 0.03663 0.03668 1.09616 D15 -0.96488 0.00015 0.00000 0.03053 0.03052 -0.93437 D16 -3.05264 0.00032 0.00000 0.01784 0.01796 -3.03469 D17 -1.29238 -0.00227 0.00000 0.06392 0.06396 -1.22842 D18 2.96644 -0.00289 0.00000 0.05782 0.05780 3.02424 D19 0.87868 -0.00273 0.00000 0.04512 0.04524 0.92392 D20 1.57846 0.00210 0.00000 0.00666 0.00683 1.58530 D21 -1.86851 0.00373 0.00000 0.02640 0.02637 -1.84215 D22 0.04787 0.00500 0.00000 0.00667 0.00657 0.05444 D23 -2.71162 -0.00048 0.00000 0.03462 0.03476 -2.67686 D24 0.12459 0.00116 0.00000 0.05435 0.05429 0.17888 D25 2.04097 0.00243 0.00000 0.03462 0.03450 2.07547 D26 -0.38212 0.00203 0.00000 0.00106 0.00122 -0.38090 D27 2.45409 0.00367 0.00000 0.02080 0.02075 2.47484 D28 -1.91272 0.00494 0.00000 0.00107 0.00096 -1.91176 D29 -2.95580 -0.00102 0.00000 -0.04409 -0.04442 -3.00022 D30 -0.36431 -0.00069 0.00000 0.03909 0.03888 -0.32543 D31 -0.75504 0.00105 0.00000 -0.03679 -0.03678 -0.79182 D32 1.83645 0.00139 0.00000 0.04639 0.04652 1.88297 D33 1.21573 0.00259 0.00000 -0.02269 -0.02289 1.19284 D34 -2.47597 0.00292 0.00000 0.06049 0.06041 -2.41556 D35 0.99066 -0.00093 0.00000 0.05357 0.05350 1.04417 D36 3.09972 -0.00089 0.00000 0.06437 0.06430 -3.11917 D37 -1.14678 -0.00105 0.00000 0.06557 0.06563 -1.08115 D38 -3.06779 0.00046 0.00000 0.03584 0.03551 -3.03228 D39 -0.95874 0.00050 0.00000 0.04663 0.04631 -0.91243 D40 1.07795 0.00034 0.00000 0.04784 0.04764 1.12559 D41 -0.92555 0.00235 0.00000 0.03539 0.03549 -0.89006 D42 1.18350 0.00239 0.00000 0.04619 0.04629 1.22979 D43 -3.06299 0.00223 0.00000 0.04739 0.04762 -3.01538 D44 -0.66193 -0.00362 0.00000 0.03494 0.03483 -0.62710 D45 -2.86676 -0.00286 0.00000 0.04110 0.04115 -2.82561 D46 1.38499 -0.00324 0.00000 0.02218 0.02221 1.40720 D47 -2.77798 0.00069 0.00000 0.05395 0.05370 -2.72427 D48 1.30038 0.00145 0.00000 0.06011 0.06002 1.36040 D49 -0.73106 0.00107 0.00000 0.04119 0.04109 -0.68997 D50 1.38736 -0.00130 0.00000 0.02120 0.02117 1.40853 D51 -0.81747 -0.00054 0.00000 0.02736 0.02749 -0.78998 D52 -2.84891 -0.00092 0.00000 0.00844 0.00856 -2.84036 D53 -0.19046 0.00005 0.00000 -0.05025 -0.05017 -0.24063 D54 -2.28587 -0.00050 0.00000 -0.06858 -0.06852 -2.35440 D55 1.97883 -0.00066 0.00000 -0.07083 -0.07081 1.90802 D56 -0.11659 -0.00121 0.00000 -0.08917 -0.08915 -0.20574 D57 -2.26476 0.00009 0.00000 -0.06217 -0.06205 -2.32681 D58 1.92301 -0.00046 0.00000 -0.08051 -0.08040 1.84261 D59 -0.70018 -0.00145 0.00000 -0.01460 -0.01455 -0.71473 D60 2.73271 -0.00293 0.00000 -0.02261 -0.02249 2.71022 D61 1.18671 -0.00859 0.00000 -0.02787 -0.02804 1.15867 D62 1.51899 0.00122 0.00000 -0.03058 -0.03055 1.48844 D63 -1.33130 -0.00026 0.00000 -0.03859 -0.03849 -1.36980 D64 -2.87730 -0.00592 0.00000 -0.04385 -0.04404 -2.92134 D65 -2.74904 0.00462 0.00000 0.00576 0.00583 -2.74321 D66 0.68386 0.00314 0.00000 -0.00225 -0.00212 0.68174 D67 -0.86214 -0.00252 0.00000 -0.00751 -0.00766 -0.86980 D68 -1.07358 0.00274 0.00000 -0.00747 -0.00744 -1.08102 D69 0.86140 0.00107 0.00000 -0.01436 -0.01431 0.84709 D70 3.02199 0.00110 0.00000 0.00042 0.00062 3.02262 D71 2.73853 -0.00115 0.00000 -0.02252 -0.02258 2.71595 D72 0.77183 -0.00154 0.00000 0.00266 0.00280 0.77463 D73 -1.30674 -0.00106 0.00000 -0.04398 -0.04404 -1.35078 D74 -2.17210 0.00025 0.00000 -0.01158 -0.01158 -2.18368 D75 1.95301 0.00051 0.00000 -0.01137 -0.01138 1.94163 D76 -0.15662 0.00014 0.00000 0.00201 0.00206 -0.15457 D77 1.55860 0.00184 0.00000 0.00276 0.00275 1.56135 D78 -2.42177 -0.00026 0.00000 -0.00431 -0.00429 -2.42607 D79 -0.40247 0.00087 0.00000 -0.00670 -0.00684 -0.40931 Item Value Threshold Converged? Maximum Force 0.008587 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.134748 0.001800 NO RMS Displacement 0.030474 0.001200 NO Predicted change in Energy=-9.111184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488890 0.968679 -0.293360 2 6 0 2.109953 1.260214 -1.715560 3 6 0 2.712420 -1.280160 -1.313644 4 6 0 3.006504 -0.348266 -0.097251 5 1 0 2.501559 1.730671 0.453931 6 1 0 1.871144 2.320657 -1.915501 7 1 0 2.982032 -2.329702 -1.108766 8 1 0 3.130683 -0.799531 0.878978 9 6 0 0.980245 0.330528 -2.200004 10 1 0 0.857280 0.408408 -3.292808 11 1 0 0.029413 0.675232 -1.751294 12 6 0 1.255019 -1.131169 -1.778866 13 1 0 1.062663 -1.815587 -2.624585 14 1 0 0.566581 -1.433182 -0.969222 15 6 0 3.615169 -0.660815 -2.437169 16 6 0 3.505700 0.840722 -2.105677 17 6 0 5.479559 -0.640970 -0.975618 18 1 0 3.362933 -0.941831 -3.472400 19 1 0 4.267377 1.545912 -2.393784 20 1 0 6.399406 -0.088351 -1.192690 21 1 0 5.604635 -1.522353 -0.341699 22 8 0 4.964606 -1.108301 -2.279982 23 8 0 4.464296 0.233735 -0.536132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500413 0.000000 3 C 2.479562 2.641591 0.000000 4 C 1.428541 2.451517 1.560297 0.000000 5 H 1.067350 2.254191 3.497698 2.209242 0.000000 6 H 2.200180 1.105235 3.746446 3.423189 2.521847 7 H 3.433277 3.743824 1.102816 2.224826 4.377157 8 H 2.216493 3.466420 2.283318 1.082628 2.641663 9 C 2.513670 1.541182 2.525941 2.998009 3.364249 10 H 3.460165 2.186886 3.195293 3.924704 4.300010 11 H 2.874145 2.161510 3.348675 3.556188 3.476848 12 C 2.852811 2.540400 1.537091 2.551170 3.837887 13 H 3.901394 3.373973 2.174154 3.509839 4.911581 14 H 3.149762 3.192710 2.178685 2.809021 3.972338 15 C 2.918849 2.544946 1.568711 2.437905 3.913795 16 C 2.082011 1.508733 2.398906 2.386768 2.889966 17 C 3.464181 3.939069 2.860050 2.640683 4.066544 18 H 3.810551 3.083091 2.279881 3.445431 4.827039 19 H 2.812116 2.279494 3.401658 3.232921 3.355850 20 H 4.149488 4.526746 3.876713 3.574819 4.605802 21 H 3.989417 4.673648 3.060759 2.861560 4.565553 22 O 3.793374 3.751997 2.456763 3.029213 4.647649 23 O 2.121630 2.826243 2.442432 1.629877 2.659583 6 7 8 9 10 6 H 0.000000 7 H 4.848786 0.000000 8 H 4.373914 2.512896 0.000000 9 C 2.198921 3.503537 3.921931 0.000000 10 H 2.565461 4.096566 4.902171 1.102455 0.000000 11 H 2.475148 4.261505 4.325637 1.106455 1.769979 12 C 3.509043 2.206374 3.269899 1.545774 2.195567 13 H 4.273751 2.499200 4.193332 2.189262 2.331278 14 H 4.085172 2.580237 3.223659 2.190117 2.979095 15 C 3.493270 2.225017 3.354222 2.825214 3.079173 16 C 2.213176 3.364468 3.426256 2.578201 2.934332 17 C 4.761856 3.017811 2.996980 4.763061 5.275986 18 H 3.910651 2.767316 4.359895 2.985815 2.851963 19 H 2.563380 4.280627 4.183796 3.509978 3.705525 20 H 5.179858 4.087682 3.934735 5.527879 5.947472 21 H 5.584311 2.849255 2.851835 5.317090 5.913904 22 O 4.632505 2.606562 3.665739 4.236951 4.494035 23 O 3.603102 3.015995 2.201976 3.862182 4.543164 11 12 13 14 15 11 H 0.000000 12 C 2.183107 0.000000 13 H 2.834505 1.104839 0.000000 14 H 2.312054 1.104844 1.769903 0.000000 15 C 3.887556 2.494976 2.807830 3.470635 0.000000 16 C 3.498220 3.010104 3.646049 3.885947 1.541584 17 C 5.660225 4.328076 4.858785 4.976444 2.369066 18 H 4.085273 2.710573 2.602591 3.785090 1.101951 19 H 4.373924 4.076664 4.650068 4.959866 2.301500 20 H 6.439869 5.281647 5.789171 5.990021 3.102969 21 H 6.156252 4.597569 5.091863 5.077768 3.015165 22 O 5.274148 3.743351 3.980473 4.600681 1.430361 23 O 4.619494 3.702271 4.486922 4.261263 2.266093 16 17 18 19 20 16 C 0.000000 17 C 2.714509 0.000000 18 H 2.250735 3.287026 0.000000 19 H 1.077242 2.874549 2.858373 0.000000 20 H 3.173366 1.094818 3.891744 2.942616 0.000000 21 H 3.619567 1.092856 3.894037 3.926011 1.847217 22 O 2.440795 1.478154 2.003729 2.746621 2.069095 23 O 1.936701 1.410325 3.349123 2.282862 2.068685 21 22 23 21 H 0.000000 22 O 2.082791 0.000000 23 O 2.102860 2.256631 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739524 -1.513129 0.440638 2 6 0 1.337461 -0.889362 -0.785994 3 6 0 0.195017 0.877328 0.811389 4 6 0 -0.050869 -0.609653 1.215065 5 1 0 0.789732 -2.564117 0.619911 6 1 0 1.805896 -1.609412 -1.481437 7 1 0 -0.301783 1.582768 1.498227 8 1 0 -0.379380 -0.821591 2.224643 9 6 0 2.308238 0.251132 -0.422530 10 1 0 2.574891 0.832774 -1.320302 11 1 0 3.247761 -0.197634 -0.048166 12 6 0 1.697933 1.164491 0.664999 13 1 0 1.849811 2.226742 0.401895 14 1 0 2.209489 1.005328 1.631259 15 6 0 -0.423666 0.941063 -0.628757 16 6 0 -0.056696 -0.456209 -1.166758 17 6 0 -2.408438 -0.098549 0.140892 18 1 0 -0.110048 1.792183 -1.254484 19 1 0 -0.621562 -0.932516 -1.950665 20 1 0 -3.166177 -0.507493 -0.535292 21 1 0 -2.782683 0.235937 1.111661 22 8 0 -1.844254 1.084240 -0.542954 23 8 0 -1.299116 -0.964944 0.229090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048402 1.2055128 1.0829614 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.6538546723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003953 -0.003144 -0.000761 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.540207361684E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 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 -0.001259807 0.002389873 -0.000971103 2 6 0.000734049 0.000111523 0.000326561 3 6 0.000283202 -0.000244510 -0.000630172 4 6 0.000788581 -0.001560186 0.001168370 5 1 -0.000129300 -0.000072313 -0.000071758 6 1 -0.000190113 -0.000023573 0.000039707 7 1 0.000182124 -0.000058345 -0.000363918 8 1 -0.000145160 -0.000326959 0.000336135 9 6 -0.000154571 -0.000082041 -0.000160469 10 1 0.000513757 -0.000124515 -0.000106599 11 1 -0.000134216 -0.000018437 -0.000336139 12 6 -0.000034062 0.000290261 0.000123382 13 1 -0.000831258 -0.000347168 0.000394859 14 1 0.000160592 0.000280531 0.000261529 15 6 0.000577554 0.000638741 -0.000281340 16 6 -0.001214009 0.000134226 -0.000141095 17 6 0.001254870 -0.000719484 -0.000124812 18 1 -0.000046502 0.000075878 0.000082999 19 1 -0.000116232 -0.000358008 0.000678865 20 1 -0.000087440 0.000048890 -0.000017849 21 1 0.000175963 -0.000094935 -0.000129678 22 8 -0.000100547 -0.000107298 0.000343949 23 8 -0.000227473 0.000167848 -0.000421426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389873 RMS 0.000559178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027829 RMS 0.000317332 Search for a saddle point. Step number 90 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 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 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 --- -0.05175 0.00139 0.00832 0.01181 0.01591 Eigenvalues --- 0.01981 0.02275 0.02532 0.03066 0.03346 Eigenvalues --- 0.03575 0.03733 0.03951 0.04043 0.04167 Eigenvalues --- 0.04517 0.04690 0.05211 0.05626 0.05785 Eigenvalues --- 0.05873 0.06698 0.07515 0.07710 0.07940 Eigenvalues --- 0.08114 0.08362 0.08585 0.08900 0.09117 Eigenvalues --- 0.09446 0.09651 0.11915 0.11934 0.14711 Eigenvalues --- 0.16545 0.19303 0.20519 0.20943 0.22500 Eigenvalues --- 0.22834 0.23866 0.24433 0.24887 0.25136 Eigenvalues --- 0.25253 0.25522 0.26064 0.26762 0.27245 Eigenvalues --- 0.27692 0.27862 0.28389 0.30161 0.30795 Eigenvalues --- 0.31165 0.31579 0.33044 0.34752 0.41088 Eigenvalues --- 0.43198 0.49993 0.68038 Eigenvectors required to have negative eigenvalues: R21 A39 A6 D8 D24 1 0.43789 -0.22844 -0.21754 0.19152 -0.17136 D44 D73 A37 D47 D10 1 -0.16484 0.16329 0.15210 -0.14856 0.14788 RFO step: Lambda0=1.297533946D-08 Lambda=-8.47964962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05079423 RMS(Int)= 0.00213088 Iteration 2 RMS(Cart)= 0.00248086 RMS(Int)= 0.00048591 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00048591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83537 -0.00065 0.00000 -0.00462 -0.00471 2.83066 R2 2.69955 0.00203 0.00000 0.01393 0.01392 2.71347 R3 2.01700 -0.00010 0.00000 -0.00131 -0.00131 2.01568 R4 2.08859 0.00001 0.00000 0.00040 0.00040 2.08899 R5 2.91241 0.00002 0.00000 0.00220 0.00231 2.91472 R6 2.85109 -0.00005 0.00000 -0.00751 -0.00737 2.84372 R7 2.94853 0.00057 0.00000 0.00565 0.00571 2.95424 R8 2.08402 0.00003 0.00000 -0.00087 -0.00087 2.08315 R9 2.90468 0.00044 0.00000 0.00804 0.00790 2.91258 R10 2.96443 0.00054 0.00000 -0.00082 -0.00096 2.96347 R11 2.04587 0.00042 0.00000 0.00226 0.00226 2.04813 R12 2.08334 0.00004 0.00000 0.00215 0.00215 2.08549 R13 2.09090 -0.00003 0.00000 -0.00333 -0.00333 2.08757 R14 2.92109 -0.00005 0.00000 -0.00208 -0.00202 2.91906 R15 2.08784 0.00006 0.00000 -0.00394 -0.00394 2.08390 R16 2.08785 0.00001 0.00000 0.00292 0.00292 2.09077 R17 2.91317 0.00009 0.00000 -0.00173 -0.00197 2.91120 R18 2.08239 -0.00009 0.00000 -0.00109 -0.00109 2.08130 R19 2.70299 0.00033 0.00000 0.00224 0.00225 2.70524 R20 2.03569 -0.00050 0.00000 -0.00390 -0.00390 2.03179 R21 3.65983 0.00033 0.00000 0.00728 0.00723 3.66707 R22 2.06891 -0.00005 0.00000 -0.00075 -0.00075 2.06816 R23 2.06520 0.00002 0.00000 -0.00090 -0.00090 2.06430 R24 2.79331 -0.00040 0.00000 -0.00325 -0.00306 2.79025 R25 2.66513 0.00096 0.00000 0.00984 0.00996 2.67509 A1 1.98314 -0.00001 0.00000 0.00677 0.00643 1.98957 A2 2.12695 -0.00002 0.00000 -0.00272 -0.00257 2.12438 A3 2.16244 0.00002 0.00000 -0.00557 -0.00538 2.15706 A4 1.99596 -0.00022 0.00000 -0.00546 -0.00561 1.99035 A5 1.94536 -0.00008 0.00000 0.01638 0.01587 1.96123 A6 1.52821 0.00046 0.00000 0.00412 0.00478 1.53299 A7 1.94286 0.00006 0.00000 0.00077 0.00148 1.94434 A8 2.00412 0.00010 0.00000 0.00966 0.00970 2.01382 A9 2.01431 -0.00028 0.00000 -0.02457 -0.02545 1.98886 A10 1.95788 -0.00002 0.00000 0.01128 0.01107 1.96895 A11 1.93560 -0.00030 0.00000 -0.02418 -0.02468 1.91093 A12 1.78655 0.00036 0.00000 -0.00373 -0.00296 1.78359 A13 1.96089 0.00007 0.00000 -0.00217 -0.00136 1.95954 A14 1.94777 -0.00002 0.00000 -0.00507 -0.00505 1.94272 A15 1.86565 -0.00008 0.00000 0.02420 0.02327 1.88892 A16 1.95550 -0.00048 0.00000 -0.01564 -0.01641 1.93909 A17 2.15269 0.00040 0.00000 0.00101 0.00085 2.15354 A18 2.06649 0.00006 0.00000 -0.00104 -0.00092 2.06558 A19 1.92914 0.00002 0.00000 -0.00918 -0.00867 1.92048 A20 1.89074 -0.00014 0.00000 0.01623 0.01729 1.90803 A21 1.93316 0.00017 0.00000 -0.01063 -0.01357 1.91959 A22 1.85890 0.00008 0.00000 0.00207 0.00173 1.86062 A23 1.93552 -0.00015 0.00000 -0.00296 -0.00222 1.93329 A24 1.91438 0.00002 0.00000 0.00564 0.00653 1.92091 A25 1.92054 -0.00001 0.00000 -0.00626 -0.00882 1.91172 A26 1.91422 0.00013 0.00000 0.01987 0.02072 1.93494 A27 1.92039 -0.00023 0.00000 -0.01772 -0.01658 1.90381 A28 1.92440 -0.00013 0.00000 0.00883 0.00946 1.93386 A29 1.85785 0.00002 0.00000 0.00107 0.00054 1.85838 A30 1.76163 -0.00020 0.00000 0.00004 -0.00023 1.76140 A31 2.02688 -0.00004 0.00000 0.00147 0.00139 2.02827 A32 1.91845 0.00028 0.00000 -0.00318 -0.00279 1.91566 A33 2.01989 -0.00001 0.00000 0.00395 0.00384 2.02373 A34 1.92632 0.00025 0.00000 0.00206 0.00215 1.92848 A35 1.81255 -0.00021 0.00000 -0.00432 -0.00431 1.80824 A36 1.97373 0.00035 0.00000 -0.00044 -0.00102 1.97271 A37 2.14272 -0.00027 0.00000 0.00519 0.00558 2.14830 A38 1.91292 0.00086 0.00000 0.00697 0.00696 1.91988 A39 2.12928 -0.00012 0.00000 -0.00117 -0.00110 2.12818 A40 1.40387 -0.00035 0.00000 -0.00141 -0.00134 1.40254 A41 1.64280 -0.00035 0.00000 -0.01716 -0.01712 1.62568 A42 2.01079 -0.00004 0.00000 0.00215 0.00215 2.01294 A43 1.85180 0.00017 0.00000 0.00261 0.00260 1.85440 A44 1.93217 0.00011 0.00000 -0.00636 -0.00631 1.92586 A45 1.87208 0.00007 0.00000 0.00090 0.00089 1.87297 A46 1.98431 0.00034 0.00000 0.00449 0.00442 1.98873 A47 1.79290 -0.00074 0.00000 -0.00429 -0.00426 1.78864 A48 1.90364 0.00056 0.00000 0.00548 0.00537 1.90901 A49 1.87355 0.00053 0.00000 -0.00055 -0.00065 1.87290 A50 3.84093 -0.00023 0.00000 -0.02399 -0.02540 3.81553 A51 2.12532 0.00011 0.00000 -0.02244 -0.02251 2.10280 D1 -2.96989 0.00007 0.00000 0.01073 0.01041 -2.95948 D2 1.09048 0.00025 0.00000 0.00000 -0.00079 1.08969 D3 -0.94121 0.00037 0.00000 0.02251 0.02249 -0.91872 D4 0.02105 -0.00003 0.00000 -0.00038 -0.00039 0.02067 D5 -2.20176 0.00015 0.00000 -0.01111 -0.01159 -2.21335 D6 2.04973 0.00027 0.00000 0.01140 0.01169 2.06142 D7 -0.25896 -0.00004 0.00000 -0.03077 -0.03066 -0.28962 D8 -2.90689 0.00003 0.00000 0.00310 0.00347 -2.90342 D9 3.03680 0.00006 0.00000 -0.01972 -0.01993 3.01687 D10 0.38888 0.00013 0.00000 0.01415 0.01419 0.40307 D11 -2.93576 -0.00015 0.00000 0.11111 0.11149 -2.82426 D12 1.31690 -0.00017 0.00000 0.10427 0.10422 1.42112 D13 -0.78342 -0.00021 0.00000 0.09350 0.09358 -0.68984 D14 1.09616 0.00017 0.00000 0.10442 0.10468 1.20084 D15 -0.93437 0.00015 0.00000 0.09757 0.09741 -0.83696 D16 -3.03469 0.00011 0.00000 0.08680 0.08676 -2.94792 D17 -1.22842 0.00024 0.00000 0.11344 0.11351 -1.11491 D18 3.02424 0.00022 0.00000 0.10660 0.10623 3.13047 D19 0.92392 0.00018 0.00000 0.09582 0.09559 1.01951 D20 1.58530 0.00026 0.00000 -0.00185 -0.00189 1.58341 D21 -1.84215 0.00013 0.00000 0.01117 0.01102 -1.83113 D22 0.05444 0.00019 0.00000 -0.00297 -0.00288 0.05156 D23 -2.67686 0.00027 0.00000 -0.00421 -0.00401 -2.68087 D24 0.17888 0.00014 0.00000 0.00882 0.00890 0.18778 D25 2.07547 0.00019 0.00000 -0.00533 -0.00501 2.07046 D26 -0.38090 0.00017 0.00000 -0.01847 -0.01795 -0.39885 D27 2.47484 0.00004 0.00000 -0.00544 -0.00504 2.46980 D28 -1.91176 0.00010 0.00000 -0.01959 -0.01894 -1.93070 D29 -3.00022 -0.00006 0.00000 0.01459 0.01493 -2.98529 D30 -0.32543 0.00000 0.00000 -0.01651 -0.01642 -0.34185 D31 -0.79182 -0.00022 0.00000 0.00136 0.00224 -0.78958 D32 1.88297 -0.00016 0.00000 -0.02973 -0.02911 1.85385 D33 1.19284 -0.00024 0.00000 0.01733 0.01732 1.21016 D34 -2.41556 -0.00018 0.00000 -0.01377 -0.01403 -2.42959 D35 1.04417 0.00052 0.00000 0.09442 0.09432 1.13849 D36 -3.11917 0.00044 0.00000 0.11422 0.11390 -3.00526 D37 -1.08115 0.00041 0.00000 0.11686 0.11683 -0.96432 D38 -3.03228 0.00031 0.00000 0.08859 0.08868 -2.94361 D39 -0.91243 0.00023 0.00000 0.10838 0.10826 -0.80417 D40 1.12559 0.00020 0.00000 0.11103 0.11119 1.23677 D41 -0.89006 0.00028 0.00000 0.09745 0.09762 -0.79244 D42 1.22979 0.00021 0.00000 0.11725 0.11720 1.34699 D43 -3.01538 0.00017 0.00000 0.11990 0.12013 -2.89525 D44 -0.62710 0.00000 0.00000 -0.00407 -0.00423 -0.63133 D45 -2.82561 0.00020 0.00000 -0.00996 -0.00974 -2.83535 D46 1.40720 0.00029 0.00000 -0.00298 -0.00301 1.40419 D47 -2.72427 -0.00017 0.00000 -0.01274 -0.01310 -2.73738 D48 1.36040 0.00003 0.00000 -0.01863 -0.01861 1.34179 D49 -0.68997 0.00012 0.00000 -0.01165 -0.01188 -0.70186 D50 1.40853 -0.00020 0.00000 -0.02315 -0.02403 1.38450 D51 -0.78998 -0.00001 0.00000 -0.02905 -0.02954 -0.81952 D52 -2.84036 0.00009 0.00000 -0.02206 -0.02281 -2.86317 D53 -0.24063 -0.00038 0.00000 -0.12758 -0.12725 -0.36788 D54 -2.35440 -0.00046 0.00000 -0.15402 -0.15356 -2.50796 D55 1.90802 -0.00035 0.00000 -0.14887 -0.14909 1.75893 D56 -0.20574 -0.00042 0.00000 -0.17531 -0.17541 -0.38115 D57 -2.32681 -0.00033 0.00000 -0.14463 -0.14428 -2.47108 D58 1.84261 -0.00041 0.00000 -0.17108 -0.17059 1.67202 D59 -0.71473 -0.00015 0.00000 -0.00757 -0.00732 -0.72205 D60 2.71022 0.00001 0.00000 -0.02167 -0.02130 2.68892 D61 1.15867 0.00063 0.00000 -0.00052 -0.00023 1.15844 D62 1.48844 -0.00036 0.00000 -0.00335 -0.00345 1.48498 D63 -1.36980 -0.00020 0.00000 -0.01745 -0.01743 -1.38723 D64 -2.92134 0.00042 0.00000 0.00370 0.00364 -2.91770 D65 -2.74321 -0.00046 0.00000 -0.00479 -0.00488 -2.74809 D66 0.68174 -0.00030 0.00000 -0.01888 -0.01886 0.66288 D67 -0.86980 0.00032 0.00000 0.00226 0.00221 -0.86759 D68 -1.08102 -0.00007 0.00000 -0.00332 -0.00336 -1.08438 D69 0.84709 -0.00003 0.00000 -0.00389 -0.00400 0.84309 D70 3.02262 -0.00004 0.00000 -0.00067 -0.00087 3.02175 D71 2.71595 0.00020 0.00000 0.00131 0.00072 2.71666 D72 0.77463 -0.00003 0.00000 0.00252 0.00252 0.77715 D73 -1.35078 0.00003 0.00000 0.00104 0.00086 -1.34991 D74 -2.18368 0.00024 0.00000 0.01496 0.01501 -2.16867 D75 1.94163 0.00016 0.00000 0.01043 0.01049 1.95212 D76 -0.15457 0.00010 0.00000 0.00704 0.00717 -0.14740 D77 1.56135 -0.00019 0.00000 -0.00686 -0.00682 1.55453 D78 -2.42607 0.00015 0.00000 -0.00567 -0.00566 -2.43173 D79 -0.40931 -0.00006 0.00000 -0.00509 -0.00512 -0.41443 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.285082 0.001800 NO RMS Displacement 0.050991 0.001200 NO Predicted change in Energy=-5.745529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468998 0.947785 -0.282784 2 6 0 2.101927 1.259150 -1.701263 3 6 0 2.715819 -1.282070 -1.326320 4 6 0 3.019235 -0.365415 -0.096832 5 1 0 2.462433 1.697710 0.475715 6 1 0 1.851358 2.321077 -1.878853 7 1 0 2.985497 -2.336339 -1.150304 8 1 0 3.137585 -0.830391 0.875003 9 6 0 1.001581 0.323199 -2.241862 10 1 0 0.986554 0.354898 -3.344895 11 1 0 0.014620 0.684943 -1.902153 12 6 0 1.239809 -1.117616 -1.738467 13 1 0 0.963736 -1.853411 -2.512065 14 1 0 0.594810 -1.324926 -0.863769 15 6 0 3.611316 -0.643772 -2.444318 16 6 0 3.496890 0.851491 -2.091668 17 6 0 5.487965 -0.641722 -0.991607 18 1 0 3.360820 -0.914768 -3.482028 19 1 0 4.262715 1.558375 -2.355932 20 1 0 6.398311 -0.073798 -1.207232 21 1 0 5.627481 -1.531243 -0.373076 22 8 0 4.962922 -1.091628 -2.296241 23 8 0 4.465689 0.223010 -0.532153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497923 0.000000 3 C 2.474296 2.641069 0.000000 4 C 1.435908 2.460663 1.563316 0.000000 5 H 1.066655 2.249785 3.491507 2.212312 0.000000 6 H 2.194276 1.105446 3.746365 3.428815 2.511173 7 H 3.435816 3.743234 1.102358 2.235058 4.380764 8 H 2.224722 3.475041 2.286421 1.083823 2.646990 9 C 2.526145 1.542405 2.520658 3.024280 3.377661 10 H 3.453358 2.182489 3.121645 3.898789 4.310270 11 H 2.952188 2.174149 3.390751 3.659255 3.559739 12 C 2.809947 2.528567 1.541271 2.535178 3.784637 13 H 3.883582 3.411879 2.191396 3.503222 4.876821 14 H 3.002555 3.106485 2.171282 2.717847 3.797178 15 C 2.917220 2.539980 1.568203 2.436951 3.915235 16 C 2.082762 1.504833 2.397481 2.385033 2.894416 17 C 3.484698 3.947427 2.864764 2.640378 4.096318 18 H 3.807836 3.079262 2.279915 3.446450 4.826580 19 H 2.808591 2.277527 3.394277 3.217257 3.358371 20 H 4.163861 4.525454 3.877480 3.568779 4.632676 21 H 4.016186 4.688273 3.073847 2.870263 4.600447 22 O 3.799062 3.750393 2.454891 3.023691 4.660107 23 O 2.138752 2.833333 2.440904 1.621104 2.683947 6 7 8 9 10 6 H 0.000000 7 H 4.848565 0.000000 8 H 4.378338 2.528414 0.000000 9 C 2.201230 3.492931 3.950712 0.000000 10 H 2.600582 4.006839 4.882559 1.103591 0.000000 11 H 2.459895 4.303432 4.445418 1.104696 1.770619 12 C 3.495470 2.208766 3.242573 1.544702 2.193866 13 H 4.314531 2.484982 4.152640 2.193643 2.360244 14 H 3.987812 2.611598 3.119872 2.186531 3.021797 15 C 3.493927 2.220565 3.358144 2.790472 2.949195 16 C 2.216472 3.363027 3.429134 2.555038 2.849381 17 C 4.773917 3.026427 3.007343 4.756243 5.176284 18 H 3.913992 2.756568 4.363561 2.938806 2.695921 19 H 2.573705 4.272426 4.172656 3.489078 3.627620 20 H 5.182787 4.095075 3.942140 5.509334 5.834423 21 H 5.600610 2.869206 2.872016 5.322618 5.824726 22 O 4.637089 2.602440 3.668363 4.206770 4.359314 23 O 3.612507 3.020488 2.203088 3.864348 4.475857 11 12 13 14 15 11 H 0.000000 12 C 2.185657 0.000000 13 H 2.777778 1.102753 0.000000 14 H 2.335472 1.106389 1.769825 0.000000 15 C 3.872421 2.519285 2.911614 3.472954 0.000000 16 C 3.491398 3.016049 3.729625 3.829699 1.540541 17 C 5.704966 4.339482 4.924290 4.942274 2.373222 18 H 4.031393 2.753150 2.750980 3.830707 1.101376 19 H 4.360631 4.084133 4.748465 4.898315 2.298169 20 H 6.466074 5.289793 5.865511 5.946756 3.102030 21 H 6.225252 4.613788 5.140971 5.060743 3.023668 22 O 5.272305 3.764752 4.076811 4.602913 1.431552 23 O 4.679989 3.695778 4.527169 4.182078 2.266636 16 17 18 19 20 16 C 0.000000 17 C 2.721065 0.000000 18 H 2.251952 3.286563 0.000000 19 H 1.075177 2.864096 2.863205 0.000000 20 H 3.171219 1.094423 3.886937 2.923058 0.000000 21 H 3.629104 1.092380 3.896585 3.916636 1.847740 22 O 2.442706 1.476535 2.001025 2.741599 2.069362 23 O 1.940527 1.415594 3.349185 2.269486 2.068539 21 22 23 21 H 0.000000 22 O 2.081697 0.000000 23 O 2.110088 2.255554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755333 -1.510173 0.430335 2 6 0 1.340565 -0.878609 -0.795390 3 6 0 0.194264 0.867880 0.820474 4 6 0 -0.062832 -0.624205 1.209758 5 1 0 0.821899 -2.560078 0.606458 6 1 0 1.816228 -1.596500 -1.488491 7 1 0 -0.298286 1.578866 1.503910 8 1 0 -0.384255 -0.844150 2.221184 9 6 0 2.288552 0.290322 -0.457846 10 1 0 2.438699 0.924597 -1.348388 11 1 0 3.280983 -0.110982 -0.185106 12 6 0 1.711427 1.117010 0.712461 13 1 0 1.924452 2.190379 0.576215 14 1 0 2.195350 0.819058 1.661745 15 6 0 -0.419242 0.944591 -0.620701 16 6 0 -0.052049 -0.447576 -1.168702 17 6 0 -2.415053 -0.094654 0.133548 18 1 0 -0.107787 1.802651 -1.236947 19 1 0 -0.625769 -0.923170 -1.943727 20 1 0 -3.162711 -0.501631 -0.554303 21 1 0 -2.800053 0.232776 1.101978 22 8 0 -1.840743 1.090306 -0.534430 23 8 0 -1.302324 -0.965222 0.222162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2075013 1.2017258 1.0864839 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.6976402454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008486 -0.000582 -0.000177 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.557405438184E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9999 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 0.003629341 -0.001555343 0.000392789 2 6 -0.002130789 0.000170271 -0.001137801 3 6 -0.001157241 -0.000743767 -0.000239816 4 6 -0.000574830 0.000168194 -0.001047504 5 1 0.000188867 0.000151382 0.000153422 6 1 0.000087877 -0.000084471 -0.000258251 7 1 0.000210381 0.000195045 0.000275448 8 1 0.000162075 0.000449929 -0.000399806 9 6 -0.000446615 -0.000192640 0.000004157 10 1 -0.000278403 0.000028367 0.000095713 11 1 0.000085635 0.000055307 0.000144133 12 6 0.001810830 -0.000052682 0.000612727 13 1 0.000401286 0.000015239 -0.000059359 14 1 -0.000479704 -0.000099883 -0.000295934 15 6 -0.000103529 -0.000339037 0.000217511 16 6 0.000452369 0.001173102 -0.000430251 17 6 -0.002780726 0.000832323 0.000474697 18 1 -0.000431256 0.000111935 -0.000098893 19 1 0.000476765 0.000575381 -0.000035232 20 1 -0.000026824 0.000199711 0.000115847 21 1 -0.000140365 0.000053094 0.000056558 22 8 0.000153368 -0.000351603 -0.000198711 23 8 0.000891487 -0.000759854 0.001658554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629341 RMS 0.000816295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820222 RMS 0.000595380 Search for a saddle point. Step number 91 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 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 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 --- -0.05652 0.00310 0.00868 0.01140 0.01515 Eigenvalues --- 0.01980 0.02257 0.02562 0.03064 0.03340 Eigenvalues --- 0.03572 0.03733 0.03954 0.04005 0.04169 Eigenvalues --- 0.04516 0.04664 0.05206 0.05619 0.05777 Eigenvalues --- 0.05861 0.06675 0.07525 0.07632 0.07931 Eigenvalues --- 0.08074 0.08279 0.08563 0.08887 0.09115 Eigenvalues --- 0.09430 0.09624 0.11858 0.11912 0.14648 Eigenvalues --- 0.16452 0.19347 0.20549 0.20889 0.22473 Eigenvalues --- 0.22775 0.23841 0.24444 0.24883 0.25137 Eigenvalues --- 0.25253 0.25529 0.26069 0.26760 0.27239 Eigenvalues --- 0.27681 0.27851 0.28383 0.30125 0.30746 Eigenvalues --- 0.31054 0.31521 0.32914 0.34712 0.41158 Eigenvalues --- 0.43202 0.49959 0.67842 Eigenvectors required to have negative eigenvalues: R21 A39 A6 D8 D44 1 -0.44758 0.22633 0.21145 -0.18821 0.16943 A37 D47 D73 D24 D10 1 -0.15634 0.15574 -0.15252 0.14738 -0.14650 RFO step: Lambda0=1.010445843D-04 Lambda=-3.22098988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01605654 RMS(Int)= 0.00020827 Iteration 2 RMS(Cart)= 0.00024199 RMS(Int)= 0.00005020 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83066 0.00092 0.00000 0.00400 0.00398 2.83464 R2 2.71347 -0.00144 0.00000 -0.00913 -0.00912 2.70436 R3 2.01568 0.00021 0.00000 0.00062 0.00062 2.01630 R4 2.08899 -0.00006 0.00000 -0.00081 -0.00081 2.08818 R5 2.91472 0.00033 0.00000 0.00035 0.00033 2.91506 R6 2.84372 -0.00072 0.00000 0.00622 0.00623 2.84996 R7 2.95424 -0.00085 0.00000 -0.00280 -0.00277 2.95147 R8 2.08315 -0.00009 0.00000 0.00021 0.00021 2.08336 R9 2.91258 -0.00103 0.00000 -0.00796 -0.00797 2.90461 R10 2.96347 -0.00133 0.00000 0.00238 0.00237 2.96584 R11 2.04813 -0.00053 0.00000 -0.00175 -0.00175 2.04638 R12 2.08549 -0.00009 0.00000 -0.00086 -0.00086 2.08463 R13 2.08757 -0.00001 0.00000 0.00080 0.00080 2.08837 R14 2.91906 0.00074 0.00000 0.00143 0.00141 2.92048 R15 2.08390 -0.00007 0.00000 0.00159 0.00159 2.08549 R16 2.09077 0.00006 0.00000 -0.00027 -0.00027 2.09051 R17 2.91120 0.00024 0.00000 0.00185 0.00184 2.91304 R18 2.08130 0.00016 0.00000 0.00019 0.00019 2.08149 R19 2.70524 -0.00058 0.00000 -0.00134 -0.00133 2.70391 R20 2.03179 0.00073 0.00000 0.00228 0.00228 2.03408 R21 3.66707 0.00045 0.00000 -0.01721 -0.01722 3.64984 R22 2.06816 0.00006 0.00000 0.00056 0.00056 2.06872 R23 2.06430 -0.00003 0.00000 0.00043 0.00043 2.06473 R24 2.79025 0.00088 0.00000 0.00199 0.00201 2.79225 R25 2.67509 -0.00170 0.00000 -0.00569 -0.00568 2.66940 A1 1.98957 0.00015 0.00000 -0.00392 -0.00397 1.98560 A2 2.12438 -0.00004 0.00000 0.00104 0.00105 2.12543 A3 2.15706 -0.00004 0.00000 0.00421 0.00422 2.16128 A4 1.99035 0.00038 0.00000 0.00502 0.00502 1.99537 A5 1.96123 0.00059 0.00000 -0.00514 -0.00519 1.95604 A6 1.53299 -0.00182 0.00000 -0.00197 -0.00193 1.53106 A7 1.94434 -0.00010 0.00000 -0.00246 -0.00240 1.94194 A8 2.01382 -0.00005 0.00000 -0.00481 -0.00479 2.00904 A9 1.98886 0.00079 0.00000 0.00975 0.00968 1.99854 A10 1.96895 -0.00011 0.00000 -0.00558 -0.00561 1.96334 A11 1.91093 0.00084 0.00000 0.00444 0.00443 1.91535 A12 1.78359 -0.00139 0.00000 0.00302 0.00307 1.78666 A13 1.95954 -0.00004 0.00000 0.00562 0.00568 1.96521 A14 1.94272 0.00019 0.00000 -0.00086 -0.00082 1.94190 A15 1.88892 0.00043 0.00000 -0.00709 -0.00718 1.88174 A16 1.93909 0.00039 0.00000 0.00982 0.00970 1.94879 A17 2.15354 -0.00043 0.00000 0.00124 0.00110 2.15464 A18 2.06558 0.00009 0.00000 0.00201 0.00190 2.06747 A19 1.92048 0.00006 0.00000 0.00224 0.00229 1.92276 A20 1.90803 0.00021 0.00000 -0.00635 -0.00623 1.90180 A21 1.91959 -0.00046 0.00000 0.00581 0.00550 1.92509 A22 1.86062 -0.00010 0.00000 -0.00031 -0.00035 1.86028 A23 1.93329 0.00016 0.00000 -0.00012 -0.00004 1.93326 A24 1.92091 0.00015 0.00000 -0.00161 -0.00152 1.91940 A25 1.91172 0.00031 0.00000 0.00285 0.00261 1.91434 A26 1.93494 -0.00015 0.00000 -0.00596 -0.00587 1.92907 A27 1.90381 0.00036 0.00000 0.00976 0.00986 1.91367 A28 1.93386 0.00001 0.00000 -0.00230 -0.00225 1.93161 A29 1.85838 -0.00017 0.00000 -0.00356 -0.00360 1.85478 A30 1.76140 0.00056 0.00000 0.00227 0.00223 1.76363 A31 2.02827 0.00032 0.00000 -0.00313 -0.00313 2.02514 A32 1.91566 -0.00124 0.00000 -0.00212 -0.00207 1.91359 A33 2.02373 -0.00049 0.00000 -0.00257 -0.00257 2.02116 A34 1.92848 -0.00004 0.00000 -0.00206 -0.00204 1.92644 A35 1.80824 0.00075 0.00000 0.00701 0.00701 1.81525 A36 1.97271 -0.00047 0.00000 -0.00495 -0.00501 1.96770 A37 2.14830 0.00048 0.00000 -0.00403 -0.00398 2.14432 A38 1.91988 -0.00164 0.00000 -0.00317 -0.00317 1.91671 A39 2.12818 0.00006 0.00000 0.00688 0.00687 2.13504 A40 1.40254 0.00042 0.00000 0.00361 0.00360 1.40614 A41 1.62568 0.00083 0.00000 0.00820 0.00818 1.63386 A42 2.01294 0.00013 0.00000 -0.00110 -0.00110 2.01184 A43 1.85440 -0.00034 0.00000 -0.00130 -0.00129 1.85311 A44 1.92586 -0.00059 0.00000 0.00308 0.00309 1.92894 A45 1.87297 -0.00026 0.00000 -0.00088 -0.00089 1.87208 A46 1.98873 -0.00039 0.00000 -0.00287 -0.00288 1.98586 A47 1.78864 0.00167 0.00000 0.00355 0.00355 1.79218 A48 1.90901 -0.00124 0.00000 -0.00456 -0.00457 1.90444 A49 1.87290 -0.00105 0.00000 -0.00063 -0.00065 1.87226 A50 3.81553 0.00067 0.00000 0.01261 0.01248 3.82801 A51 2.10280 -0.00005 0.00000 0.00684 0.00684 2.10965 D1 -2.95948 -0.00029 0.00000 -0.00931 -0.00932 -2.96880 D2 1.08969 -0.00100 0.00000 -0.00567 -0.00572 1.08397 D3 -0.91872 -0.00115 0.00000 -0.01468 -0.01466 -0.93338 D4 0.02067 0.00024 0.00000 -0.00018 -0.00019 0.02048 D5 -2.21335 -0.00046 0.00000 0.00346 0.00342 -2.20993 D6 2.06142 -0.00062 0.00000 -0.00555 -0.00552 2.05590 D7 -0.28962 0.00035 0.00000 0.01722 0.01724 -0.27238 D8 -2.90342 0.00020 0.00000 -0.00901 -0.00899 -2.91241 D9 3.01687 -0.00019 0.00000 0.00825 0.00825 3.02512 D10 0.40307 -0.00034 0.00000 -0.01798 -0.01799 0.38508 D11 -2.82426 0.00081 0.00000 -0.03431 -0.03425 -2.85851 D12 1.42112 0.00077 0.00000 -0.03151 -0.03150 1.38962 D13 -0.68984 0.00075 0.00000 -0.02913 -0.02910 -0.71894 D14 1.20084 -0.00011 0.00000 -0.03474 -0.03472 1.16612 D15 -0.83696 -0.00015 0.00000 -0.03195 -0.03197 -0.86893 D16 -2.94792 -0.00018 0.00000 -0.02957 -0.02957 -2.97749 D17 -1.11491 -0.00069 0.00000 -0.03461 -0.03461 -1.14952 D18 3.13047 -0.00073 0.00000 -0.03181 -0.03186 3.09861 D19 1.01951 -0.00075 0.00000 -0.02944 -0.02946 0.99005 D20 1.58341 0.00021 0.00000 0.00343 0.00340 1.58681 D21 -1.83113 0.00049 0.00000 -0.00366 -0.00366 -1.83479 D22 0.05156 0.00056 0.00000 0.00234 0.00233 0.05388 D23 -2.68087 -0.00030 0.00000 0.00716 0.00717 -2.67370 D24 0.18778 -0.00002 0.00000 0.00008 0.00010 0.18788 D25 2.07046 0.00005 0.00000 0.00607 0.00609 2.07655 D26 -0.39885 0.00029 0.00000 0.00855 0.00858 -0.39026 D27 2.46980 0.00057 0.00000 0.00146 0.00152 2.47132 D28 -1.93070 0.00065 0.00000 0.00746 0.00751 -1.92319 D29 -2.98529 -0.00022 0.00000 -0.01520 -0.01520 -3.00048 D30 -0.34185 -0.00026 0.00000 0.00913 0.00915 -0.33270 D31 -0.78958 0.00029 0.00000 -0.00851 -0.00847 -0.79805 D32 1.85385 0.00026 0.00000 0.01582 0.01588 1.86973 D33 1.21016 0.00044 0.00000 -0.01330 -0.01334 1.19682 D34 -2.42959 0.00041 0.00000 0.01103 0.01101 -2.41858 D35 1.13849 -0.00063 0.00000 -0.02728 -0.02727 1.11121 D36 -3.00526 -0.00051 0.00000 -0.03220 -0.03223 -3.03749 D37 -0.96432 -0.00058 0.00000 -0.03412 -0.03412 -0.99844 D38 -2.94361 -0.00016 0.00000 -0.02703 -0.02700 -2.97061 D39 -0.80417 -0.00004 0.00000 -0.03196 -0.03195 -0.83613 D40 1.23677 -0.00011 0.00000 -0.03387 -0.03385 1.20293 D41 -0.79244 0.00037 0.00000 -0.02940 -0.02937 -0.82181 D42 1.34699 0.00049 0.00000 -0.03432 -0.03432 1.31267 D43 -2.89525 0.00041 0.00000 -0.03624 -0.03621 -2.93146 D44 -0.63133 -0.00065 0.00000 0.00835 0.00833 -0.62300 D45 -2.83535 -0.00065 0.00000 0.01177 0.01179 -2.82356 D46 1.40419 -0.00092 0.00000 0.00631 0.00631 1.41050 D47 -2.73738 0.00019 0.00000 0.01357 0.01354 -2.72383 D48 1.34179 0.00020 0.00000 0.01699 0.01700 1.35879 D49 -0.70186 -0.00007 0.00000 0.01153 0.01152 -0.69034 D50 1.38450 -0.00019 0.00000 0.01195 0.01188 1.39638 D51 -0.81952 -0.00018 0.00000 0.01537 0.01534 -0.80418 D52 -2.86317 -0.00045 0.00000 0.00992 0.00986 -2.85331 D53 -0.36788 0.00035 0.00000 0.03894 0.03899 -0.32889 D54 -2.50796 0.00032 0.00000 0.04604 0.04610 -2.46186 D55 1.75893 0.00022 0.00000 0.04559 0.04557 1.80451 D56 -0.38115 0.00019 0.00000 0.05269 0.05268 -0.32846 D57 -2.47108 0.00028 0.00000 0.04414 0.04419 -2.42690 D58 1.67202 0.00026 0.00000 0.05124 0.05129 1.72332 D59 -0.72205 -0.00010 0.00000 -0.00078 -0.00075 -0.72280 D60 2.68892 -0.00046 0.00000 0.00812 0.00818 2.69710 D61 1.15844 -0.00170 0.00000 -0.00260 -0.00258 1.15586 D62 1.48498 0.00042 0.00000 -0.00457 -0.00458 1.48041 D63 -1.38723 0.00007 0.00000 0.00433 0.00435 -1.38288 D64 -2.91770 -0.00117 0.00000 -0.00639 -0.00641 -2.92411 D65 -2.74809 0.00104 0.00000 0.00129 0.00129 -2.74680 D66 0.66288 0.00069 0.00000 0.01019 0.01022 0.67310 D67 -0.86759 -0.00055 0.00000 -0.00053 -0.00054 -0.86814 D68 -1.08438 0.00014 0.00000 -0.00626 -0.00625 -1.09064 D69 0.84309 0.00012 0.00000 -0.00577 -0.00577 0.83732 D70 3.02175 -0.00002 0.00000 -0.00562 -0.00563 3.01612 D71 2.71666 -0.00059 0.00000 -0.00193 -0.00199 2.71467 D72 0.77715 -0.00030 0.00000 0.00203 0.00204 0.77919 D73 -1.34991 -0.00021 0.00000 -0.00345 -0.00348 -1.35339 D74 -2.16867 -0.00012 0.00000 -0.00133 -0.00132 -2.16999 D75 1.95212 0.00006 0.00000 0.00122 0.00122 1.95334 D76 -0.14740 -0.00019 0.00000 0.00312 0.00314 -0.14426 D77 1.55453 0.00049 0.00000 -0.00254 -0.00254 1.55199 D78 -2.43173 -0.00023 0.00000 -0.00381 -0.00381 -2.43554 D79 -0.41443 0.00028 0.00000 -0.00405 -0.00407 -0.41850 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.088406 0.001800 NO RMS Displacement 0.016046 0.001200 NO Predicted change in Energy=-1.161296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477490 0.953667 -0.283864 2 6 0 2.107264 1.259094 -1.705037 3 6 0 2.713652 -1.282919 -1.322651 4 6 0 3.008564 -0.361913 -0.096211 5 1 0 2.477033 1.707416 0.471327 6 1 0 1.860218 2.319572 -1.893219 7 1 0 2.989118 -2.334080 -1.136594 8 1 0 3.134241 -0.821836 0.876079 9 6 0 0.997166 0.324637 -2.228513 10 1 0 0.949519 0.370311 -3.329675 11 1 0 0.020579 0.682871 -1.855370 12 6 0 1.245916 -1.123789 -1.750389 13 1 0 0.994427 -1.845487 -2.546523 14 1 0 0.582259 -1.359615 -0.897318 15 6 0 3.611700 -0.648915 -2.442802 16 6 0 3.505394 0.848896 -2.094184 17 6 0 5.482387 -0.639136 -0.988217 18 1 0 3.354767 -0.919387 -3.479180 19 1 0 4.268247 1.558441 -2.364757 20 1 0 6.395745 -0.076900 -1.207490 21 1 0 5.618313 -1.523591 -0.361274 22 8 0 4.960679 -1.101216 -2.291134 23 8 0 4.463394 0.228418 -0.536107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500029 0.000000 3 C 2.477330 2.641166 0.000000 4 C 1.431085 2.455266 1.561851 0.000000 5 H 1.066982 2.252617 3.495203 2.210598 0.000000 6 H 2.199261 1.105015 3.745910 3.426121 2.519182 7 H 3.434849 3.743220 1.102469 2.229847 4.379649 8 H 2.220180 3.470895 2.285586 1.082899 2.644401 9 C 2.523628 1.542581 2.520148 3.010612 3.375088 10 H 3.457161 2.183978 3.142210 3.902706 4.309149 11 H 2.929056 2.169997 3.376501 3.621363 3.535163 12 C 2.825472 2.534188 1.537053 2.534500 3.803602 13 H 3.892861 3.403665 2.184052 3.501681 4.891693 14 H 3.052785 3.136190 2.174771 2.743016 3.856168 15 C 2.918169 2.539315 1.569455 2.439802 3.915598 16 C 2.084423 1.508133 2.401407 2.388472 2.894206 17 C 3.473117 3.938092 2.862202 2.644301 4.082736 18 H 3.806309 3.074025 2.278992 3.446029 4.824626 19 H 2.811170 2.279185 3.402363 3.228136 3.357680 20 H 4.155464 4.519238 3.876281 3.576195 4.621528 21 H 4.000946 4.677232 3.069076 2.868893 4.582605 22 O 3.797092 3.749207 2.453591 3.029028 4.657049 23 O 2.129185 2.824897 2.442209 1.630500 2.673572 6 7 8 9 10 6 H 0.000000 7 H 4.848028 0.000000 8 H 4.377282 2.521665 0.000000 9 C 2.199329 3.496989 3.939541 0.000000 10 H 2.586967 4.035257 4.886982 1.103139 0.000000 11 H 2.462619 4.293117 4.406796 1.105120 1.770367 12 C 3.500643 2.209141 3.248890 1.545450 2.194158 13 H 4.303966 2.491067 4.164237 2.193303 2.350555 14 H 4.020126 2.607644 3.153848 2.186534 3.007305 15 C 3.490221 2.221164 3.357505 2.798126 2.985393 16 C 2.215825 3.363756 3.428055 2.565950 2.878885 17 C 4.763727 3.018483 3.003792 4.752305 5.200799 18 H 3.903820 2.760936 4.361930 2.944494 2.733293 19 H 2.569100 4.277414 4.177882 3.498686 3.654678 20 H 5.175357 4.087174 3.941269 5.508936 5.862171 21 H 5.589279 2.858440 2.862537 5.315781 5.847727 22 O 4.633896 2.596145 3.666766 4.212649 4.396972 23 O 3.604332 3.016698 2.205436 3.858527 4.491267 11 12 13 14 15 11 H 0.000000 12 C 2.185519 0.000000 13 H 2.796188 1.103596 0.000000 14 H 2.324886 1.106248 1.768002 0.000000 15 C 3.874903 2.510353 2.879698 3.474353 0.000000 16 C 3.496931 3.019093 3.710696 3.854183 1.541516 17 C 5.686036 4.331684 4.901570 4.953647 2.369680 18 H 4.039901 2.734548 2.701613 3.814002 1.101477 19 H 4.366781 4.087332 4.726273 4.924929 2.304249 20 H 6.452887 5.283130 5.839105 5.961392 3.099049 21 H 6.199631 4.605143 5.124379 5.067157 3.020648 22 O 5.270431 3.753982 4.043553 4.602180 1.430848 23 O 4.656779 3.695282 4.514044 4.208983 2.265078 16 17 18 19 20 16 C 0.000000 17 C 2.710334 0.000000 18 H 2.251162 3.287889 0.000000 19 H 1.076386 2.863275 2.866359 0.000000 20 H 3.161876 1.094720 3.888176 2.922304 0.000000 21 H 3.618854 1.092609 3.900006 3.916062 1.847538 22 O 2.441226 1.477597 2.005859 2.749301 2.069523 23 O 1.931415 1.412586 3.347864 2.269582 2.068322 21 22 23 21 H 0.000000 22 O 2.082125 0.000000 23 O 2.105692 2.257286 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747779 -1.511149 0.439120 2 6 0 1.335453 -0.885658 -0.791118 3 6 0 0.196322 0.874592 0.815012 4 6 0 -0.051957 -0.614265 1.216310 5 1 0 0.809066 -2.560939 0.619779 6 1 0 1.808273 -1.603682 -1.485338 7 1 0 -0.302055 1.583750 1.496300 8 1 0 -0.379612 -0.828812 2.225905 9 6 0 2.291780 0.275812 -0.450558 10 1 0 2.476473 0.891665 -1.346955 11 1 0 3.269321 -0.140996 -0.147287 12 6 0 1.706320 1.134591 0.693187 13 1 0 1.901359 2.206090 0.514936 14 1 0 2.205191 0.883400 1.648078 15 6 0 -0.420301 0.941473 -0.626685 16 6 0 -0.060710 -0.456770 -1.166947 17 6 0 -2.409447 -0.095903 0.136555 18 1 0 -0.102265 1.792495 -1.249474 19 1 0 -0.630532 -0.938066 -1.943004 20 1 0 -3.160961 -0.503038 -0.547462 21 1 0 -2.790734 0.232810 1.106278 22 8 0 -1.840477 1.090421 -0.535904 23 8 0 -1.298893 -0.964298 0.225777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2037280 1.2050051 1.0868225 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7395288728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004274 -0.000462 0.000268 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568300886817E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005836 0.000019771 0.000023048 2 6 -0.000056401 -0.000042060 0.000083028 3 6 0.000282555 0.000133634 0.000146615 4 6 0.000139197 0.000117204 -0.000018874 5 1 -0.000023823 -0.000012975 0.000005838 6 1 0.000048962 0.000035651 0.000087692 7 1 -0.000037687 -0.000040935 -0.000053920 8 1 0.000000052 0.000036149 -0.000041063 9 6 0.000156690 -0.000027399 -0.000120869 10 1 -0.000023851 0.000014867 0.000000531 11 1 0.000008640 -0.000005700 0.000026385 12 6 -0.000437823 0.000024539 -0.000056073 13 1 0.000028254 0.000030263 -0.000034592 14 1 0.000073919 -0.000033835 0.000000563 15 6 0.000055684 -0.000028493 0.000018811 16 6 -0.000007766 -0.000235986 0.000457689 17 6 0.000004104 0.000095480 -0.000029306 18 1 0.000103755 -0.000027394 -0.000013733 19 1 0.000095584 -0.000166697 -0.000065241 20 1 0.000024040 -0.000021827 -0.000008918 21 1 -0.000001315 0.000008749 -0.000014552 22 8 -0.000010403 -0.000005713 -0.000057789 23 8 -0.000428202 0.000132706 -0.000335270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457689 RMS 0.000125323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518067 RMS 0.000065169 Search for a saddle point. Step number 92 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 92 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 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 --- -0.04776 0.00306 0.00878 0.01182 0.01278 Eigenvalues --- 0.02030 0.02240 0.02575 0.03064 0.03327 Eigenvalues --- 0.03514 0.03619 0.03887 0.03983 0.04126 Eigenvalues --- 0.04495 0.04667 0.05119 0.05625 0.05775 Eigenvalues --- 0.05859 0.06712 0.07486 0.07718 0.07913 Eigenvalues --- 0.08080 0.08266 0.08565 0.08787 0.09124 Eigenvalues --- 0.09400 0.09565 0.11493 0.11933 0.14733 Eigenvalues --- 0.16451 0.19017 0.20525 0.20741 0.22474 Eigenvalues --- 0.22810 0.23851 0.24319 0.24889 0.25135 Eigenvalues --- 0.25253 0.25538 0.26091 0.26747 0.27238 Eigenvalues --- 0.27669 0.27845 0.28363 0.30159 0.30759 Eigenvalues --- 0.30971 0.31563 0.32948 0.34701 0.41341 Eigenvalues --- 0.43171 0.50104 0.66870 Eigenvectors required to have negative eigenvalues: R21 A6 A39 D8 D44 1 -0.44578 0.20919 0.19750 -0.16695 0.15378 A37 D27 D75 D28 D47 1 -0.14880 -0.14754 -0.14550 -0.14524 0.14521 RFO step: Lambda0=2.732612124D-07 Lambda=-3.34840712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080928 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83464 -0.00005 0.00000 -0.00025 -0.00025 2.83439 R2 2.70436 -0.00007 0.00000 0.00024 0.00024 2.70460 R3 2.01630 -0.00001 0.00000 0.00001 0.00001 2.01632 R4 2.08818 0.00001 0.00000 0.00010 0.00010 2.08828 R5 2.91506 0.00000 0.00000 -0.00036 -0.00036 2.91470 R6 2.84996 -0.00005 0.00000 -0.00035 -0.00035 2.84961 R7 2.95147 0.00005 0.00000 -0.00011 -0.00011 2.95136 R8 2.08336 0.00002 0.00000 0.00007 0.00007 2.08343 R9 2.90461 0.00025 0.00000 0.00156 0.00156 2.90617 R10 2.96584 -0.00009 0.00000 -0.00039 -0.00039 2.96545 R11 2.04638 -0.00005 0.00000 -0.00011 -0.00011 2.04628 R12 2.08463 0.00000 0.00000 -0.00002 -0.00002 2.08461 R13 2.08837 0.00000 0.00000 0.00012 0.00012 2.08849 R14 2.92048 -0.00004 0.00000 -0.00006 -0.00006 2.92042 R15 2.08549 0.00000 0.00000 -0.00013 -0.00013 2.08537 R16 2.09051 -0.00004 0.00000 -0.00032 -0.00032 2.09019 R17 2.91304 -0.00008 0.00000 0.00000 0.00000 2.91304 R18 2.08149 0.00000 0.00000 -0.00003 -0.00003 2.08146 R19 2.70391 -0.00009 0.00000 0.00000 0.00000 2.70391 R20 2.03408 -0.00003 0.00000 0.00008 0.00008 2.03416 R21 3.64984 -0.00052 0.00000 -0.00008 -0.00008 3.64977 R22 2.06872 0.00001 0.00000 -0.00001 -0.00001 2.06871 R23 2.06473 -0.00002 0.00000 -0.00007 -0.00007 2.06466 R24 2.79225 -0.00004 0.00000 0.00008 0.00008 2.79233 R25 2.66940 0.00005 0.00000 0.00039 0.00039 2.66979 A1 1.98560 -0.00002 0.00000 0.00018 0.00018 1.98577 A2 2.12543 0.00002 0.00000 0.00018 0.00018 2.12561 A3 2.16128 0.00000 0.00000 -0.00024 -0.00024 2.16104 A4 1.99537 -0.00006 0.00000 -0.00073 -0.00073 1.99464 A5 1.95604 0.00010 0.00000 0.00056 0.00056 1.95660 A6 1.53106 -0.00005 0.00000 -0.00076 -0.00076 1.53030 A7 1.94194 0.00001 0.00000 0.00056 0.00056 1.94250 A8 2.00904 0.00004 0.00000 0.00007 0.00007 2.00910 A9 1.99854 -0.00005 0.00000 0.00001 0.00001 1.99855 A10 1.96334 0.00003 0.00000 0.00042 0.00042 1.96376 A11 1.91535 0.00002 0.00000 0.00087 0.00087 1.91622 A12 1.78666 -0.00002 0.00000 -0.00011 -0.00011 1.78655 A13 1.96521 -0.00001 0.00000 -0.00079 -0.00079 1.96442 A14 1.94190 -0.00004 0.00000 0.00001 0.00001 1.94191 A15 1.88174 0.00003 0.00000 -0.00035 -0.00035 1.88139 A16 1.94879 0.00002 0.00000 -0.00020 -0.00020 1.94859 A17 2.15464 -0.00004 0.00000 -0.00043 -0.00043 2.15421 A18 2.06747 0.00001 0.00000 0.00012 0.00012 2.06759 A19 1.92276 0.00001 0.00000 0.00009 0.00009 1.92286 A20 1.90180 -0.00002 0.00000 -0.00023 -0.00023 1.90157 A21 1.92509 0.00001 0.00000 0.00023 0.00023 1.92532 A22 1.86028 0.00000 0.00000 0.00001 0.00001 1.86028 A23 1.93326 0.00002 0.00000 0.00030 0.00030 1.93356 A24 1.91940 -0.00003 0.00000 -0.00042 -0.00042 1.91898 A25 1.91434 -0.00007 0.00000 -0.00014 -0.00014 1.91419 A26 1.92907 0.00001 0.00000 -0.00023 -0.00024 1.92883 A27 1.91367 -0.00003 0.00000 -0.00106 -0.00106 1.91261 A28 1.93161 0.00002 0.00000 -0.00017 -0.00016 1.93144 A29 1.85478 0.00002 0.00000 0.00082 0.00082 1.85560 A30 1.76363 -0.00009 0.00000 -0.00073 -0.00073 1.76290 A31 2.02514 0.00008 0.00000 0.00067 0.00067 2.02580 A32 1.91359 0.00000 0.00000 0.00043 0.00043 1.91402 A33 2.02116 0.00002 0.00000 0.00030 0.00030 2.02146 A34 1.92644 0.00005 0.00000 -0.00004 -0.00004 1.92640 A35 1.81525 -0.00005 0.00000 -0.00059 -0.00059 1.81467 A36 1.96770 0.00012 0.00000 0.00086 0.00086 1.96856 A37 2.14432 0.00007 0.00000 0.00125 0.00125 2.14557 A38 1.91671 -0.00010 0.00000 0.00003 0.00003 1.91673 A39 2.13504 -0.00018 0.00000 -0.00216 -0.00216 2.13288 A40 1.40614 0.00004 0.00000 0.00001 0.00001 1.40614 A41 1.63386 0.00000 0.00000 -0.00039 -0.00039 1.63347 A42 2.01184 -0.00001 0.00000 -0.00003 -0.00003 2.01181 A43 1.85311 -0.00002 0.00000 0.00005 0.00005 1.85315 A44 1.92894 0.00002 0.00000 -0.00013 -0.00013 1.92881 A45 1.87208 -0.00002 0.00000 -0.00009 -0.00009 1.87200 A46 1.98586 0.00000 0.00000 0.00023 0.00023 1.98609 A47 1.79218 0.00003 0.00000 -0.00005 -0.00005 1.79213 A48 1.90444 -0.00014 0.00000 -0.00006 -0.00006 1.90438 A49 1.87226 0.00001 0.00000 -0.00003 -0.00003 1.87222 A50 3.82801 -0.00010 0.00000 -0.00120 -0.00120 3.82681 A51 2.10965 0.00001 0.00000 0.00023 0.00023 2.10988 D1 -2.96880 0.00006 0.00000 0.00057 0.00057 -2.96823 D2 1.08397 0.00001 0.00000 -0.00008 -0.00008 1.08389 D3 -0.93338 0.00006 0.00000 0.00014 0.00014 -0.93323 D4 0.02048 0.00004 0.00000 0.00137 0.00137 0.02185 D5 -2.20993 -0.00001 0.00000 0.00071 0.00071 -2.20922 D6 2.05590 0.00005 0.00000 0.00094 0.00094 2.05685 D7 -0.27238 0.00000 0.00000 0.00023 0.00023 -0.27214 D8 -2.91241 0.00001 0.00000 0.00125 0.00125 -2.91117 D9 3.02512 0.00001 0.00000 -0.00063 -0.00063 3.02449 D10 0.38508 0.00002 0.00000 0.00039 0.00039 0.38547 D11 -2.85851 0.00000 0.00000 -0.00109 -0.00109 -2.85961 D12 1.38962 0.00000 0.00000 -0.00102 -0.00102 1.38860 D13 -0.71894 0.00004 0.00000 -0.00050 -0.00050 -0.71945 D14 1.16612 -0.00001 0.00000 -0.00104 -0.00104 1.16508 D15 -0.86893 0.00000 0.00000 -0.00097 -0.00097 -0.86990 D16 -2.97749 0.00003 0.00000 -0.00045 -0.00046 -2.97795 D17 -1.14952 -0.00003 0.00000 -0.00171 -0.00171 -1.15123 D18 3.09861 -0.00002 0.00000 -0.00163 -0.00163 3.09698 D19 0.99005 0.00001 0.00000 -0.00112 -0.00112 0.98893 D20 1.58681 0.00007 0.00000 0.00045 0.00045 1.58726 D21 -1.83479 0.00006 0.00000 -0.00011 -0.00011 -1.83490 D22 0.05388 0.00002 0.00000 0.00013 0.00013 0.05402 D23 -2.67370 -0.00001 0.00000 -0.00073 -0.00073 -2.67444 D24 0.18788 -0.00003 0.00000 -0.00129 -0.00129 0.18659 D25 2.07655 -0.00006 0.00000 -0.00105 -0.00105 2.07551 D26 -0.39026 -0.00001 0.00000 0.00019 0.00019 -0.39007 D27 2.47132 -0.00002 0.00000 -0.00037 -0.00037 2.47095 D28 -1.92319 -0.00006 0.00000 -0.00013 -0.00013 -1.92332 D29 -3.00048 0.00003 0.00000 0.00064 0.00064 -2.99985 D30 -0.33270 0.00000 0.00000 -0.00049 -0.00049 -0.33319 D31 -0.79805 0.00004 0.00000 0.00058 0.00058 -0.79747 D32 1.86973 0.00001 0.00000 -0.00054 -0.00054 1.86919 D33 1.19682 0.00007 0.00000 0.00049 0.00049 1.19731 D34 -2.41858 0.00004 0.00000 -0.00064 -0.00064 -2.41922 D35 1.11121 -0.00003 0.00000 -0.00138 -0.00138 1.10983 D36 -3.03749 -0.00004 0.00000 -0.00184 -0.00184 -3.03933 D37 -0.99844 -0.00004 0.00000 -0.00161 -0.00161 -1.00005 D38 -2.97061 0.00001 0.00000 -0.00075 -0.00075 -2.97136 D39 -0.83613 -0.00001 0.00000 -0.00121 -0.00121 -0.83733 D40 1.20293 0.00000 0.00000 -0.00098 -0.00098 1.20195 D41 -0.82181 -0.00003 0.00000 -0.00150 -0.00150 -0.82331 D42 1.31267 -0.00004 0.00000 -0.00196 -0.00196 1.31071 D43 -2.93146 -0.00003 0.00000 -0.00173 -0.00173 -2.93319 D44 -0.62300 -0.00003 0.00000 -0.00062 -0.00062 -0.62362 D45 -2.82356 -0.00004 0.00000 -0.00086 -0.00086 -2.82442 D46 1.41050 -0.00003 0.00000 -0.00086 -0.00086 1.40964 D47 -2.72383 -0.00003 0.00000 -0.00105 -0.00105 -2.72489 D48 1.35879 -0.00004 0.00000 -0.00129 -0.00129 1.35750 D49 -0.69034 -0.00003 0.00000 -0.00129 -0.00129 -0.69163 D50 1.39638 -0.00001 0.00000 0.00017 0.00017 1.39655 D51 -0.80418 -0.00002 0.00000 -0.00007 -0.00007 -0.80425 D52 -2.85331 -0.00001 0.00000 -0.00007 -0.00007 -2.85337 D53 -0.32889 -0.00004 0.00000 0.00136 0.00136 -0.32753 D54 -2.46186 -0.00002 0.00000 0.00186 0.00186 -2.46000 D55 1.80451 0.00000 0.00000 0.00184 0.00184 1.80634 D56 -0.32846 0.00002 0.00000 0.00234 0.00234 -0.32613 D57 -2.42690 0.00000 0.00000 0.00177 0.00177 -2.42513 D58 1.72332 0.00002 0.00000 0.00227 0.00227 1.72558 D59 -0.72280 -0.00001 0.00000 -0.00011 -0.00011 -0.72291 D60 2.69710 -0.00004 0.00000 -0.00017 -0.00017 2.69693 D61 1.15586 -0.00010 0.00000 -0.00011 -0.00011 1.15575 D62 1.48041 0.00005 0.00000 0.00037 0.00037 1.48078 D63 -1.38288 0.00002 0.00000 0.00031 0.00031 -1.38257 D64 -2.92411 -0.00005 0.00000 0.00037 0.00037 -2.92374 D65 -2.74680 0.00003 0.00000 -0.00021 -0.00021 -2.74701 D66 0.67310 -0.00001 0.00000 -0.00028 -0.00028 0.67282 D67 -0.86814 -0.00007 0.00000 -0.00022 -0.00022 -0.86835 D68 -1.09064 0.00004 0.00000 0.00098 0.00098 -1.08965 D69 0.83732 -0.00004 0.00000 0.00032 0.00032 0.83765 D70 3.01612 -0.00002 0.00000 0.00030 0.00030 3.01643 D71 2.71467 0.00012 0.00000 0.00087 0.00087 2.71554 D72 0.77919 -0.00002 0.00000 -0.00004 -0.00004 0.77915 D73 -1.35339 0.00016 0.00000 0.00209 0.00209 -1.35130 D74 -2.16999 -0.00004 0.00000 -0.00015 -0.00015 -2.17014 D75 1.95334 0.00000 0.00000 -0.00010 -0.00010 1.95324 D76 -0.14426 -0.00001 0.00000 -0.00030 -0.00030 -0.14456 D77 1.55199 0.00000 0.00000 0.00017 0.00017 1.55216 D78 -2.43554 0.00000 0.00000 0.00022 0.00022 -2.43532 D79 -0.41850 -0.00001 0.00000 0.00020 0.00020 -0.41831 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003603 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.537609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478169 0.954073 -0.284285 2 6 0 2.106908 1.259044 -1.705145 3 6 0 2.713832 -1.282749 -1.322407 4 6 0 3.009434 -0.361531 -0.096365 5 1 0 2.477661 1.707778 0.470958 6 1 0 1.860419 2.319795 -1.892821 7 1 0 2.988624 -2.334144 -1.136464 8 1 0 3.134572 -0.821019 0.876137 9 6 0 0.996639 0.324887 -2.228233 10 1 0 0.947758 0.371460 -3.329293 11 1 0 0.020402 0.682795 -1.853678 12 6 0 1.245495 -1.123822 -1.751128 13 1 0 0.995172 -1.844743 -2.548240 14 1 0 0.582460 -1.360994 -0.898165 15 6 0 3.611807 -0.649433 -2.442717 16 6 0 3.504737 0.848324 -2.094103 17 6 0 5.482231 -0.638960 -0.987824 18 1 0 3.355655 -0.920277 -3.479177 19 1 0 4.268618 1.556534 -2.365441 20 1 0 6.395379 -0.076242 -1.206707 21 1 0 5.618440 -1.523520 -0.361159 22 8 0 4.961024 -1.101003 -2.291004 23 8 0 4.462635 0.228286 -0.535840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499894 0.000000 3 C 2.477217 2.641127 0.000000 4 C 1.431213 2.455399 1.561794 0.000000 5 H 1.066988 2.252608 3.495023 2.210583 0.000000 6 H 2.198682 1.105068 3.745933 3.425931 2.518532 7 H 3.434988 3.743236 1.102505 2.230120 4.379728 8 H 2.219999 3.470701 2.285567 1.082843 2.643958 9 C 2.523834 1.542390 2.520668 3.011208 3.375121 10 H 3.457408 2.183871 3.143727 3.903794 4.309090 11 H 2.928686 2.169708 3.376414 3.621198 3.534493 12 C 2.826440 2.534205 1.537880 2.535904 3.804453 13 H 3.893346 3.402978 2.184558 3.502693 4.892212 14 H 3.054521 3.136839 2.174592 2.744451 3.857933 15 C 2.918081 2.539885 1.569249 2.439490 3.915640 16 C 2.083379 1.507947 2.400524 2.387474 2.893628 17 C 3.472334 3.938244 2.861895 2.643178 4.081992 18 H 3.806639 3.075060 2.279250 3.446082 4.825050 19 H 2.810672 2.279799 3.401001 3.226953 3.357910 20 H 4.154148 4.519116 3.875930 3.574756 4.620152 21 H 4.000709 4.677586 3.068993 2.868318 4.582379 22 O 3.796686 3.749537 2.453790 3.028525 4.656691 23 O 2.127945 2.824744 2.441357 1.628747 2.672575 6 7 8 9 10 6 H 0.000000 7 H 4.848100 0.000000 8 H 4.376678 2.522184 0.000000 9 C 2.199608 3.497201 3.939666 0.000000 10 H 2.586969 4.036574 4.887720 1.103129 0.000000 11 H 2.463121 4.292628 4.405836 1.105182 1.770412 12 C 3.500958 2.209341 3.250050 1.545418 2.194338 13 H 4.303674 2.491280 4.165501 2.193104 2.350287 14 H 4.021285 2.606421 3.154837 2.186966 3.007528 15 C 3.490855 2.221015 3.357379 2.799002 2.987540 16 C 2.215745 3.363265 3.427252 2.565645 2.879450 17 C 4.763483 3.018910 3.003165 4.752700 5.202391 18 H 3.905166 2.760804 4.362052 2.946227 2.736607 19 H 2.570090 4.276231 4.176919 3.498804 3.655342 20 H 5.174709 4.087669 3.940279 5.509158 5.863650 21 H 5.589256 2.859046 2.862518 5.316354 5.849448 22 O 4.634022 2.596915 3.666757 4.213485 4.399147 23 O 3.603795 3.016539 2.204194 3.858323 4.492019 11 12 13 14 15 11 H 0.000000 12 C 2.185230 0.000000 13 H 2.796612 1.103529 0.000000 14 H 2.325078 1.106080 1.768359 0.000000 15 C 3.875563 2.510532 2.878659 3.474033 0.000000 16 C 3.496540 3.018471 3.709012 3.853708 1.541517 17 C 5.685799 4.332165 4.901276 4.953497 2.369665 18 H 4.041781 2.735024 2.700585 3.813983 1.101462 19 H 4.367226 4.086682 4.724146 4.924697 2.302969 20 H 6.452522 5.283477 5.838625 5.961193 3.099120 21 H 6.199472 4.605912 5.124560 5.067138 3.020511 22 O 5.270952 3.754616 4.043180 4.602111 1.430846 23 O 4.655824 3.695282 4.513369 4.208664 2.265057 16 17 18 19 20 16 C 0.000000 17 C 2.710415 0.000000 18 H 2.251356 3.287599 0.000000 19 H 1.076430 2.861971 2.865049 0.000000 20 H 3.161978 1.094716 3.887987 2.920913 0.000000 21 H 3.618906 1.092570 3.899505 3.914830 1.847485 22 O 2.441192 1.477640 2.005400 2.747266 2.069592 23 O 1.931373 1.412792 3.347811 2.269212 2.068406 21 22 23 21 H 0.000000 22 O 2.082071 0.000000 23 O 2.105997 2.257433 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746988 -1.511463 0.438094 2 6 0 1.335813 -0.885386 -0.791132 3 6 0 0.196029 0.874061 0.815352 4 6 0 -0.053030 -0.614892 1.215590 5 1 0 0.808188 -2.561301 0.618535 6 1 0 1.808148 -1.603817 -1.485344 7 1 0 -0.301785 1.583380 1.496941 8 1 0 -0.380296 -0.830128 2.225104 9 6 0 2.292359 0.275449 -0.449888 10 1 0 2.478631 0.890880 -1.346236 11 1 0 3.269240 -0.142131 -0.145326 12 6 0 1.706730 1.134763 0.693325 13 1 0 1.901027 2.206141 0.513955 14 1 0 2.204551 0.884340 1.648770 15 6 0 -0.420381 0.942067 -0.626160 16 6 0 -0.060080 -0.455934 -1.166576 17 6 0 -2.409391 -0.096077 0.136339 18 1 0 -0.102986 1.793516 -1.248666 19 1 0 -0.630981 -0.935530 -1.942953 20 1 0 -3.160565 -0.503547 -0.547845 21 1 0 -2.791086 0.232608 1.105866 22 8 0 -1.840651 1.090472 -0.536012 23 8 0 -1.298387 -0.964216 0.225704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2041239 1.2050553 1.0867065 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7488750068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000081 0.000025 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568453507424E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115689 0.000177661 0.000007121 2 6 -0.000040998 0.000046551 0.000005054 3 6 -0.000101974 -0.000090399 -0.000078092 4 6 0.000099190 -0.000147318 0.000044331 5 1 -0.000002595 0.000005056 -0.000006233 6 1 0.000017134 0.000010557 0.000029067 7 1 -0.000039241 -0.000006029 -0.000013516 8 1 -0.000021124 -0.000025547 0.000013305 9 6 0.000035765 -0.000050544 -0.000043730 10 1 -0.000009449 -0.000006085 0.000004693 11 1 0.000001290 0.000002870 0.000000346 12 6 0.000094450 0.000064866 0.000099335 13 1 0.000024524 0.000001645 -0.000005996 14 1 -0.000015163 -0.000010911 -0.000009250 15 6 -0.000014920 0.000012120 0.000015278 16 6 0.000077949 -0.000036929 0.000195724 17 6 -0.000020202 0.000024224 -0.000026032 18 1 0.000038612 -0.000015819 -0.000006973 19 1 0.000012800 -0.000053090 -0.000014470 20 1 0.000002937 -0.000005702 0.000001623 21 1 -0.000001006 0.000001512 -0.000003591 22 8 0.000016682 0.000014591 0.000051039 23 8 -0.000038973 0.000086718 -0.000259033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259033 RMS 0.000062979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228921 RMS 0.000033358 Search for a saddle point. Step number 93 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 92 93 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 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 --- -0.04451 0.00142 0.00916 0.01186 0.01287 Eigenvalues --- 0.01956 0.02255 0.02593 0.03058 0.03330 Eigenvalues --- 0.03522 0.03689 0.03877 0.03979 0.04116 Eigenvalues --- 0.04512 0.04676 0.05132 0.05651 0.05776 Eigenvalues --- 0.05865 0.06775 0.07543 0.07817 0.07915 Eigenvalues --- 0.08008 0.08281 0.08570 0.08765 0.09131 Eigenvalues --- 0.09398 0.09584 0.11451 0.11821 0.14853 Eigenvalues --- 0.16476 0.18701 0.20467 0.20816 0.22489 Eigenvalues --- 0.22820 0.23895 0.24261 0.24876 0.25134 Eigenvalues --- 0.25252 0.25544 0.26109 0.26746 0.27204 Eigenvalues --- 0.27596 0.27848 0.28415 0.30215 0.30766 Eigenvalues --- 0.30973 0.31557 0.32953 0.34733 0.41554 Eigenvalues --- 0.43179 0.50061 0.67152 Eigenvectors required to have negative eigenvalues: R21 A6 A39 D42 D8 1 0.44351 -0.19793 -0.18150 0.15997 0.15933 D44 D47 D50 D27 A37 1 -0.15589 -0.14201 -0.13553 0.13524 0.13493 RFO step: Lambda0=2.164406790D-07 Lambda=-1.46270979D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192789 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83439 0.00001 0.00000 -0.00005 -0.00005 2.83434 R2 2.70460 0.00020 0.00000 0.00143 0.00143 2.70603 R3 2.01632 0.00000 0.00000 -0.00004 -0.00004 2.01627 R4 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 R5 2.91470 0.00001 0.00000 -0.00053 -0.00053 2.91416 R6 2.84961 0.00005 0.00000 -0.00030 -0.00030 2.84930 R7 2.95136 0.00003 0.00000 0.00033 0.00033 2.95170 R8 2.08343 -0.00001 0.00000 0.00001 0.00001 2.08344 R9 2.90617 -0.00011 0.00000 -0.00158 -0.00158 2.90459 R10 2.96545 0.00005 0.00000 -0.00021 -0.00021 2.96524 R11 2.04628 0.00002 0.00000 0.00009 0.00009 2.04636 R12 2.08461 0.00000 0.00000 -0.00013 -0.00013 2.08448 R13 2.08849 0.00000 0.00000 0.00028 0.00028 2.08877 R14 2.92042 -0.00001 0.00000 -0.00019 -0.00019 2.92023 R15 2.08537 0.00000 0.00000 0.00043 0.00043 2.08580 R16 2.09019 0.00000 0.00000 0.00013 0.00013 2.09032 R17 2.91304 0.00003 0.00000 0.00079 0.00079 2.91384 R18 2.08146 0.00000 0.00000 0.00003 0.00003 2.08150 R19 2.70391 0.00000 0.00000 0.00024 0.00024 2.70415 R20 2.03416 -0.00002 0.00000 -0.00014 -0.00014 2.03402 R21 3.64977 -0.00023 0.00000 0.00058 0.00058 3.65035 R22 2.06871 0.00000 0.00000 0.00005 0.00005 2.06877 R23 2.06466 0.00000 0.00000 -0.00003 -0.00003 2.06463 R24 2.79233 -0.00006 0.00000 -0.00048 -0.00048 2.79185 R25 2.66979 -0.00003 0.00000 -0.00040 -0.00040 2.66939 A1 1.98577 -0.00003 0.00000 0.00071 0.00071 1.98648 A2 2.12561 0.00001 0.00000 -0.00010 -0.00010 2.12551 A3 2.16104 0.00002 0.00000 -0.00040 -0.00040 2.16064 A4 1.99464 -0.00002 0.00000 -0.00048 -0.00048 1.99416 A5 1.95660 -0.00003 0.00000 -0.00031 -0.00031 1.95629 A6 1.53030 0.00006 0.00000 -0.00147 -0.00147 1.52884 A7 1.94250 0.00004 0.00000 0.00107 0.00107 1.94358 A8 2.00910 0.00000 0.00000 -0.00001 -0.00001 2.00909 A9 1.99855 -0.00006 0.00000 0.00063 0.00062 1.99918 A10 1.96376 0.00000 0.00000 0.00055 0.00055 1.96431 A11 1.91622 -0.00001 0.00000 0.00150 0.00150 1.91772 A12 1.78655 0.00002 0.00000 -0.00117 -0.00117 1.78538 A13 1.96442 0.00000 0.00000 -0.00126 -0.00126 1.96317 A14 1.94191 0.00002 0.00000 0.00097 0.00096 1.94287 A15 1.88139 -0.00003 0.00000 -0.00058 -0.00058 1.88082 A16 1.94859 -0.00001 0.00000 -0.00062 -0.00062 1.94797 A17 2.15421 0.00002 0.00000 -0.00025 -0.00025 2.15396 A18 2.06759 -0.00001 0.00000 -0.00049 -0.00050 2.06710 A19 1.92286 0.00001 0.00000 0.00088 0.00088 1.92374 A20 1.90157 -0.00001 0.00000 -0.00070 -0.00070 1.90087 A21 1.92532 0.00002 0.00000 0.00028 0.00028 1.92559 A22 1.86028 0.00000 0.00000 -0.00047 -0.00047 1.85981 A23 1.93356 -0.00002 0.00000 0.00051 0.00051 1.93406 A24 1.91898 0.00000 0.00000 -0.00055 -0.00055 1.91843 A25 1.91419 0.00003 0.00000 0.00135 0.00134 1.91553 A26 1.92883 -0.00003 0.00000 -0.00165 -0.00165 1.92719 A27 1.91261 0.00000 0.00000 0.00121 0.00122 1.91383 A28 1.93144 -0.00001 0.00000 -0.00076 -0.00076 1.93069 A29 1.85560 0.00001 0.00000 -0.00059 -0.00059 1.85502 A30 1.76290 0.00002 0.00000 0.00000 0.00000 1.76290 A31 2.02580 -0.00003 0.00000 0.00053 0.00053 2.02634 A32 1.91402 0.00003 0.00000 0.00024 0.00024 1.91426 A33 2.02146 0.00001 0.00000 0.00026 0.00026 2.02172 A34 1.92640 -0.00002 0.00000 0.00024 0.00024 1.92664 A35 1.81467 -0.00001 0.00000 -0.00119 -0.00119 1.81347 A36 1.96856 0.00000 0.00000 0.00063 0.00063 1.96919 A37 2.14557 0.00003 0.00000 0.00156 0.00156 2.14712 A38 1.91673 0.00004 0.00000 0.00090 0.00090 1.91763 A39 2.13288 -0.00003 0.00000 -0.00228 -0.00228 2.13060 A40 1.40614 0.00001 0.00000 -0.00063 -0.00063 1.40552 A41 1.63347 -0.00004 0.00000 -0.00056 -0.00056 1.63291 A42 2.01181 0.00000 0.00000 -0.00008 -0.00008 2.01174 A43 1.85315 0.00001 0.00000 0.00019 0.00019 1.85335 A44 1.92881 0.00000 0.00000 -0.00034 -0.00034 1.92847 A45 1.87200 0.00000 0.00000 0.00002 0.00002 1.87202 A46 1.98609 0.00002 0.00000 0.00065 0.00065 1.98674 A47 1.79213 -0.00002 0.00000 -0.00051 -0.00051 1.79162 A48 1.90438 -0.00001 0.00000 0.00054 0.00054 1.90492 A49 1.87222 0.00006 0.00000 0.00064 0.00064 1.87287 A50 3.82681 0.00003 0.00000 0.00256 0.00256 3.82936 A51 2.10988 0.00002 0.00000 0.00209 0.00209 2.11197 D1 -2.96823 -0.00001 0.00000 0.00056 0.00056 -2.96767 D2 1.08389 -0.00002 0.00000 -0.00025 -0.00025 1.08364 D3 -0.93323 0.00002 0.00000 -0.00025 -0.00025 -0.93348 D4 0.02185 -0.00001 0.00000 0.00201 0.00201 0.02386 D5 -2.20922 -0.00002 0.00000 0.00120 0.00120 -2.20801 D6 2.05685 0.00002 0.00000 0.00120 0.00120 2.05805 D7 -0.27214 -0.00001 0.00000 0.00004 0.00004 -0.27211 D8 -2.91117 0.00001 0.00000 0.00300 0.00300 -2.90816 D9 3.02449 -0.00001 0.00000 -0.00148 -0.00148 3.02301 D10 0.38547 0.00001 0.00000 0.00148 0.00148 0.38695 D11 -2.85961 -0.00002 0.00000 -0.00330 -0.00330 -2.86291 D12 1.38860 -0.00001 0.00000 -0.00283 -0.00283 1.38577 D13 -0.71945 -0.00002 0.00000 -0.00188 -0.00188 -0.72133 D14 1.16508 0.00000 0.00000 -0.00329 -0.00329 1.16179 D15 -0.86990 0.00000 0.00000 -0.00282 -0.00282 -0.87272 D16 -2.97795 0.00000 0.00000 -0.00187 -0.00187 -2.97982 D17 -1.15123 0.00001 0.00000 -0.00492 -0.00492 -1.15615 D18 3.09698 0.00002 0.00000 -0.00445 -0.00445 3.09253 D19 0.98893 0.00001 0.00000 -0.00350 -0.00350 0.98543 D20 1.58726 -0.00001 0.00000 0.00004 0.00005 1.58731 D21 -1.83490 -0.00002 0.00000 -0.00072 -0.00072 -1.83562 D22 0.05402 -0.00003 0.00000 0.00017 0.00017 0.05419 D23 -2.67444 0.00000 0.00000 -0.00123 -0.00123 -2.67567 D24 0.18659 -0.00001 0.00000 -0.00200 -0.00200 0.18459 D25 2.07551 -0.00002 0.00000 -0.00110 -0.00110 2.07440 D26 -0.39007 0.00000 0.00000 0.00099 0.00100 -0.38908 D27 2.47095 -0.00001 0.00000 0.00023 0.00023 2.47118 D28 -1.92332 -0.00002 0.00000 0.00112 0.00112 -1.92219 D29 -2.99985 0.00001 0.00000 0.00149 0.00149 -2.99835 D30 -0.33319 0.00001 0.00000 -0.00122 -0.00122 -0.33441 D31 -0.79747 0.00000 0.00000 0.00141 0.00142 -0.79605 D32 1.86919 -0.00001 0.00000 -0.00130 -0.00130 1.86788 D33 1.19731 -0.00002 0.00000 0.00078 0.00078 1.19809 D34 -2.41922 -0.00003 0.00000 -0.00193 -0.00193 -2.42116 D35 1.10983 0.00002 0.00000 -0.00315 -0.00315 1.10668 D36 -3.03933 0.00001 0.00000 -0.00429 -0.00429 -3.04362 D37 -1.00005 0.00000 0.00000 -0.00524 -0.00524 -1.00529 D38 -2.97136 0.00001 0.00000 -0.00221 -0.00221 -2.97357 D39 -0.83733 0.00000 0.00000 -0.00334 -0.00335 -0.84068 D40 1.20195 -0.00001 0.00000 -0.00430 -0.00430 1.19765 D41 -0.82331 0.00001 0.00000 -0.00222 -0.00222 -0.82553 D42 1.31071 0.00000 0.00000 -0.00335 -0.00335 1.30736 D43 -2.93319 -0.00001 0.00000 -0.00431 -0.00431 -2.93749 D44 -0.62362 0.00000 0.00000 -0.00144 -0.00144 -0.62507 D45 -2.82442 -0.00001 0.00000 -0.00209 -0.00209 -2.82651 D46 1.40964 0.00000 0.00000 -0.00107 -0.00107 1.40856 D47 -2.72489 -0.00002 0.00000 -0.00187 -0.00188 -2.72676 D48 1.35750 -0.00003 0.00000 -0.00252 -0.00252 1.35498 D49 -0.69163 -0.00002 0.00000 -0.00150 -0.00150 -0.69313 D50 1.39655 -0.00001 0.00000 -0.00053 -0.00053 1.39602 D51 -0.80425 -0.00002 0.00000 -0.00118 -0.00118 -0.80542 D52 -2.85337 -0.00001 0.00000 -0.00016 -0.00016 -2.85353 D53 -0.32753 -0.00002 0.00000 0.00348 0.00348 -0.32405 D54 -2.46000 0.00000 0.00000 0.00514 0.00514 -2.45486 D55 1.80634 -0.00001 0.00000 0.00513 0.00513 1.81147 D56 -0.32613 0.00002 0.00000 0.00679 0.00679 -0.31933 D57 -2.42513 -0.00001 0.00000 0.00452 0.00452 -2.42062 D58 1.72558 0.00001 0.00000 0.00618 0.00618 1.73177 D59 -0.72291 0.00001 0.00000 0.00028 0.00028 -0.72263 D60 2.69693 0.00002 0.00000 0.00034 0.00034 2.69727 D61 1.15575 0.00006 0.00000 0.00099 0.00099 1.15674 D62 1.48078 0.00000 0.00000 0.00111 0.00111 1.48189 D63 -1.38257 0.00000 0.00000 0.00117 0.00117 -1.38140 D64 -2.92374 0.00004 0.00000 0.00181 0.00181 -2.92193 D65 -2.74701 -0.00003 0.00000 -0.00009 -0.00009 -2.74710 D66 0.67282 -0.00002 0.00000 -0.00003 -0.00003 0.67279 D67 -0.86835 0.00002 0.00000 0.00062 0.00062 -0.86774 D68 -1.08965 -0.00006 0.00000 -0.00100 -0.00100 -1.09065 D69 0.83765 -0.00003 0.00000 -0.00074 -0.00074 0.83691 D70 3.01643 -0.00004 0.00000 -0.00104 -0.00104 3.01538 D71 2.71554 -0.00001 0.00000 0.00086 0.00086 2.71640 D72 0.77915 0.00000 0.00000 0.00043 0.00043 0.77958 D73 -1.35130 0.00002 0.00000 0.00264 0.00264 -1.34867 D74 -2.17014 -0.00002 0.00000 0.00149 0.00149 -2.16865 D75 1.95324 -0.00002 0.00000 0.00146 0.00146 1.95470 D76 -0.14456 -0.00002 0.00000 0.00096 0.00096 -0.14359 D77 1.55216 -0.00001 0.00000 -0.00112 -0.00112 1.55104 D78 -2.43532 0.00000 0.00000 -0.00096 -0.00096 -2.43627 D79 -0.41831 0.00000 0.00000 -0.00094 -0.00094 -0.41925 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009922 0.001800 NO RMS Displacement 0.001928 0.001200 NO Predicted change in Energy=-6.225778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479221 0.954928 -0.285424 2 6 0 2.106547 1.259568 -1.705959 3 6 0 2.713131 -1.283056 -1.322010 4 6 0 3.010507 -0.361352 -0.096538 5 1 0 2.478580 1.708675 0.469746 6 1 0 1.860951 2.320580 -1.893338 7 1 0 2.985918 -2.334942 -1.135876 8 1 0 3.133724 -0.820738 0.876308 9 6 0 0.995733 0.325439 -2.227107 10 1 0 0.942507 0.373387 -3.327837 11 1 0 0.020526 0.682564 -1.848701 12 6 0 1.246125 -1.123580 -1.752077 13 1 0 0.998884 -1.843021 -2.551797 14 1 0 0.580865 -1.364300 -0.901753 15 6 0 3.611792 -0.650261 -2.441908 16 6 0 3.504204 0.848079 -2.094099 17 6 0 5.482789 -0.638618 -0.987195 18 1 0 3.357297 -0.921880 -3.478593 19 1 0 4.269286 1.554452 -2.366545 20 1 0 6.395244 -0.075044 -1.206914 21 1 0 5.620372 -1.522685 -0.360160 22 8 0 4.961080 -1.101789 -2.289483 23 8 0 4.462787 0.228134 -0.535839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499870 0.000000 3 C 2.477458 2.642026 0.000000 4 C 1.431970 2.456576 1.561970 0.000000 5 H 1.066966 2.252509 3.495119 2.211026 0.000000 6 H 2.198329 1.105068 3.746842 3.426767 2.517947 7 H 3.435587 3.744168 1.102507 2.230669 4.380211 8 H 2.220583 3.471437 2.285441 1.082889 2.644322 9 C 2.523317 1.542109 2.521094 3.011698 3.374195 10 H 3.457739 2.184215 3.146785 3.906118 4.308613 11 H 2.926294 2.169054 3.375083 3.619368 3.531307 12 C 2.826976 2.534137 1.537041 2.536699 3.804879 13 H 3.893118 3.401238 2.182792 3.502894 4.892215 14 H 3.059810 3.139927 2.174804 2.749079 3.863354 15 C 2.917151 2.540636 1.569138 2.438395 3.914904 16 C 2.081661 1.507787 2.400761 2.386778 2.892375 17 C 3.471786 3.939384 2.863287 2.642409 4.081389 18 H 3.806541 3.076576 2.279528 3.445685 4.825074 19 H 2.809774 2.280520 3.400607 3.226106 3.357820 20 H 4.152737 4.519199 3.876919 3.573702 4.618776 21 H 4.001373 4.679645 3.071584 2.868725 4.582716 22 O 3.795519 3.750315 2.454005 3.026877 4.655626 23 O 2.127316 2.825757 2.441937 1.627757 2.672130 6 7 8 9 10 6 H 0.000000 7 H 4.849040 0.000000 8 H 4.377074 2.522607 0.000000 9 C 2.200134 3.497035 3.939025 0.000000 10 H 2.587062 4.039216 4.888988 1.103059 0.000000 11 H 2.464194 4.290339 4.401999 1.105331 1.770165 12 C 3.501458 2.207710 3.250100 1.545318 2.194565 13 H 4.302593 2.489000 4.165875 2.192637 2.349017 14 H 4.024948 2.604081 3.158172 2.187213 3.006032 15 C 3.491743 2.221618 3.356809 2.800338 2.992959 16 C 2.215592 3.364288 3.427174 2.565788 2.882661 17 C 4.763997 3.022248 3.003984 4.753994 5.207391 18 H 3.907126 2.760976 4.361808 2.949407 2.744386 19 H 2.571178 4.276560 4.176976 3.499438 3.658750 20 H 5.173974 4.090927 3.941241 5.509619 5.867857 21 H 5.590579 2.863886 2.864437 5.318679 5.855307 22 O 4.634689 2.598604 3.666122 4.214836 4.404912 23 O 3.604260 3.018367 2.204699 3.858797 4.495411 11 12 13 14 15 11 H 0.000000 12 C 2.184853 0.000000 13 H 2.798233 1.103756 0.000000 14 H 2.323864 1.106150 1.768208 0.000000 15 C 3.876275 2.509239 2.874377 3.473967 0.000000 16 C 3.496231 3.017174 3.705150 3.855155 1.541936 17 C 5.685423 4.332385 4.899385 4.956084 2.370012 18 H 4.045346 2.734701 2.696213 3.813714 1.101481 19 H 4.368102 4.085209 4.719393 4.926376 2.301899 20 H 6.451580 5.282997 5.835679 5.963414 3.098982 21 H 6.199770 4.607684 5.124845 5.071000 3.021455 22 O 5.271364 3.753688 4.039459 4.602281 1.430975 23 O 4.654438 3.695034 4.511362 4.211775 2.264700 16 17 18 19 20 16 C 0.000000 17 C 2.711144 0.000000 18 H 2.251923 3.287098 0.000000 19 H 1.076355 2.860901 2.863668 0.000000 20 H 3.161861 1.094745 3.886743 2.918852 0.000000 21 H 3.620115 1.092555 3.899628 3.914050 1.847453 22 O 2.441853 1.477384 2.004611 2.745930 2.069538 23 O 1.931680 1.412581 3.347303 2.268931 2.068006 21 22 23 21 H 0.000000 22 O 2.081852 0.000000 23 O 2.106237 2.256603 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746041 -1.510740 0.439535 2 6 0 1.336678 -0.886822 -0.789890 3 6 0 0.196438 0.875734 0.814337 4 6 0 -0.054475 -0.612661 1.216174 5 1 0 0.807223 -2.560219 0.621923 6 1 0 1.808372 -1.607067 -1.482659 7 1 0 -0.299753 1.586848 1.495244 8 1 0 -0.380311 -0.826074 2.226586 9 6 0 2.293498 0.273459 -0.448800 10 1 0 2.484640 0.886289 -1.345819 11 1 0 3.268610 -0.145361 -0.139762 12 6 0 1.706182 1.136299 0.690750 13 1 0 1.898248 2.207376 0.505871 14 1 0 2.205374 0.892240 1.647207 15 6 0 -0.420216 0.941193 -0.627068 16 6 0 -0.059111 -0.457800 -1.165571 17 6 0 -2.409924 -0.096226 0.135676 18 1 0 -0.104240 1.792043 -1.251146 19 1 0 -0.631149 -0.936791 -1.941381 20 1 0 -3.159920 -0.505050 -0.549039 21 1 0 -2.793255 0.233576 1.104161 22 8 0 -1.840653 1.089435 -0.537229 23 8 0 -1.298661 -0.963488 0.226974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048380 1.2049235 1.0864311 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7468333536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000826 0.000146 0.000048 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568310384875E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075915 -0.000032064 -0.000042638 2 6 0.000093653 -0.000018573 -0.000000216 3 6 0.000359431 0.000036398 0.000058722 4 6 -0.000066442 0.000000413 -0.000053850 5 1 0.000064248 0.000016342 -0.000004733 6 1 -0.000041762 -0.000018012 -0.000027196 7 1 0.000100345 0.000016947 0.000029911 8 1 0.000055046 0.000031974 -0.000011967 9 6 -0.000133748 0.000048840 0.000029732 10 1 0.000070866 -0.000019934 -0.000005994 11 1 -0.000001626 0.000004899 -0.000030820 12 6 -0.000377953 -0.000077578 -0.000112586 13 1 -0.000069950 -0.000000315 0.000006675 14 1 0.000065527 0.000053212 0.000001362 15 6 0.000061280 0.000074976 -0.000027828 16 6 -0.000064342 -0.000135049 -0.000071724 17 6 0.000008239 -0.000085249 0.000015753 18 1 -0.000047627 0.000032714 0.000009099 19 1 -0.000050934 0.000081338 0.000041404 20 1 0.000007746 -0.000000553 0.000015883 21 1 -0.000009551 -0.000006731 0.000002685 22 8 -0.000015493 -0.000042545 -0.000096759 23 8 -0.000082867 0.000038550 0.000275086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377953 RMS 0.000088331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388133 RMS 0.000058714 Search for a saddle point. Step number 94 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 92 93 94 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 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 --- -0.04220 0.00095 0.00884 0.01101 0.01260 Eigenvalues --- 0.01891 0.02251 0.02606 0.03048 0.03370 Eigenvalues --- 0.03506 0.03695 0.03887 0.03988 0.04141 Eigenvalues --- 0.04502 0.04667 0.05117 0.05631 0.05775 Eigenvalues --- 0.05879 0.06781 0.07529 0.07828 0.07906 Eigenvalues --- 0.07974 0.08273 0.08556 0.08752 0.09139 Eigenvalues --- 0.09411 0.09594 0.11430 0.11725 0.14884 Eigenvalues --- 0.16483 0.18378 0.20456 0.20852 0.22495 Eigenvalues --- 0.22820 0.23894 0.24239 0.24875 0.25134 Eigenvalues --- 0.25252 0.25547 0.26120 0.26745 0.27195 Eigenvalues --- 0.27565 0.27843 0.28418 0.30234 0.30772 Eigenvalues --- 0.30967 0.31577 0.32934 0.34749 0.41735 Eigenvalues --- 0.43191 0.50016 0.67036 Eigenvectors required to have negative eigenvalues: R21 A6 A39 D8 D44 1 -0.43414 0.20990 0.19395 -0.16564 0.15982 D27 D47 D60 D28 D18 1 -0.15679 0.14547 0.14248 -0.14201 0.14093 RFO step: Lambda0=5.629250532D-07 Lambda=-4.22212235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287630 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83434 -0.00004 0.00000 -0.00003 -0.00003 2.83432 R2 2.70603 -0.00008 0.00000 -0.00080 -0.00080 2.70523 R3 2.01627 0.00001 0.00000 0.00006 0.00006 2.01633 R4 2.08828 0.00000 0.00000 -0.00002 -0.00002 2.08825 R5 2.91416 0.00006 0.00000 0.00040 0.00040 2.91456 R6 2.84930 -0.00011 0.00000 0.00036 0.00036 2.84966 R7 2.95170 -0.00006 0.00000 -0.00005 -0.00005 2.95164 R8 2.08344 0.00001 0.00000 -0.00004 -0.00004 2.08339 R9 2.90459 0.00039 0.00000 0.00059 0.00059 2.90518 R10 2.96524 -0.00012 0.00000 0.00018 0.00018 2.96542 R11 2.04636 -0.00002 0.00000 -0.00002 -0.00002 2.04635 R12 2.08448 0.00000 0.00000 0.00017 0.00017 2.08465 R13 2.08877 -0.00001 0.00000 -0.00033 -0.00033 2.08844 R14 2.92023 0.00004 0.00000 0.00013 0.00013 2.92036 R15 2.08580 0.00001 0.00000 -0.00029 -0.00029 2.08551 R16 2.09032 -0.00005 0.00000 0.00003 0.00003 2.09035 R17 2.91384 -0.00008 0.00000 -0.00023 -0.00023 2.91361 R18 2.08150 -0.00001 0.00000 -0.00002 -0.00002 2.08147 R19 2.70415 -0.00002 0.00000 -0.00006 -0.00006 2.70409 R20 2.03402 0.00001 0.00000 -0.00001 -0.00001 2.03401 R21 3.65035 0.00014 0.00000 -0.00028 -0.00028 3.65007 R22 2.06877 0.00000 0.00000 -0.00004 -0.00004 2.06872 R23 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 R24 2.79185 0.00010 0.00000 0.00012 0.00012 2.79197 R25 2.66939 0.00011 0.00000 0.00030 0.00030 2.66969 A1 1.98648 0.00001 0.00000 -0.00028 -0.00028 1.98620 A2 2.12551 0.00000 0.00000 -0.00012 -0.00012 2.12539 A3 2.16064 -0.00002 0.00000 0.00011 0.00011 2.16075 A4 1.99416 0.00001 0.00000 -0.00012 -0.00013 1.99403 A5 1.95629 0.00009 0.00000 0.00100 0.00100 1.95728 A6 1.52884 -0.00015 0.00000 0.00128 0.00128 1.53012 A7 1.94358 -0.00006 0.00000 -0.00060 -0.00060 1.94298 A8 2.00909 0.00002 0.00000 0.00044 0.00044 2.00953 A9 1.99918 0.00009 0.00000 -0.00158 -0.00159 1.99759 A10 1.96431 -0.00001 0.00000 -0.00026 -0.00026 1.96405 A11 1.91772 0.00002 0.00000 -0.00163 -0.00163 1.91609 A12 1.78538 -0.00009 0.00000 0.00063 0.00063 1.78601 A13 1.96317 0.00003 0.00000 0.00089 0.00089 1.96406 A14 1.94287 -0.00002 0.00000 -0.00051 -0.00051 1.94236 A15 1.88082 0.00006 0.00000 0.00088 0.00088 1.88169 A16 1.94797 0.00002 0.00000 0.00006 0.00006 1.94803 A17 2.15396 -0.00003 0.00000 0.00022 0.00022 2.15418 A18 2.06710 0.00003 0.00000 0.00023 0.00024 2.06733 A19 1.92374 -0.00001 0.00000 -0.00091 -0.00091 1.92283 A20 1.90087 0.00001 0.00000 0.00115 0.00116 1.90203 A21 1.92559 -0.00003 0.00000 -0.00066 -0.00067 1.92493 A22 1.85981 0.00001 0.00000 0.00026 0.00026 1.86007 A23 1.93406 0.00000 0.00000 -0.00063 -0.00063 1.93344 A24 1.91843 0.00002 0.00000 0.00085 0.00086 1.91929 A25 1.91553 -0.00007 0.00000 -0.00112 -0.00112 1.91441 A26 1.92719 0.00005 0.00000 0.00145 0.00145 1.92864 A27 1.91383 -0.00001 0.00000 -0.00062 -0.00061 1.91322 A28 1.93069 0.00000 0.00000 0.00044 0.00044 1.93113 A29 1.85502 0.00000 0.00000 0.00023 0.00023 1.85525 A30 1.76290 -0.00003 0.00000 0.00032 0.00032 1.76322 A31 2.02634 0.00007 0.00000 -0.00046 -0.00046 2.02587 A32 1.91426 -0.00010 0.00000 -0.00001 -0.00001 1.91424 A33 2.02172 -0.00004 0.00000 -0.00012 -0.00012 2.02160 A34 1.92664 0.00007 0.00000 -0.00053 -0.00053 1.92611 A35 1.81347 0.00002 0.00000 0.00073 0.00073 1.81421 A36 1.96919 0.00006 0.00000 -0.00085 -0.00085 1.96834 A37 2.14712 -0.00008 0.00000 -0.00100 -0.00099 2.14613 A38 1.91763 -0.00010 0.00000 -0.00073 -0.00073 1.91691 A39 2.13060 0.00002 0.00000 0.00160 0.00160 2.13220 A40 1.40552 0.00002 0.00000 0.00036 0.00036 1.40588 A41 1.63291 0.00009 0.00000 0.00151 0.00151 1.63442 A42 2.01174 0.00000 0.00000 0.00009 0.00009 2.01183 A43 1.85335 -0.00002 0.00000 -0.00005 -0.00005 1.85329 A44 1.92847 -0.00001 0.00000 0.00018 0.00018 1.92866 A45 1.87202 0.00000 0.00000 0.00010 0.00010 1.87211 A46 1.98674 -0.00002 0.00000 -0.00056 -0.00056 1.98618 A47 1.79162 0.00006 0.00000 0.00030 0.00030 1.79192 A48 1.90492 -0.00006 0.00000 -0.00026 -0.00026 1.90466 A49 1.87287 -0.00009 0.00000 -0.00042 -0.00042 1.87245 A50 3.82936 -0.00008 0.00000 -0.00173 -0.00174 3.82763 A51 2.11197 -0.00002 0.00000 -0.00153 -0.00153 2.11043 D1 -2.96767 0.00002 0.00000 -0.00054 -0.00054 -2.96820 D2 1.08364 0.00002 0.00000 -0.00048 -0.00048 1.08316 D3 -0.93348 -0.00003 0.00000 0.00055 0.00055 -0.93293 D4 0.02386 0.00000 0.00000 -0.00254 -0.00254 0.02133 D5 -2.20801 0.00000 0.00000 -0.00247 -0.00248 -2.21049 D6 2.05805 -0.00005 0.00000 -0.00145 -0.00145 2.05660 D7 -0.27211 0.00003 0.00000 -0.00087 -0.00087 -0.27297 D8 -2.90816 -0.00002 0.00000 -0.00198 -0.00198 -2.91014 D9 3.02301 0.00005 0.00000 0.00120 0.00120 3.02422 D10 0.38695 0.00000 0.00000 0.00009 0.00009 0.38705 D11 -2.86291 0.00006 0.00000 0.00666 0.00666 -2.85625 D12 1.38577 0.00005 0.00000 0.00618 0.00618 1.39196 D13 -0.72133 0.00004 0.00000 0.00481 0.00481 -0.71652 D14 1.16179 0.00003 0.00000 0.00650 0.00650 1.16829 D15 -0.87272 0.00001 0.00000 0.00603 0.00603 -0.86669 D16 -2.97982 0.00000 0.00000 0.00465 0.00465 -2.97517 D17 -1.15615 -0.00002 0.00000 0.00796 0.00796 -1.14819 D18 3.09253 -0.00003 0.00000 0.00748 0.00748 3.10002 D19 0.98543 -0.00005 0.00000 0.00611 0.00611 0.99154 D20 1.58731 0.00008 0.00000 -0.00043 -0.00043 1.58687 D21 -1.83562 0.00008 0.00000 -0.00109 -0.00109 -1.83671 D22 0.05419 0.00008 0.00000 -0.00025 -0.00025 0.05394 D23 -2.67567 0.00002 0.00000 0.00015 0.00015 -2.67552 D24 0.18459 0.00002 0.00000 -0.00051 -0.00051 0.18408 D25 2.07440 0.00002 0.00000 0.00033 0.00033 2.07473 D26 -0.38908 0.00004 0.00000 -0.00191 -0.00191 -0.39099 D27 2.47118 0.00004 0.00000 -0.00257 -0.00257 2.46861 D28 -1.92219 0.00003 0.00000 -0.00173 -0.00173 -1.92392 D29 -2.99835 -0.00004 0.00000 -0.00045 -0.00045 -2.99881 D30 -0.33441 -0.00001 0.00000 0.00059 0.00059 -0.33382 D31 -0.79605 0.00001 0.00000 -0.00075 -0.00075 -0.79680 D32 1.86788 0.00003 0.00000 0.00030 0.00030 1.86818 D33 1.19809 0.00004 0.00000 -0.00010 -0.00010 1.19799 D34 -2.42116 0.00007 0.00000 0.00095 0.00095 -2.42021 D35 1.10668 -0.00002 0.00000 0.00505 0.00505 1.11173 D36 -3.04362 -0.00003 0.00000 0.00582 0.00581 -3.03781 D37 -1.00529 0.00000 0.00000 0.00658 0.00658 -0.99871 D38 -2.97357 0.00001 0.00000 0.00411 0.00411 -2.96946 D39 -0.84068 0.00000 0.00000 0.00487 0.00487 -0.83581 D40 1.19765 0.00002 0.00000 0.00564 0.00564 1.20329 D41 -0.82553 0.00004 0.00000 0.00465 0.00465 -0.82087 D42 1.30736 0.00003 0.00000 0.00542 0.00542 1.31278 D43 -2.93749 0.00006 0.00000 0.00619 0.00619 -2.93131 D44 -0.62507 -0.00004 0.00000 0.00089 0.00089 -0.62418 D45 -2.82651 -0.00002 0.00000 0.00108 0.00108 -2.82543 D46 1.40856 -0.00002 0.00000 0.00045 0.00045 1.40901 D47 -2.72676 0.00003 0.00000 0.00108 0.00108 -2.72569 D48 1.35498 0.00006 0.00000 0.00127 0.00127 1.35624 D49 -0.69313 0.00005 0.00000 0.00063 0.00063 -0.69250 D50 1.39602 -0.00004 0.00000 -0.00030 -0.00031 1.39572 D51 -0.80542 -0.00001 0.00000 -0.00011 -0.00011 -0.80554 D52 -2.85353 -0.00001 0.00000 -0.00075 -0.00075 -2.85428 D53 -0.32405 0.00000 0.00000 -0.00671 -0.00670 -0.33076 D54 -2.45486 -0.00002 0.00000 -0.00807 -0.00807 -2.46292 D55 1.81147 -0.00003 0.00000 -0.00873 -0.00873 1.80274 D56 -0.31933 -0.00005 0.00000 -0.01010 -0.01010 -0.32943 D57 -2.42062 -0.00001 0.00000 -0.00826 -0.00826 -2.42888 D58 1.73177 -0.00003 0.00000 -0.00963 -0.00963 1.72214 D59 -0.72263 -0.00005 0.00000 -0.00008 -0.00008 -0.72271 D60 2.69727 -0.00003 0.00000 0.00104 0.00104 2.69831 D61 1.15674 -0.00015 0.00000 -0.00069 -0.00069 1.15604 D62 1.48189 0.00000 0.00000 -0.00050 -0.00050 1.48139 D63 -1.38140 0.00001 0.00000 0.00062 0.00062 -1.38078 D64 -2.92193 -0.00011 0.00000 -0.00111 -0.00111 -2.92304 D65 -2.74710 0.00005 0.00000 -0.00002 -0.00002 -2.74712 D66 0.67279 0.00007 0.00000 0.00110 0.00110 0.67390 D67 -0.86774 -0.00005 0.00000 -0.00063 -0.00063 -0.86837 D68 -1.09065 0.00008 0.00000 0.00098 0.00098 -1.08967 D69 0.83691 0.00002 0.00000 0.00108 0.00108 0.83798 D70 3.01538 0.00003 0.00000 0.00110 0.00109 3.01648 D71 2.71640 0.00003 0.00000 -0.00099 -0.00099 2.71541 D72 0.77958 -0.00005 0.00000 -0.00023 -0.00023 0.77935 D73 -1.34867 -0.00005 0.00000 -0.00160 -0.00160 -1.35027 D74 -2.16865 0.00000 0.00000 -0.00154 -0.00154 -2.17019 D75 1.95470 0.00001 0.00000 -0.00167 -0.00167 1.95303 D76 -0.14359 0.00001 0.00000 -0.00122 -0.00122 -0.14481 D77 1.55104 0.00005 0.00000 0.00108 0.00108 1.55212 D78 -2.43627 0.00002 0.00000 0.00087 0.00087 -2.43540 D79 -0.41925 0.00004 0.00000 0.00091 0.00091 -0.41834 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.016973 0.001800 NO RMS Displacement 0.002877 0.001200 NO Predicted change in Energy=-1.828622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478102 0.953573 -0.283921 2 6 0 2.106464 1.259211 -1.704498 3 6 0 2.713524 -1.283004 -1.322442 4 6 0 3.010167 -0.362103 -0.096226 5 1 0 2.477810 1.707096 0.471516 6 1 0 1.859618 2.320101 -1.890861 7 1 0 2.987589 -2.334668 -1.137065 8 1 0 3.134703 -0.822053 0.876176 9 6 0 0.997305 0.324749 -2.229182 10 1 0 0.951147 0.370065 -3.330434 11 1 0 0.020034 0.682935 -1.857683 12 6 0 1.245479 -1.123361 -1.750012 13 1 0 0.994065 -1.845129 -2.546116 14 1 0 0.582342 -1.359030 -0.896598 15 6 0 3.611387 -0.649182 -2.442536 16 6 0 3.504346 0.848844 -2.093749 17 6 0 5.482404 -0.638777 -0.988162 18 1 0 3.355614 -0.920039 -3.479091 19 1 0 4.267986 1.556672 -2.366447 20 1 0 6.395389 -0.075771 -1.207014 21 1 0 5.618897 -1.523467 -0.361729 22 8 0 4.960875 -1.100358 -2.291158 23 8 0 4.462822 0.228237 -0.535869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499856 0.000000 3 C 2.477141 2.641467 0.000000 4 C 1.431546 2.455988 1.561942 0.000000 5 H 1.066996 2.252450 3.494931 2.210728 0.000000 6 H 2.198221 1.105056 3.746280 3.426177 2.517689 7 H 3.435107 3.743572 1.102485 2.230441 4.379870 8 H 2.220314 3.471140 2.285561 1.082880 2.644211 9 C 2.524326 1.542319 2.520408 3.012122 3.375877 10 H 3.457357 2.183806 3.141757 3.903298 4.309660 11 H 2.931224 2.169965 3.377319 3.624325 3.537617 12 C 2.825321 2.533776 1.537354 2.535477 3.803329 13 H 3.892637 3.403334 2.184010 3.502284 4.891410 14 H 3.052444 3.135417 2.174640 2.743865 3.855601 15 C 2.917666 2.539972 1.569235 2.439067 3.915193 16 C 2.083176 1.507976 2.401060 2.387614 2.893260 17 C 3.472371 3.938587 2.862424 2.642736 4.081834 18 H 3.806516 3.075498 2.279289 3.445925 4.824901 19 H 2.811463 2.280095 3.401479 3.227647 3.358778 20 H 4.154129 4.519353 3.876451 3.574292 4.619903 21 H 4.000796 4.677982 3.069525 2.867879 4.582277 22 O 3.796286 3.749586 2.454049 3.027871 4.656154 23 O 2.128074 2.825070 2.441842 1.628494 2.672475 6 7 8 9 10 6 H 0.000000 7 H 4.848443 0.000000 8 H 4.376695 2.522456 0.000000 9 C 2.199881 3.496634 3.940415 0.000000 10 H 2.588500 4.034048 4.887190 1.103150 0.000000 11 H 2.462820 4.293204 4.409097 1.105154 1.770269 12 C 3.500633 2.208600 3.249125 1.545386 2.194239 13 H 4.304379 2.489821 4.164263 2.192904 2.350336 14 H 4.019453 2.606704 3.153667 2.187027 3.008213 15 C 3.491371 2.221315 3.357225 2.797765 2.983974 16 C 2.216052 3.364079 3.427679 2.564814 2.877055 17 C 4.763864 3.020318 3.003506 4.752329 5.199643 18 H 3.906275 2.760743 4.361967 2.945063 2.732752 19 H 2.570844 4.277070 4.178189 3.497690 3.652222 20 H 5.175043 4.089085 3.940647 5.508590 5.860670 21 H 5.589583 2.860590 2.862798 5.316239 5.846928 22 O 4.634390 2.597943 3.666655 4.212441 4.395470 23 O 3.603965 3.017653 2.204741 3.858294 4.490163 11 12 13 14 15 11 H 0.000000 12 C 2.185409 0.000000 13 H 2.795314 1.103602 0.000000 14 H 2.325833 1.106168 1.768252 0.000000 15 C 3.874842 2.510370 2.879478 3.474035 0.000000 16 C 3.496238 3.018315 3.709937 3.853049 1.541814 17 C 5.686869 4.332063 4.901805 4.953560 2.369814 18 H 4.040370 2.735640 2.702434 3.814843 1.101468 19 H 4.366618 4.086333 4.724731 4.923997 2.302760 20 H 6.453229 5.283358 5.839360 5.961093 3.099352 21 H 6.201077 4.605887 5.124849 5.067545 3.020634 22 O 5.270668 3.754668 4.044164 4.602527 1.430941 23 O 4.657500 3.694896 4.513558 4.208048 2.264990 16 17 18 19 20 16 C 0.000000 17 C 2.710730 0.000000 18 H 2.251720 3.287411 0.000000 19 H 1.076351 2.862600 2.864350 0.000000 20 H 3.162174 1.094721 3.887847 2.921472 0.000000 21 H 3.619265 1.092577 3.899297 3.915497 1.847505 22 O 2.441277 1.477446 2.005134 2.746921 2.069536 23 O 1.931533 1.412739 3.347686 2.270180 2.068254 21 22 23 21 H 0.000000 22 O 2.081996 0.000000 23 O 2.106016 2.257047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746795 -1.511292 0.438455 2 6 0 1.336095 -0.885793 -0.790791 3 6 0 0.196382 0.874297 0.815597 4 6 0 -0.053885 -0.614625 1.215772 5 1 0 0.807645 -2.561143 0.618988 6 1 0 1.808564 -1.605037 -1.484053 7 1 0 -0.300628 1.584198 1.497136 8 1 0 -0.380627 -0.829462 2.225581 9 6 0 2.291799 0.276006 -0.450788 10 1 0 2.475213 0.892392 -1.347096 11 1 0 3.270076 -0.140020 -0.148691 12 6 0 1.706822 1.133605 0.694001 13 1 0 1.901978 2.205174 0.516258 14 1 0 2.205000 0.881569 1.648938 15 6 0 -0.419891 0.941993 -0.625973 16 6 0 -0.059722 -0.456296 -1.166579 17 6 0 -2.409491 -0.095762 0.135978 18 1 0 -0.102807 1.793519 -1.248543 19 1 0 -0.630372 -0.934626 -1.943811 20 1 0 -3.160512 -0.503326 -0.548328 21 1 0 -2.791398 0.233061 1.105384 22 8 0 -1.840291 1.090365 -0.536303 23 8 0 -1.298653 -0.964002 0.225579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2041282 1.2050465 1.0868723 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7523947966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000834 -0.000118 0.000004 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568429713661E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039304 0.000048674 0.000010638 2 6 0.000040450 0.000018850 -0.000017358 3 6 0.000208845 -0.000001045 0.000061017 4 6 -0.000012656 -0.000017106 -0.000042627 5 1 -0.000001272 -0.000000793 0.000000017 6 1 0.000013984 -0.000000690 -0.000021677 7 1 0.000027692 -0.000000577 -0.000001407 8 1 0.000033907 0.000018614 -0.000015300 9 6 -0.000034460 -0.000011217 0.000005967 10 1 -0.000014364 0.000007382 0.000001947 11 1 0.000009810 -0.000007370 0.000023912 12 6 -0.000229773 0.000007890 -0.000069112 13 1 0.000004230 -0.000000613 -0.000009333 14 1 0.000029240 0.000010897 -0.000012211 15 6 0.000058392 0.000067968 0.000011589 16 6 -0.000035314 -0.000169568 0.000136278 17 6 -0.000009836 0.000020941 0.000008657 18 1 0.000013729 0.000007085 0.000000473 19 1 0.000026966 -0.000024294 0.000065748 20 1 0.000010662 -0.000008637 -0.000000877 21 1 0.000001733 -0.000000236 -0.000004031 22 8 -0.000028847 -0.000053060 -0.000038929 23 8 -0.000152422 0.000086905 -0.000093384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229773 RMS 0.000057534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203444 RMS 0.000032262 Search for a saddle point. Step number 95 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 92 93 94 95 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 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 --- -0.04520 0.00318 0.00906 0.01164 0.01327 Eigenvalues --- 0.01826 0.02250 0.02579 0.03027 0.03359 Eigenvalues --- 0.03498 0.03693 0.03887 0.03970 0.04118 Eigenvalues --- 0.04503 0.04657 0.05066 0.05632 0.05776 Eigenvalues --- 0.05871 0.06799 0.07497 0.07710 0.07897 Eigenvalues --- 0.07967 0.08285 0.08555 0.08745 0.09141 Eigenvalues --- 0.09392 0.09580 0.11401 0.11505 0.14925 Eigenvalues --- 0.16463 0.17931 0.20412 0.20870 0.22503 Eigenvalues --- 0.22813 0.23887 0.24189 0.24870 0.25133 Eigenvalues --- 0.25250 0.25554 0.26130 0.26745 0.27140 Eigenvalues --- 0.27512 0.27842 0.28424 0.30282 0.30740 Eigenvalues --- 0.30961 0.31573 0.32904 0.34762 0.41885 Eigenvalues --- 0.43189 0.49814 0.67158 Eigenvectors required to have negative eigenvalues: R21 A6 A39 D44 D8 1 -0.43904 0.21110 0.18405 0.16273 -0.16103 D27 D10 D47 A12 D18 1 -0.15089 -0.15001 0.14438 0.14258 0.14007 RFO step: Lambda0=5.060887945D-09 Lambda=-1.32462582D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094255 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83432 -0.00001 0.00000 0.00003 0.00003 2.83435 R2 2.70523 -0.00001 0.00000 0.00003 0.00003 2.70526 R3 2.01633 0.00000 0.00000 -0.00006 -0.00006 2.01627 R4 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08825 R5 2.91456 0.00004 0.00000 0.00004 0.00004 2.91461 R6 2.84966 -0.00006 0.00000 -0.00005 -0.00005 2.84961 R7 2.95164 -0.00003 0.00000 -0.00011 -0.00011 2.95153 R8 2.08339 0.00001 0.00000 -0.00001 -0.00001 2.08338 R9 2.90518 0.00020 0.00000 0.00086 0.00086 2.90604 R10 2.96542 -0.00007 0.00000 -0.00006 -0.00006 2.96537 R11 2.04635 -0.00002 0.00000 -0.00005 -0.00005 2.04630 R12 2.08465 0.00000 0.00000 -0.00006 -0.00006 2.08459 R13 2.08844 0.00000 0.00000 0.00006 0.00006 2.08850 R14 2.92036 0.00000 0.00000 -0.00001 -0.00001 2.92035 R15 2.08551 0.00001 0.00000 -0.00005 -0.00005 2.08545 R16 2.09035 -0.00003 0.00000 -0.00020 -0.00020 2.09015 R17 2.91361 -0.00006 0.00000 -0.00039 -0.00039 2.91322 R18 2.08147 -0.00001 0.00000 -0.00005 -0.00005 2.08143 R19 2.70409 -0.00004 0.00000 0.00000 0.00000 2.70408 R20 2.03401 -0.00001 0.00000 0.00011 0.00011 2.03412 R21 3.65007 -0.00018 0.00000 -0.00113 -0.00113 3.64894 R22 2.06872 0.00000 0.00000 -0.00001 -0.00001 2.06872 R23 2.06467 0.00000 0.00000 -0.00003 -0.00003 2.06465 R24 2.79197 0.00002 0.00000 0.00014 0.00014 2.79211 R25 2.66969 0.00004 0.00000 0.00018 0.00018 2.66987 A1 1.98620 -0.00001 0.00000 -0.00027 -0.00027 1.98593 A2 2.12539 0.00001 0.00000 0.00026 0.00026 2.12565 A3 2.16075 0.00000 0.00000 0.00014 0.00014 2.16089 A4 1.99403 -0.00001 0.00000 0.00037 0.00037 1.99441 A5 1.95728 0.00005 0.00000 -0.00041 -0.00041 1.95687 A6 1.53012 -0.00007 0.00000 -0.00039 -0.00039 1.52974 A7 1.94298 -0.00002 0.00000 -0.00004 -0.00004 1.94294 A8 2.00953 0.00001 0.00000 -0.00040 -0.00040 2.00913 A9 1.99759 0.00003 0.00000 0.00081 0.00081 1.99840 A10 1.96405 0.00000 0.00000 0.00003 0.00003 1.96408 A11 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A12 1.78601 -0.00004 0.00000 0.00010 0.00010 1.78611 A13 1.96406 0.00001 0.00000 0.00012 0.00012 1.96418 A14 1.94236 -0.00001 0.00000 -0.00021 -0.00021 1.94215 A15 1.88169 0.00003 0.00000 -0.00014 -0.00014 1.88155 A16 1.94803 0.00002 0.00000 0.00034 0.00034 1.94837 A17 2.15418 -0.00002 0.00000 -0.00019 -0.00019 2.15399 A18 2.06733 0.00001 0.00000 0.00010 0.00010 2.06743 A19 1.92283 0.00000 0.00000 0.00011 0.00011 1.92294 A20 1.90203 0.00000 0.00000 -0.00043 -0.00043 1.90160 A21 1.92493 -0.00001 0.00000 0.00027 0.00027 1.92519 A22 1.86007 0.00000 0.00000 0.00016 0.00016 1.86023 A23 1.93344 0.00000 0.00000 0.00015 0.00015 1.93358 A24 1.91929 0.00001 0.00000 -0.00028 -0.00028 1.91902 A25 1.91441 -0.00003 0.00000 0.00003 0.00002 1.91444 A26 1.92864 0.00001 0.00000 -0.00011 -0.00011 1.92853 A27 1.91322 0.00000 0.00000 -0.00039 -0.00039 1.91283 A28 1.93113 0.00001 0.00000 0.00017 0.00017 1.93130 A29 1.85525 0.00000 0.00000 0.00029 0.00029 1.85554 A30 1.76322 -0.00002 0.00000 -0.00034 -0.00034 1.76288 A31 2.02587 0.00004 0.00000 0.00021 0.00021 2.02608 A32 1.91424 -0.00004 0.00000 -0.00036 -0.00036 1.91388 A33 2.02160 -0.00001 0.00000 0.00012 0.00012 2.02172 A34 1.92611 0.00004 0.00000 0.00026 0.00026 1.92637 A35 1.81421 -0.00001 0.00000 0.00010 0.00010 1.81430 A36 1.96834 0.00006 0.00000 0.00033 0.00033 1.96867 A37 2.14613 -0.00001 0.00000 -0.00023 -0.00023 2.14590 A38 1.91691 -0.00005 0.00000 0.00020 0.00020 1.91710 A39 2.13220 -0.00004 0.00000 0.00011 0.00011 2.13231 A40 1.40588 0.00003 0.00000 0.00037 0.00037 1.40625 A41 1.63442 0.00001 0.00000 -0.00109 -0.00109 1.63333 A42 2.01183 -0.00001 0.00000 -0.00006 -0.00006 2.01176 A43 1.85329 -0.00001 0.00000 0.00005 0.00005 1.85335 A44 1.92866 0.00001 0.00000 -0.00002 -0.00002 1.92864 A45 1.87211 0.00000 0.00000 -0.00010 -0.00010 1.87201 A46 1.98618 0.00000 0.00000 0.00006 0.00006 1.98623 A47 1.79192 0.00002 0.00000 0.00010 0.00010 1.79202 A48 1.90466 -0.00007 0.00000 -0.00018 -0.00018 1.90448 A49 1.87245 0.00000 0.00000 0.00002 0.00002 1.87247 A50 3.82763 -0.00003 0.00000 -0.00036 -0.00036 3.82726 A51 2.11043 0.00000 0.00000 -0.00022 -0.00022 2.11022 D1 -2.96820 0.00002 0.00000 0.00037 0.00037 -2.96783 D2 1.08316 0.00001 0.00000 0.00047 0.00047 1.08363 D3 -0.93293 0.00000 0.00000 -0.00019 -0.00019 -0.93312 D4 0.02133 0.00002 0.00000 0.00129 0.00129 0.02262 D5 -2.21049 0.00001 0.00000 0.00139 0.00139 -2.20910 D6 2.05660 0.00000 0.00000 0.00073 0.00073 2.05733 D7 -0.27297 0.00002 0.00000 0.00056 0.00056 -0.27241 D8 -2.91014 -0.00001 0.00000 -0.00001 -0.00001 -2.91015 D9 3.02422 0.00002 0.00000 -0.00039 -0.00039 3.02382 D10 0.38705 0.00000 0.00000 -0.00096 -0.00096 0.38609 D11 -2.85625 0.00001 0.00000 -0.00247 -0.00247 -2.85872 D12 1.39196 0.00001 0.00000 -0.00247 -0.00247 1.38948 D13 -0.71652 0.00000 0.00000 -0.00203 -0.00203 -0.71855 D14 1.16829 -0.00001 0.00000 -0.00260 -0.00260 1.16569 D15 -0.86669 -0.00001 0.00000 -0.00261 -0.00261 -0.86930 D16 -2.97517 -0.00001 0.00000 -0.00216 -0.00216 -2.97733 D17 -1.14819 -0.00003 0.00000 -0.00275 -0.00275 -1.15094 D18 3.10002 -0.00004 0.00000 -0.00276 -0.00276 3.09726 D19 0.99154 -0.00004 0.00000 -0.00231 -0.00231 0.98923 D20 1.58687 0.00005 0.00000 0.00071 0.00071 1.58758 D21 -1.83671 0.00006 0.00000 0.00152 0.00152 -1.83519 D22 0.05394 0.00002 0.00000 0.00009 0.00009 0.05403 D23 -2.67552 0.00001 0.00000 0.00086 0.00086 -2.67466 D24 0.18408 0.00002 0.00000 0.00167 0.00167 0.18576 D25 2.07473 -0.00002 0.00000 0.00024 0.00024 2.07498 D26 -0.39099 0.00003 0.00000 0.00122 0.00122 -0.38977 D27 2.46861 0.00003 0.00000 0.00204 0.00204 2.47065 D28 -1.92392 0.00000 0.00000 0.00061 0.00061 -1.92331 D29 -2.99881 -0.00001 0.00000 -0.00051 -0.00051 -2.99932 D30 -0.33382 0.00000 0.00000 -0.00007 -0.00007 -0.33389 D31 -0.79680 0.00001 0.00000 -0.00026 -0.00026 -0.79706 D32 1.86818 0.00002 0.00000 0.00018 0.00018 1.86837 D33 1.19799 0.00003 0.00000 -0.00033 -0.00033 1.19766 D34 -2.42021 0.00004 0.00000 0.00011 0.00011 -2.42010 D35 1.11173 -0.00002 0.00000 -0.00145 -0.00145 1.11028 D36 -3.03781 -0.00002 0.00000 -0.00129 -0.00129 -3.03910 D37 -0.99871 -0.00001 0.00000 -0.00123 -0.00123 -0.99994 D38 -2.96946 0.00000 0.00000 -0.00125 -0.00125 -2.97071 D39 -0.83581 0.00000 0.00000 -0.00109 -0.00109 -0.83690 D40 1.20329 0.00001 0.00000 -0.00103 -0.00103 1.20226 D41 -0.82087 0.00001 0.00000 -0.00153 -0.00153 -0.82241 D42 1.31278 0.00001 0.00000 -0.00138 -0.00138 1.31140 D43 -2.93131 0.00002 0.00000 -0.00132 -0.00132 -2.93262 D44 -0.62418 -0.00003 0.00000 0.00032 0.00032 -0.62386 D45 -2.82543 -0.00002 0.00000 0.00030 0.00030 -2.82513 D46 1.40901 -0.00001 0.00000 0.00030 0.00030 1.40931 D47 -2.72569 0.00000 0.00000 0.00033 0.00033 -2.72535 D48 1.35624 0.00001 0.00000 0.00031 0.00031 1.35655 D49 -0.69250 0.00002 0.00000 0.00031 0.00031 -0.69219 D50 1.39572 -0.00003 0.00000 0.00041 0.00041 1.39613 D51 -0.80554 -0.00002 0.00000 0.00039 0.00039 -0.80515 D52 -2.85428 -0.00001 0.00000 0.00039 0.00039 -2.85389 D53 -0.33076 0.00001 0.00000 0.00226 0.00226 -0.32849 D54 -2.46292 0.00001 0.00000 0.00227 0.00227 -2.46065 D55 1.80274 0.00000 0.00000 0.00269 0.00269 1.80542 D56 -0.32943 0.00000 0.00000 0.00270 0.00270 -0.32673 D57 -2.42888 0.00001 0.00000 0.00280 0.00280 -2.42607 D58 1.72214 0.00001 0.00000 0.00281 0.00281 1.72495 D59 -0.72271 -0.00002 0.00000 -0.00051 -0.00051 -0.72322 D60 2.69831 -0.00003 0.00000 -0.00125 -0.00125 2.69706 D61 1.15604 -0.00007 0.00000 -0.00017 -0.00017 1.15588 D62 1.48139 0.00001 0.00000 -0.00043 -0.00043 1.48096 D63 -1.38078 -0.00001 0.00000 -0.00117 -0.00117 -1.38195 D64 -2.92304 -0.00004 0.00000 -0.00008 -0.00008 -2.92313 D65 -2.74712 0.00002 0.00000 -0.00003 -0.00003 -2.74715 D66 0.67390 0.00001 0.00000 -0.00077 -0.00077 0.67313 D67 -0.86837 -0.00002 0.00000 0.00032 0.00032 -0.86805 D68 -1.08967 0.00001 0.00000 -0.00036 -0.00036 -1.09003 D69 0.83798 -0.00002 0.00000 -0.00083 -0.00083 0.83716 D70 3.01648 -0.00002 0.00000 -0.00047 -0.00047 3.01600 D71 2.71541 0.00004 0.00000 0.00026 0.00026 2.71567 D72 0.77935 -0.00003 0.00000 -0.00020 -0.00020 0.77915 D73 -1.35027 0.00001 0.00000 -0.00047 -0.00047 -1.35074 D74 -2.17019 -0.00001 0.00000 0.00046 0.00046 -2.16973 D75 1.95303 0.00001 0.00000 0.00056 0.00056 1.95360 D76 -0.14481 0.00000 0.00000 0.00050 0.00050 -0.14432 D77 1.55212 0.00001 0.00000 -0.00007 -0.00007 1.55205 D78 -2.43540 0.00001 0.00000 -0.00013 -0.00013 -2.43554 D79 -0.41834 0.00001 0.00000 -0.00017 -0.00017 -0.41851 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006114 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-6.598030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478392 0.954051 -0.284422 2 6 0 2.106661 1.259138 -1.705111 3 6 0 2.713769 -1.282989 -1.322555 4 6 0 3.010041 -0.361787 -0.096553 5 1 0 2.477707 1.707547 0.470994 6 1 0 1.860405 2.319993 -1.892418 7 1 0 2.988087 -2.334542 -1.136963 8 1 0 3.134556 -0.821384 0.875992 9 6 0 0.996651 0.324891 -2.228449 10 1 0 0.948210 0.371109 -3.329534 11 1 0 0.020232 0.682891 -1.854448 12 6 0 1.245403 -1.123601 -1.750753 13 1 0 0.994813 -1.844756 -2.547631 14 1 0 0.582410 -1.360400 -0.897680 15 6 0 3.611708 -0.649443 -2.442701 16 6 0 3.504554 0.848326 -2.093750 17 6 0 5.482248 -0.638772 -0.987866 18 1 0 3.356105 -0.920285 -3.479277 19 1 0 4.268662 1.556184 -2.365289 20 1 0 6.395214 -0.075751 -1.206740 21 1 0 5.618783 -1.523226 -0.361132 22 8 0 4.961001 -1.101028 -2.290819 23 8 0 4.462456 0.228371 -0.535999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499873 0.000000 3 C 2.477391 2.641465 0.000000 4 C 1.431563 2.455800 1.561881 0.000000 5 H 1.066964 2.252594 3.495118 2.210799 0.000000 6 H 2.198490 1.105052 3.746259 3.426184 2.518306 7 H 3.435325 3.743560 1.102479 2.230404 4.380011 8 H 2.220198 3.470913 2.285553 1.082856 2.644044 9 C 2.524012 1.542343 2.520796 3.011685 3.375242 10 H 3.457454 2.183885 3.143438 3.903902 4.309228 11 H 2.929345 2.169689 3.376794 3.622224 3.535079 12 C 2.826132 2.534027 1.537809 2.535880 3.803963 13 H 3.893128 3.402970 2.184309 3.502589 4.891823 14 H 3.054099 3.136442 2.174674 2.744527 3.857165 15 C 2.917835 2.540056 1.569204 2.439090 3.915479 16 C 2.082751 1.507949 2.400539 2.386989 2.893197 17 C 3.472040 3.938412 2.862081 2.642530 4.081758 18 H 3.806654 3.075493 2.279386 3.445940 4.825114 19 H 2.810273 2.279982 3.400866 3.226438 3.357816 20 H 4.153631 4.519069 3.876064 3.574035 4.619719 21 H 4.000605 4.677909 3.069390 2.867835 4.582214 22 O 3.796356 3.749759 2.453710 3.027792 4.656442 23 O 2.127536 2.824726 2.441472 1.628161 2.672307 6 7 8 9 10 6 H 0.000000 7 H 4.848410 0.000000 8 H 4.376735 2.522517 0.000000 9 C 2.199868 3.497105 3.939814 0.000000 10 H 2.587577 4.035966 4.887597 1.103119 0.000000 11 H 2.463288 4.292767 4.406491 1.105186 1.770376 12 C 3.500948 2.209087 3.249619 1.545380 2.194318 13 H 4.303916 2.490586 4.164972 2.193000 2.350235 14 H 4.020954 2.606433 3.154347 2.186950 3.007632 15 C 3.491049 2.221129 3.357225 2.798884 2.987009 16 C 2.215753 3.363456 3.426981 2.565483 2.879200 17 C 4.763428 3.019719 3.003160 4.752712 5.201996 18 H 3.905720 2.760796 4.362022 2.946533 2.736436 19 H 2.570352 4.276261 4.176713 3.498694 3.655075 20 H 5.174382 4.088462 3.940258 5.508982 5.863087 21 H 5.589327 2.860194 2.862593 5.316626 5.849288 22 O 4.634200 2.597177 3.666441 4.213455 4.398705 23 O 3.603529 3.017192 2.204319 3.858174 4.491563 11 12 13 14 15 11 H 0.000000 12 C 2.185225 0.000000 13 H 2.796303 1.103574 0.000000 14 H 2.325185 1.106060 1.768337 0.000000 15 C 3.875546 2.510581 2.878876 3.474076 0.000000 16 C 3.496446 3.018262 3.709111 3.853308 1.541610 17 C 5.686068 4.332194 4.901463 4.953513 2.369721 18 H 4.042066 2.735726 2.701540 3.814674 1.101444 19 H 4.367237 4.086440 4.724165 4.924307 2.302688 20 H 6.452555 5.283416 5.838810 5.961085 3.099133 21 H 6.200058 4.606213 5.124965 5.067490 3.020724 22 O 5.271052 3.754710 4.043480 4.602192 1.430940 23 O 4.655991 3.694981 4.513211 4.208298 2.264915 16 17 18 19 20 16 C 0.000000 17 C 2.710298 0.000000 18 H 2.251601 3.287379 0.000000 19 H 1.076410 2.861454 2.864722 0.000000 20 H 3.161743 1.094717 3.887652 2.920218 0.000000 21 H 3.618866 1.092564 3.899497 3.914363 1.847453 22 O 2.441323 1.477520 2.005191 2.746936 2.069635 23 O 1.930935 1.412832 3.347582 2.268688 2.068317 21 22 23 21 H 0.000000 22 O 2.081975 0.000000 23 O 2.106125 2.257264 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746709 -1.511252 0.438502 2 6 0 1.336055 -0.885779 -0.790756 3 6 0 0.196059 0.874633 0.815077 4 6 0 -0.053716 -0.614197 1.215667 5 1 0 0.807976 -2.560946 0.619610 6 1 0 1.808136 -1.604794 -1.484511 7 1 0 -0.301281 1.584588 1.496308 8 1 0 -0.380443 -0.828945 2.225474 9 6 0 2.292391 0.275338 -0.450093 10 1 0 2.478217 0.890705 -1.346566 11 1 0 3.269508 -0.141901 -0.145810 12 6 0 1.706831 1.134563 0.693171 13 1 0 1.901358 2.205946 0.513805 14 1 0 2.204633 0.884090 1.648590 15 6 0 -0.420242 0.941874 -0.626469 16 6 0 -0.059929 -0.456530 -1.166101 17 6 0 -2.409380 -0.096066 0.136151 18 1 0 -0.103318 1.793109 -1.249475 19 1 0 -0.631089 -0.935999 -1.942337 20 1 0 -3.160310 -0.503982 -0.548038 21 1 0 -2.791398 0.232819 1.105477 22 8 0 -1.840606 1.090268 -0.536290 23 8 0 -1.298226 -0.964043 0.225862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043589 1.2050920 1.0867384 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7553592547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000001 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568490604593E-02 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071954 0.000047998 0.000001678 2 6 0.000013938 0.000018130 0.000004715 3 6 -0.000067289 -0.000017158 -0.000040970 4 6 -0.000015806 -0.000054618 0.000042426 5 1 0.000013287 0.000007940 -0.000004277 6 1 -0.000006608 0.000001712 0.000004514 7 1 -0.000010096 -0.000000190 0.000003917 8 1 0.000010965 -0.000010907 0.000004654 9 6 0.000018912 -0.000015512 -0.000005856 10 1 -0.000003841 -0.000002041 0.000000098 11 1 -0.000000337 -0.000000745 0.000000260 12 6 0.000052510 0.000014838 0.000024096 13 1 0.000009721 0.000004633 -0.000001872 14 1 -0.000006842 -0.000006940 0.000005468 15 6 0.000015203 -0.000006381 0.000011198 16 6 0.000046325 -0.000006444 0.000074410 17 6 0.000015004 0.000001013 -0.000011216 18 1 0.000006445 -0.000000274 -0.000003067 19 1 -0.000003156 -0.000015166 -0.000011985 20 1 0.000004908 -0.000007252 -0.000003354 21 1 -0.000003096 0.000001199 0.000001816 22 8 0.000005282 0.000010723 0.000007067 23 8 -0.000023473 0.000035442 -0.000103720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103720 RMS 0.000025957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084799 RMS 0.000015443 Search for a saddle point. Step number 96 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 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 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 --- -0.03857 0.00273 0.00884 0.01316 0.01552 Eigenvalues --- 0.02130 0.02272 0.02565 0.02927 0.03347 Eigenvalues --- 0.03490 0.03708 0.03882 0.03971 0.04073 Eigenvalues --- 0.04501 0.04621 0.04995 0.05557 0.05771 Eigenvalues --- 0.05826 0.06817 0.07273 0.07562 0.07902 Eigenvalues --- 0.07991 0.08289 0.08576 0.08740 0.09157 Eigenvalues --- 0.09392 0.09562 0.11063 0.11380 0.14971 Eigenvalues --- 0.16272 0.17164 0.20378 0.20939 0.22512 Eigenvalues --- 0.22821 0.23862 0.24154 0.24890 0.25133 Eigenvalues --- 0.25249 0.25559 0.26135 0.26739 0.27063 Eigenvalues --- 0.27473 0.27842 0.28479 0.30323 0.30700 Eigenvalues --- 0.30986 0.31574 0.32919 0.34791 0.42203 Eigenvalues --- 0.43193 0.49655 0.67354 Eigenvectors required to have negative eigenvalues: R21 D10 A6 D44 A39 1 0.49358 0.18642 -0.18063 -0.17548 -0.16777 D50 A34 D27 A12 D42 1 -0.14881 0.14263 0.14236 -0.14009 0.13983 RFO step: Lambda0=1.421033125D-07 Lambda=-1.45415518D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019371 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83435 0.00001 0.00000 0.00002 0.00002 2.83437 R2 2.70526 0.00007 0.00000 0.00025 0.00025 2.70552 R3 2.01627 0.00000 0.00000 0.00002 0.00002 2.01629 R4 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 R5 2.91461 0.00000 0.00000 -0.00007 -0.00007 2.91454 R6 2.84961 0.00003 0.00000 -0.00018 -0.00018 2.84943 R7 2.95153 0.00002 0.00000 0.00008 0.00008 2.95160 R8 2.08338 0.00000 0.00000 0.00001 0.00001 2.08339 R9 2.90604 -0.00006 0.00000 -0.00028 -0.00028 2.90576 R10 2.96537 0.00004 0.00000 -0.00001 -0.00001 2.96535 R11 2.04630 0.00001 0.00000 0.00001 0.00001 2.04631 R12 2.08459 0.00000 0.00000 0.00000 0.00000 2.08460 R13 2.08850 0.00000 0.00000 0.00002 0.00002 2.08851 R14 2.92035 -0.00001 0.00000 -0.00003 -0.00003 2.92032 R15 2.08545 0.00000 0.00000 0.00002 0.00002 2.08547 R16 2.09015 0.00001 0.00000 0.00008 0.00008 2.09023 R17 2.91322 0.00001 0.00000 0.00010 0.00010 2.91332 R18 2.08143 0.00000 0.00000 0.00002 0.00002 2.08145 R19 2.70408 0.00000 0.00000 0.00000 0.00000 2.70408 R20 2.03412 -0.00001 0.00000 -0.00003 -0.00003 2.03409 R21 3.64894 -0.00008 0.00000 0.00040 0.00040 3.64934 R22 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 R23 2.06465 0.00000 0.00000 0.00000 0.00000 2.06464 R24 2.79211 -0.00003 0.00000 -0.00006 -0.00006 2.79205 R25 2.66987 0.00001 0.00000 -0.00006 -0.00006 2.66980 A1 1.98593 -0.00001 0.00000 0.00020 0.00020 1.98613 A2 2.12565 0.00000 0.00000 -0.00011 -0.00011 2.12554 A3 2.16089 0.00001 0.00000 -0.00015 -0.00015 2.16074 A4 1.99441 0.00000 0.00000 -0.00011 -0.00011 1.99430 A5 1.95687 -0.00002 0.00000 0.00004 0.00004 1.95692 A6 1.52974 0.00004 0.00000 -0.00035 -0.00035 1.52939 A7 1.94294 0.00001 0.00000 0.00009 0.00009 1.94303 A8 2.00913 0.00000 0.00000 0.00019 0.00019 2.00932 A9 1.99840 -0.00002 0.00000 0.00004 0.00004 1.99845 A10 1.96408 0.00000 0.00000 0.00011 0.00011 1.96419 A11 1.91618 -0.00001 0.00000 0.00009 0.00009 1.91627 A12 1.78611 0.00002 0.00000 -0.00024 -0.00024 1.78586 A13 1.96418 0.00000 0.00000 -0.00013 -0.00013 1.96405 A14 1.94215 0.00000 0.00000 0.00004 0.00004 1.94219 A15 1.88155 -0.00001 0.00000 0.00013 0.00013 1.88168 A16 1.94837 -0.00001 0.00000 -0.00020 -0.00020 1.94817 A17 2.15399 0.00002 0.00000 0.00006 0.00006 2.15405 A18 2.06743 0.00000 0.00000 0.00002 0.00002 2.06745 A19 1.92294 0.00000 0.00000 0.00007 0.00007 1.92301 A20 1.90160 0.00000 0.00000 -0.00001 -0.00001 1.90159 A21 1.92519 0.00001 0.00000 -0.00001 -0.00001 1.92518 A22 1.86023 0.00000 0.00000 -0.00006 -0.00006 1.86017 A23 1.93358 -0.00001 0.00000 0.00001 0.00001 1.93360 A24 1.91902 0.00000 0.00000 0.00000 0.00000 1.91901 A25 1.91444 0.00001 0.00000 0.00014 0.00014 1.91457 A26 1.92853 -0.00001 0.00000 -0.00009 -0.00009 1.92844 A27 1.91283 0.00000 0.00000 0.00009 0.00009 1.91292 A28 1.93130 -0.00001 0.00000 -0.00001 -0.00001 1.93129 A29 1.85554 0.00000 0.00000 -0.00012 -0.00012 1.85542 A30 1.76288 0.00001 0.00000 0.00001 0.00001 1.76289 A31 2.02608 -0.00002 0.00000 0.00012 0.00012 2.02621 A32 1.91388 0.00003 0.00000 -0.00002 -0.00002 1.91386 A33 2.02172 0.00000 0.00000 -0.00007 -0.00007 2.02165 A34 1.92637 -0.00001 0.00000 0.00019 0.00019 1.92656 A35 1.81430 -0.00001 0.00000 -0.00021 -0.00021 1.81409 A36 1.96867 -0.00001 0.00000 0.00009 0.00009 1.96876 A37 2.14590 0.00001 0.00000 0.00039 0.00039 2.14628 A38 1.91710 0.00003 0.00000 0.00023 0.00023 1.91733 A39 2.13231 0.00000 0.00000 -0.00048 -0.00048 2.13183 A40 1.40625 0.00000 0.00000 -0.00019 -0.00019 1.40605 A41 1.63333 -0.00002 0.00000 -0.00017 -0.00017 1.63316 A42 2.01176 0.00000 0.00000 -0.00001 -0.00001 2.01175 A43 1.85335 0.00000 0.00000 0.00000 0.00000 1.85335 A44 1.92864 0.00001 0.00000 -0.00002 -0.00002 1.92862 A45 1.87201 0.00000 0.00000 -0.00001 -0.00001 1.87200 A46 1.98623 0.00000 0.00000 0.00010 0.00010 1.98634 A47 1.79202 -0.00002 0.00000 -0.00008 -0.00008 1.79194 A48 1.90448 0.00001 0.00000 0.00007 0.00007 1.90455 A49 1.87247 0.00003 0.00000 0.00013 0.00013 1.87260 A50 3.82726 0.00001 0.00000 0.00023 0.00023 3.82749 A51 2.11022 0.00001 0.00000 0.00012 0.00012 2.11034 D1 -2.96783 -0.00001 0.00000 -0.00015 -0.00015 -2.96798 D2 1.08363 0.00000 0.00000 -0.00022 -0.00022 1.08341 D3 -0.93312 0.00001 0.00000 -0.00013 -0.00013 -0.93325 D4 0.02262 -0.00002 0.00000 -0.00063 -0.00063 0.02199 D5 -2.20910 -0.00001 0.00000 -0.00071 -0.00071 -2.20981 D6 2.05733 0.00000 0.00000 -0.00061 -0.00061 2.05672 D7 -0.27241 0.00000 0.00000 0.00006 0.00006 -0.27235 D8 -2.91015 -0.00001 0.00000 0.00031 0.00031 -2.90984 D9 3.02382 0.00000 0.00000 0.00054 0.00054 3.02437 D10 0.38609 0.00000 0.00000 0.00079 0.00079 0.38688 D11 -2.85872 -0.00001 0.00000 0.00020 0.00020 -2.85851 D12 1.38948 -0.00001 0.00000 0.00024 0.00024 1.38972 D13 -0.71855 -0.00001 0.00000 0.00026 0.00026 -0.71829 D14 1.16569 0.00000 0.00000 0.00023 0.00023 1.16592 D15 -0.86930 0.00000 0.00000 0.00027 0.00027 -0.86902 D16 -2.97733 0.00000 0.00000 0.00029 0.00029 -2.97704 D17 -1.15094 0.00001 0.00000 -0.00017 -0.00017 -1.15112 D18 3.09726 0.00001 0.00000 -0.00014 -0.00014 3.09712 D19 0.98923 0.00001 0.00000 -0.00012 -0.00012 0.98911 D20 1.58758 -0.00001 0.00000 0.00005 0.00005 1.58763 D21 -1.83519 -0.00002 0.00000 -0.00004 -0.00004 -1.83523 D22 0.05403 -0.00002 0.00000 0.00014 0.00014 0.05418 D23 -2.67466 0.00000 0.00000 -0.00021 -0.00022 -2.67488 D24 0.18576 0.00000 0.00000 -0.00031 -0.00031 0.18545 D25 2.07498 0.00000 0.00000 -0.00012 -0.00012 2.07486 D26 -0.38977 0.00000 0.00000 0.00016 0.00016 -0.38961 D27 2.47065 -0.00001 0.00000 0.00007 0.00007 2.47072 D28 -1.92331 -0.00001 0.00000 0.00026 0.00026 -1.92306 D29 -2.99932 0.00000 0.00000 0.00006 0.00006 -2.99926 D30 -0.33389 0.00001 0.00000 -0.00016 -0.00016 -0.33405 D31 -0.79706 -0.00001 0.00000 0.00004 0.00004 -0.79702 D32 1.86837 0.00000 0.00000 -0.00018 -0.00018 1.86819 D33 1.19766 -0.00002 0.00000 0.00011 0.00011 1.19777 D34 -2.42010 -0.00001 0.00000 -0.00011 -0.00011 -2.42021 D35 1.11028 0.00001 0.00000 0.00008 0.00008 1.11036 D36 -3.03910 0.00001 0.00000 0.00010 0.00010 -3.03900 D37 -0.99994 0.00001 0.00000 -0.00004 -0.00004 -0.99998 D38 -2.97071 0.00000 0.00000 0.00020 0.00020 -2.97051 D39 -0.83690 0.00000 0.00000 0.00022 0.00022 -0.83668 D40 1.20226 0.00000 0.00000 0.00008 0.00008 1.20234 D41 -0.82241 0.00000 0.00000 0.00026 0.00026 -0.82215 D42 1.31140 -0.00001 0.00000 0.00028 0.00028 1.31168 D43 -2.93262 -0.00001 0.00000 0.00014 0.00014 -2.93249 D44 -0.62386 0.00001 0.00000 -0.00031 -0.00031 -0.62417 D45 -2.82513 0.00001 0.00000 -0.00031 -0.00031 -2.82544 D46 1.40931 0.00001 0.00000 -0.00010 -0.00010 1.40921 D47 -2.72535 0.00000 0.00000 -0.00032 -0.00032 -2.72568 D48 1.35655 0.00000 0.00000 -0.00032 -0.00032 1.35624 D49 -0.69219 0.00000 0.00000 -0.00011 -0.00011 -0.69230 D50 1.39613 0.00000 0.00000 -0.00028 -0.00028 1.39585 D51 -0.80515 0.00000 0.00000 -0.00027 -0.00027 -0.80542 D52 -2.85389 0.00001 0.00000 -0.00007 -0.00007 -2.85396 D53 -0.32849 0.00000 0.00000 -0.00013 -0.00013 -0.32862 D54 -2.46065 0.00000 0.00000 -0.00010 -0.00010 -2.46075 D55 1.80542 0.00000 0.00000 -0.00004 -0.00004 1.80538 D56 -0.32673 0.00001 0.00000 -0.00002 -0.00002 -0.32675 D57 -2.42607 -0.00001 0.00000 -0.00011 -0.00011 -2.42618 D58 1.72495 0.00000 0.00000 -0.00008 -0.00008 1.72487 D59 -0.72322 0.00001 0.00000 0.00001 0.00001 -0.72321 D60 2.69706 0.00002 0.00000 -0.00006 -0.00006 2.69700 D61 1.15588 0.00004 0.00000 0.00018 0.00018 1.15606 D62 1.48096 -0.00001 0.00000 0.00013 0.00013 1.48109 D63 -1.38195 0.00000 0.00000 0.00006 0.00006 -1.38189 D64 -2.92313 0.00002 0.00000 0.00030 0.00030 -2.92282 D65 -2.74715 -0.00002 0.00000 -0.00005 -0.00005 -2.74720 D66 0.67313 -0.00001 0.00000 -0.00012 -0.00012 0.67301 D67 -0.86805 0.00001 0.00000 0.00012 0.00012 -0.86793 D68 -1.09003 -0.00002 0.00000 -0.00016 -0.00016 -1.09020 D69 0.83716 -0.00001 0.00000 -0.00006 -0.00006 0.83710 D70 3.01600 -0.00001 0.00000 -0.00017 -0.00017 3.01583 D71 2.71567 -0.00001 0.00000 -0.00001 -0.00001 2.71566 D72 0.77915 0.00000 0.00000 -0.00004 -0.00004 0.77911 D73 -1.35074 0.00000 0.00000 0.00042 0.00042 -1.35032 D74 -2.16973 -0.00001 0.00000 0.00019 0.00019 -2.16954 D75 1.95360 -0.00001 0.00000 0.00021 0.00021 1.95380 D76 -0.14432 -0.00001 0.00000 0.00013 0.00013 -0.14418 D77 1.55205 -0.00001 0.00000 -0.00011 -0.00011 1.55194 D78 -2.43554 0.00000 0.00000 -0.00005 -0.00005 -2.43559 D79 -0.41851 0.00000 0.00000 -0.00007 -0.00007 -0.41858 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.657304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4316 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.067 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5423 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5619 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1025 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5378 -DE/DX = -0.0001 ! ! R10 R(3,15) 1.5692 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1031 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1052 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5454 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1061 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5416 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1014 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4309 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0764 -DE/DX = 0.0 ! ! R21 R(16,23) 1.9309 -DE/DX = -0.0001 ! ! R22 R(17,20) 1.0947 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4775 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4128 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7855 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7908 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8101 -DE/DX = 0.0 ! ! A4 A(1,2,6) 114.2711 -DE/DX = 0.0 ! ! A5 A(1,2,9) 112.1206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 87.6475 -DE/DX = 0.0 ! ! A7 A(6,2,9) 111.3222 -DE/DX = 0.0 ! ! A8 A(6,2,16) 115.1147 -DE/DX = 0.0 ! ! A9 A(9,2,16) 114.5001 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5333 -DE/DX = 0.0 ! ! A11 A(4,3,12) 109.7892 -DE/DX = 0.0 ! ! A12 A(4,3,15) 102.3365 -DE/DX = 0.0 ! ! A13 A(7,3,12) 112.5392 -DE/DX = 0.0 ! ! A14 A(7,3,15) 111.2768 -DE/DX = 0.0 ! ! A15 A(12,3,15) 107.8049 -DE/DX = 0.0 ! ! A16 A(1,4,3) 111.6333 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.4143 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.4551 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1765 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.9535 -DE/DX = 0.0 ! ! A21 A(2,9,12) 110.3055 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5836 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7862 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9515 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.6891 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.4966 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.597 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.6554 -DE/DX = 0.0 ! ! A29 A(13,12,14) 106.3146 -DE/DX = 0.0 ! ! A30 A(3,15,16) 101.0054 -DE/DX = 0.0 ! ! A31 A(3,15,18) 116.0861 -DE/DX = 0.0 ! ! A32 A(3,15,22) 109.6574 -DE/DX = 0.0 ! ! A33 A(16,15,18) 115.8361 -DE/DX = 0.0 ! ! A34 A(16,15,22) 110.3729 -DE/DX = 0.0 ! ! A35 A(18,15,22) 103.952 -DE/DX = 0.0 ! ! A36 A(2,16,15) 112.7963 -DE/DX = 0.0 ! ! A37 A(2,16,19) 122.9509 -DE/DX = 0.0 ! ! A38 A(2,16,23) 109.842 -DE/DX = 0.0 ! ! A39 A(15,16,19) 122.1723 -DE/DX = 0.0 ! ! A40 A(15,16,23) 80.572 -DE/DX = 0.0 ! ! A41 A(19,16,23) 93.5829 -DE/DX = 0.0 ! ! A42 A(20,17,21) 115.2655 -DE/DX = 0.0 ! ! A43 A(20,17,22) 106.1889 -DE/DX = 0.0 ! ! A44 A(20,17,23) 110.5027 -DE/DX = 0.0 ! ! A45 A(21,17,22) 107.2584 -DE/DX = 0.0 ! ! A46 A(21,17,23) 113.8028 -DE/DX = 0.0 ! ! A47 A(22,17,23) 102.6751 -DE/DX = 0.0 ! ! A48 A(15,22,17) 109.1185 -DE/DX = 0.0 ! ! A49 A(16,23,17) 107.2844 -DE/DX = 0.0 ! ! A50 L(9,12,14,3,-1) 219.2861 -DE/DX = 0.0 ! ! A51 L(9,12,14,3,-2) 120.9066 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -170.0444 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 62.0875 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -53.4641 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.296 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -126.5721 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 117.8763 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -15.6078 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.739 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 173.2523 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 22.1211 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -163.7924 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 79.6116 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -41.1698 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.7891 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -49.8069 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -170.5883 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -65.9442 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) 177.4598 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 56.6785 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 90.9616 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -105.1486 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 3.0959 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) -153.2468 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) 10.643 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 118.8875 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -22.3321 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 141.5577 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -110.1978 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.8482 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -19.1307 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -45.6679 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 107.0495 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 68.621 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -138.6615 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 63.6142 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -174.1275 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -57.2924 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -170.2089 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.9506 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 68.8845 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -47.1204 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 75.1379 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -168.027 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -35.7443 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -161.8681 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 80.7475 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -156.1513 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 77.7248 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -39.6596 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 79.9923 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -46.1315 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) -163.5159 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -18.8212 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -140.9849 -DE/DX = 0.0 ! ! D55 D(10,9,12,3) 103.4431 -DE/DX = 0.0 ! ! D56 D(10,9,12,13) -18.7205 -DE/DX = 0.0 ! ! D57 D(11,9,12,3) -139.0037 -DE/DX = 0.0 ! ! D58 D(11,9,12,13) 98.8326 -DE/DX = 0.0 ! ! D59 D(3,15,16,2) -41.4373 -DE/DX = 0.0 ! ! D60 D(3,15,16,19) 154.5299 -DE/DX = 0.0 ! ! D61 D(3,15,16,23) 66.227 -DE/DX = 0.0 ! ! D62 D(18,15,16,2) 84.8529 -DE/DX = 0.0 ! ! D63 D(18,15,16,19) -79.1799 -DE/DX = 0.0 ! ! D64 D(18,15,16,23) -167.4828 -DE/DX = 0.0 ! ! D65 D(22,15,16,2) -157.3999 -DE/DX = 0.0 ! ! D66 D(22,15,16,19) 38.5673 -DE/DX = 0.0 ! ! D67 D(22,15,16,23) -49.7356 -DE/DX = 0.0 ! ! D68 D(3,15,22,17) -62.4543 -DE/DX = 0.0 ! ! D69 D(16,15,22,17) 47.9655 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 172.8043 -DE/DX = 0.0 ! ! D71 D(2,16,23,17) 155.5967 -DE/DX = 0.0 ! ! D72 D(15,16,23,17) 44.6419 -DE/DX = 0.0 ! ! D73 D(19,16,23,17) -77.3917 -DE/DX = 0.0 ! ! D74 D(20,17,22,15) -124.3163 -DE/DX = 0.0 ! ! D75 D(21,17,22,15) 111.9329 -DE/DX = 0.0 ! ! D76 D(23,17,22,15) -8.2688 -DE/DX = 0.0 ! ! D77 D(20,17,23,16) 88.9258 -DE/DX = 0.0 ! ! D78 D(21,17,23,16) -139.5459 -DE/DX = 0.0 ! ! D79 D(22,17,23,16) -23.9786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478392 0.954051 -0.284422 2 6 0 2.106661 1.259138 -1.705111 3 6 0 2.713769 -1.282989 -1.322555 4 6 0 3.010041 -0.361787 -0.096553 5 1 0 2.477707 1.707547 0.470994 6 1 0 1.860405 2.319993 -1.892418 7 1 0 2.988087 -2.334542 -1.136963 8 1 0 3.134556 -0.821384 0.875992 9 6 0 0.996651 0.324891 -2.228449 10 1 0 0.948210 0.371109 -3.329534 11 1 0 0.020232 0.682891 -1.854448 12 6 0 1.245403 -1.123601 -1.750753 13 1 0 0.994813 -1.844756 -2.547631 14 1 0 0.582410 -1.360400 -0.897680 15 6 0 3.611708 -0.649443 -2.442701 16 6 0 3.504554 0.848326 -2.093750 17 6 0 5.482248 -0.638772 -0.987866 18 1 0 3.356105 -0.920285 -3.479277 19 1 0 4.268662 1.556184 -2.365289 20 1 0 6.395214 -0.075751 -1.206740 21 1 0 5.618783 -1.523226 -0.361132 22 8 0 4.961001 -1.101028 -2.290819 23 8 0 4.462456 0.228371 -0.535999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499873 0.000000 3 C 2.477391 2.641465 0.000000 4 C 1.431563 2.455800 1.561881 0.000000 5 H 1.066964 2.252594 3.495118 2.210799 0.000000 6 H 2.198490 1.105052 3.746259 3.426184 2.518306 7 H 3.435325 3.743560 1.102479 2.230404 4.380011 8 H 2.220198 3.470913 2.285553 1.082856 2.644044 9 C 2.524012 1.542343 2.520796 3.011685 3.375242 10 H 3.457454 2.183885 3.143438 3.903902 4.309228 11 H 2.929345 2.169689 3.376794 3.622224 3.535079 12 C 2.826132 2.534027 1.537809 2.535880 3.803963 13 H 3.893128 3.402970 2.184309 3.502589 4.891823 14 H 3.054099 3.136442 2.174674 2.744527 3.857165 15 C 2.917835 2.540056 1.569204 2.439090 3.915479 16 C 2.082751 1.507949 2.400539 2.386989 2.893197 17 C 3.472040 3.938412 2.862081 2.642530 4.081758 18 H 3.806654 3.075493 2.279386 3.445940 4.825114 19 H 2.810273 2.279982 3.400866 3.226438 3.357816 20 H 4.153631 4.519069 3.876064 3.574035 4.619719 21 H 4.000605 4.677909 3.069390 2.867835 4.582214 22 O 3.796356 3.749759 2.453710 3.027792 4.656442 23 O 2.127536 2.824726 2.441472 1.628161 2.672307 6 7 8 9 10 6 H 0.000000 7 H 4.848410 0.000000 8 H 4.376735 2.522517 0.000000 9 C 2.199868 3.497105 3.939814 0.000000 10 H 2.587577 4.035966 4.887597 1.103119 0.000000 11 H 2.463288 4.292767 4.406491 1.105186 1.770376 12 C 3.500948 2.209087 3.249619 1.545380 2.194318 13 H 4.303916 2.490586 4.164972 2.193000 2.350235 14 H 4.020954 2.606433 3.154347 2.186950 3.007632 15 C 3.491049 2.221129 3.357225 2.798884 2.987009 16 C 2.215753 3.363456 3.426981 2.565483 2.879200 17 C 4.763428 3.019719 3.003160 4.752712 5.201996 18 H 3.905720 2.760796 4.362022 2.946533 2.736436 19 H 2.570352 4.276261 4.176713 3.498694 3.655075 20 H 5.174382 4.088462 3.940258 5.508982 5.863087 21 H 5.589327 2.860194 2.862593 5.316626 5.849288 22 O 4.634200 2.597177 3.666441 4.213455 4.398705 23 O 3.603529 3.017192 2.204319 3.858174 4.491563 11 12 13 14 15 11 H 0.000000 12 C 2.185225 0.000000 13 H 2.796303 1.103574 0.000000 14 H 2.325185 1.106060 1.768337 0.000000 15 C 3.875546 2.510581 2.878876 3.474076 0.000000 16 C 3.496446 3.018262 3.709111 3.853308 1.541610 17 C 5.686068 4.332194 4.901463 4.953513 2.369721 18 H 4.042066 2.735726 2.701540 3.814674 1.101444 19 H 4.367237 4.086440 4.724165 4.924307 2.302688 20 H 6.452555 5.283416 5.838810 5.961085 3.099133 21 H 6.200058 4.606213 5.124965 5.067490 3.020724 22 O 5.271052 3.754710 4.043480 4.602192 1.430940 23 O 4.655991 3.694981 4.513211 4.208298 2.264915 16 17 18 19 20 16 C 0.000000 17 C 2.710298 0.000000 18 H 2.251601 3.287379 0.000000 19 H 1.076410 2.861454 2.864722 0.000000 20 H 3.161743 1.094717 3.887652 2.920218 0.000000 21 H 3.618866 1.092564 3.899497 3.914363 1.847453 22 O 2.441323 1.477520 2.005191 2.746936 2.069635 23 O 1.930935 1.412832 3.347582 2.268688 2.068317 21 22 23 21 H 0.000000 22 O 2.081975 0.000000 23 O 2.106125 2.257264 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746709 -1.511252 0.438502 2 6 0 1.336055 -0.885779 -0.790756 3 6 0 0.196059 0.874633 0.815077 4 6 0 -0.053716 -0.614197 1.215667 5 1 0 0.807976 -2.560946 0.619610 6 1 0 1.808136 -1.604794 -1.484511 7 1 0 -0.301281 1.584588 1.496308 8 1 0 -0.380443 -0.828945 2.225474 9 6 0 2.292391 0.275338 -0.450093 10 1 0 2.478217 0.890705 -1.346566 11 1 0 3.269508 -0.141901 -0.145810 12 6 0 1.706831 1.134563 0.693171 13 1 0 1.901358 2.205946 0.513805 14 1 0 2.204633 0.884090 1.648590 15 6 0 -0.420242 0.941874 -0.626469 16 6 0 -0.059929 -0.456530 -1.166101 17 6 0 -2.409380 -0.096066 0.136151 18 1 0 -0.103318 1.793109 -1.249475 19 1 0 -0.631089 -0.935999 -1.942337 20 1 0 -3.160310 -0.503982 -0.548038 21 1 0 -2.791398 0.232819 1.105477 22 8 0 -1.840606 1.090268 -0.536290 23 8 0 -1.298226 -0.964043 0.225862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043589 1.2050920 1.0867384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16384 -1.09397 -1.02808 -0.97350 -0.96097 Alpha occ. eigenvalues -- -0.91868 -0.86666 -0.79215 -0.76524 -0.73944 Alpha occ. eigenvalues -- -0.67776 -0.64620 -0.62992 -0.61416 -0.57611 Alpha occ. eigenvalues -- -0.56465 -0.54610 -0.51333 -0.50646 -0.49640 Alpha occ. eigenvalues -- -0.49219 -0.47992 -0.46511 -0.45311 -0.44384 Alpha occ. eigenvalues -- -0.42509 -0.40787 -0.40108 -0.36228 -0.28866 Alpha virt. eigenvalues -- 0.00372 0.05817 0.08029 0.11358 0.11888 Alpha virt. eigenvalues -- 0.12696 0.13345 0.13738 0.14345 0.14501 Alpha virt. eigenvalues -- 0.15043 0.16194 0.17366 0.19139 0.19524 Alpha virt. eigenvalues -- 0.19831 0.20110 0.20225 0.20558 0.20977 Alpha virt. eigenvalues -- 0.21505 0.21787 0.21992 0.22746 0.22987 Alpha virt. eigenvalues -- 0.25539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.442865 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204050 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.812151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256105 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857484 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.856694 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.904303 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.856100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849086 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851467 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871892 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.882579 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.512004 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483445 Mulliken charges: 1 1 C -0.442865 2 C -0.076462 3 C -0.204050 4 C 0.187849 5 H 0.166763 6 H 0.141383 7 H 0.149788 8 H 0.123209 9 C -0.268849 10 H 0.128686 11 H 0.143419 12 C -0.256105 13 H 0.132288 14 H 0.142516 15 C 0.143306 16 C 0.095697 17 C 0.143900 18 H 0.150914 19 H 0.148533 20 H 0.128108 21 H 0.117421 22 O -0.512004 23 O -0.483445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.276102 2 C 0.064922 3 C -0.054262 4 C 0.311057 9 C 0.003256 12 C 0.018698 15 C 0.294220 16 C 0.244230 17 C 0.389429 22 O -0.512004 23 O -0.483445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4169 Y= 0.4765 Z= -0.1573 Tot= 1.5031 N-N= 3.927553592547D+02 E-N=-7.092729483068D+02 KE=-3.766363300032D+01 1|1| IMPERIAL COLLEGE-CHWS-115|FTS|RPM6|ZDO|C9H12O2|SJ1815|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.4783924798,0.9540507941,-0.28 44223016|C,2.1066611175,1.2591381747,-1.7051114538|C,2.7137691256,-1.2 829887468,-1.3225552184|C,3.0100411249,-0.3617866971,-0.0965526078|H,2 .4777074019,1.7075471496,0.4709941976|H,1.8604053843,2.3199934541,-1.8 924175389|H,2.9880870467,-2.3345423517,-1.1369627877|H,3.13455643,-0.8 213838867,0.8759921997|C,0.9966512245,0.3248912242,-2.228448642|H,0.94 82099985,0.3711094326,-3.32953413|H,0.0202316957,0.6828907377,-1.85444 75465|C,1.2454034317,-1.1236007142,-1.7507531916|H,0.9948125096,-1.844 7560769,-2.5476307113|H,0.5824095928,-1.3604001159,-0.897679631|C,3.61 1708258,-0.6494428734,-2.4427008364|C,3.5045539024,0.848326285,-2.0937 501992|C,5.4822475435,-0.6387718371,-0.9878658034|H,3.3561054457,-0.92 02849825,-3.4792769897|H,4.2686618943,1.5561844548,-2.3652889313|H,6.3 952139231,-0.0757508487,-1.2067402549|H,5.6187831969,-1.5232255926,-0. 3611318324|O,4.9610008008,-1.1010282668,-2.2908187487|O,4.4624561517,0 .2283714234,-0.5359990406||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00 56849|RMSD=9.309e-009|RMSF=2.596e-005|Dipole=-0.5467011,-0.0052245,-0. 2253794|PG=C01 [X(C9H12O2)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:00:19 2017. 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 2 TS comp\TS3Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4783924798,0.9540507941,-0.2844223016 C,0,2.1066611175,1.2591381747,-1.7051114538 C,0,2.7137691256,-1.2829887468,-1.3225552184 C,0,3.0100411249,-0.3617866971,-0.0965526078 H,0,2.4777074019,1.7075471496,0.4709941976 H,0,1.8604053843,2.3199934541,-1.8924175389 H,0,2.9880870467,-2.3345423517,-1.1369627877 H,0,3.13455643,-0.8213838867,0.8759921997 C,0,0.9966512245,0.3248912242,-2.228448642 H,0,0.9482099985,0.3711094326,-3.32953413 H,0,0.0202316957,0.6828907377,-1.8544475465 C,0,1.2454034317,-1.1236007142,-1.7507531916 H,0,0.9948125096,-1.8447560769,-2.5476307113 H,0,0.5824095928,-1.3604001159,-0.897679631 C,0,3.611708258,-0.6494428734,-2.4427008364 C,0,3.5045539024,0.848326285,-2.0937501992 C,0,5.4822475435,-0.6387718371,-0.9878658034 H,0,3.3561054457,-0.9202849825,-3.4792769897 H,0,4.2686618943,1.5561844548,-2.3652889313 H,0,6.3952139231,-0.0757508487,-1.2067402549 H,0,5.6187831969,-1.5232255926,-0.3611318324 O,0,4.9610008008,-1.1010282668,-2.2908187487 O,0,4.4624561517,0.2283714234,-0.5359990406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4316 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.067 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5423 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5079 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5619 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1025 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5378 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5692 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1031 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1052 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5454 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1061 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5416 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1014 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4309 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0764 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.9309 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0947 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4775 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4128 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.7855 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7908 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8101 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 114.2711 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 112.1206 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 87.6475 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 111.3222 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 115.1147 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 114.5001 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.5333 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 109.7892 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 102.3365 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 112.5392 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 111.2768 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 107.8049 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 111.6333 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.4143 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.4551 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.1765 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.9535 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 110.3055 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5836 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.7862 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9515 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.6891 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 110.4966 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.597 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.6554 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 106.3146 calculate D2E/DX2 analytically ! ! A30 A(3,15,16) 101.0054 calculate D2E/DX2 analytically ! ! A31 A(3,15,18) 116.0861 calculate D2E/DX2 analytically ! ! A32 A(3,15,22) 109.6574 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 115.8361 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 110.3729 calculate D2E/DX2 analytically ! ! A35 A(18,15,22) 103.952 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 112.7963 calculate D2E/DX2 analytically ! ! A37 A(2,16,19) 122.9509 calculate D2E/DX2 analytically ! ! A38 A(2,16,23) 109.842 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 122.1723 calculate D2E/DX2 analytically ! ! A40 A(15,16,23) 80.572 calculate D2E/DX2 analytically ! ! A41 A(19,16,23) 93.5829 calculate D2E/DX2 analytically ! ! A42 A(20,17,21) 115.2655 calculate D2E/DX2 analytically ! ! A43 A(20,17,22) 106.1889 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 110.5027 calculate D2E/DX2 analytically ! ! A45 A(21,17,22) 107.2584 calculate D2E/DX2 analytically ! ! A46 A(21,17,23) 113.8028 calculate D2E/DX2 analytically ! ! A47 A(22,17,23) 102.6751 calculate D2E/DX2 analytically ! ! A48 A(15,22,17) 109.1185 calculate D2E/DX2 analytically ! ! A49 A(16,23,17) 107.2844 calculate D2E/DX2 analytically ! ! A50 L(9,12,14,3,-1) 219.2861 calculate D2E/DX2 analytically ! ! A51 L(9,12,14,3,-2) 120.9066 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -170.0444 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 62.0875 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -53.4641 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.296 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -126.5721 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 117.8763 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -15.6078 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -166.739 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 173.2523 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 22.1211 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -163.7924 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 79.6116 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -41.1698 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 66.7891 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -49.8069 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -170.5883 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -65.9442 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) 177.4598 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 56.6785 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 90.9616 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -105.1486 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 3.0959 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) -153.2468 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) 10.643 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 118.8875 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -22.3321 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 141.5577 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -110.1978 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.8482 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -19.1307 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -45.6679 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 107.0495 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 68.621 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -138.6615 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 63.6142 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -174.1275 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -57.2924 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -170.2089 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -47.9506 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 68.8845 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -47.1204 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 75.1379 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) -168.027 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -35.7443 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -161.8681 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 80.7475 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -156.1513 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 77.7248 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -39.6596 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 79.9923 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -46.1315 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) -163.5159 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -18.8212 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -140.9849 calculate D2E/DX2 analytically ! ! D55 D(10,9,12,3) 103.4431 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,13) -18.7205 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,3) -139.0037 calculate D2E/DX2 analytically ! ! D58 D(11,9,12,13) 98.8326 calculate D2E/DX2 analytically ! ! D59 D(3,15,16,2) -41.4373 calculate D2E/DX2 analytically ! ! D60 D(3,15,16,19) 154.5299 calculate D2E/DX2 analytically ! ! D61 D(3,15,16,23) 66.227 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,2) 84.8529 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,19) -79.1799 calculate D2E/DX2 analytically ! ! D64 D(18,15,16,23) -167.4828 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,2) -157.3999 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,19) 38.5673 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,23) -49.7356 calculate D2E/DX2 analytically ! ! D68 D(3,15,22,17) -62.4543 calculate D2E/DX2 analytically ! ! D69 D(16,15,22,17) 47.9655 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,17) 172.8043 calculate D2E/DX2 analytically ! ! D71 D(2,16,23,17) 155.5967 calculate D2E/DX2 analytically ! ! D72 D(15,16,23,17) 44.6419 calculate D2E/DX2 analytically ! ! D73 D(19,16,23,17) -77.3917 calculate D2E/DX2 analytically ! ! D74 D(20,17,22,15) -124.3163 calculate D2E/DX2 analytically ! ! D75 D(21,17,22,15) 111.9329 calculate D2E/DX2 analytically ! ! D76 D(23,17,22,15) -8.2688 calculate D2E/DX2 analytically ! ! D77 D(20,17,23,16) 88.9258 calculate D2E/DX2 analytically ! ! D78 D(21,17,23,16) -139.5459 calculate D2E/DX2 analytically ! ! D79 D(22,17,23,16) -23.9786 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 2.478392 0.954051 -0.284422 2 6 0 2.106661 1.259138 -1.705111 3 6 0 2.713769 -1.282989 -1.322555 4 6 0 3.010041 -0.361787 -0.096553 5 1 0 2.477707 1.707547 0.470994 6 1 0 1.860405 2.319993 -1.892418 7 1 0 2.988087 -2.334542 -1.136963 8 1 0 3.134556 -0.821384 0.875992 9 6 0 0.996651 0.324891 -2.228449 10 1 0 0.948210 0.371109 -3.329534 11 1 0 0.020232 0.682891 -1.854448 12 6 0 1.245403 -1.123601 -1.750753 13 1 0 0.994813 -1.844756 -2.547631 14 1 0 0.582410 -1.360400 -0.897680 15 6 0 3.611708 -0.649443 -2.442701 16 6 0 3.504554 0.848326 -2.093750 17 6 0 5.482248 -0.638772 -0.987866 18 1 0 3.356105 -0.920285 -3.479277 19 1 0 4.268662 1.556184 -2.365289 20 1 0 6.395214 -0.075751 -1.206740 21 1 0 5.618783 -1.523226 -0.361132 22 8 0 4.961001 -1.101028 -2.290819 23 8 0 4.462456 0.228371 -0.535999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499873 0.000000 3 C 2.477391 2.641465 0.000000 4 C 1.431563 2.455800 1.561881 0.000000 5 H 1.066964 2.252594 3.495118 2.210799 0.000000 6 H 2.198490 1.105052 3.746259 3.426184 2.518306 7 H 3.435325 3.743560 1.102479 2.230404 4.380011 8 H 2.220198 3.470913 2.285553 1.082856 2.644044 9 C 2.524012 1.542343 2.520796 3.011685 3.375242 10 H 3.457454 2.183885 3.143438 3.903902 4.309228 11 H 2.929345 2.169689 3.376794 3.622224 3.535079 12 C 2.826132 2.534027 1.537809 2.535880 3.803963 13 H 3.893128 3.402970 2.184309 3.502589 4.891823 14 H 3.054099 3.136442 2.174674 2.744527 3.857165 15 C 2.917835 2.540056 1.569204 2.439090 3.915479 16 C 2.082751 1.507949 2.400539 2.386989 2.893197 17 C 3.472040 3.938412 2.862081 2.642530 4.081758 18 H 3.806654 3.075493 2.279386 3.445940 4.825114 19 H 2.810273 2.279982 3.400866 3.226438 3.357816 20 H 4.153631 4.519069 3.876064 3.574035 4.619719 21 H 4.000605 4.677909 3.069390 2.867835 4.582214 22 O 3.796356 3.749759 2.453710 3.027792 4.656442 23 O 2.127536 2.824726 2.441472 1.628161 2.672307 6 7 8 9 10 6 H 0.000000 7 H 4.848410 0.000000 8 H 4.376735 2.522517 0.000000 9 C 2.199868 3.497105 3.939814 0.000000 10 H 2.587577 4.035966 4.887597 1.103119 0.000000 11 H 2.463288 4.292767 4.406491 1.105186 1.770376 12 C 3.500948 2.209087 3.249619 1.545380 2.194318 13 H 4.303916 2.490586 4.164972 2.193000 2.350235 14 H 4.020954 2.606433 3.154347 2.186950 3.007632 15 C 3.491049 2.221129 3.357225 2.798884 2.987009 16 C 2.215753 3.363456 3.426981 2.565483 2.879200 17 C 4.763428 3.019719 3.003160 4.752712 5.201996 18 H 3.905720 2.760796 4.362022 2.946533 2.736436 19 H 2.570352 4.276261 4.176713 3.498694 3.655075 20 H 5.174382 4.088462 3.940258 5.508982 5.863087 21 H 5.589327 2.860194 2.862593 5.316626 5.849288 22 O 4.634200 2.597177 3.666441 4.213455 4.398705 23 O 3.603529 3.017192 2.204319 3.858174 4.491563 11 12 13 14 15 11 H 0.000000 12 C 2.185225 0.000000 13 H 2.796303 1.103574 0.000000 14 H 2.325185 1.106060 1.768337 0.000000 15 C 3.875546 2.510581 2.878876 3.474076 0.000000 16 C 3.496446 3.018262 3.709111 3.853308 1.541610 17 C 5.686068 4.332194 4.901463 4.953513 2.369721 18 H 4.042066 2.735726 2.701540 3.814674 1.101444 19 H 4.367237 4.086440 4.724165 4.924307 2.302688 20 H 6.452555 5.283416 5.838810 5.961085 3.099133 21 H 6.200058 4.606213 5.124965 5.067490 3.020724 22 O 5.271052 3.754710 4.043480 4.602192 1.430940 23 O 4.655991 3.694981 4.513211 4.208298 2.264915 16 17 18 19 20 16 C 0.000000 17 C 2.710298 0.000000 18 H 2.251601 3.287379 0.000000 19 H 1.076410 2.861454 2.864722 0.000000 20 H 3.161743 1.094717 3.887652 2.920218 0.000000 21 H 3.618866 1.092564 3.899497 3.914363 1.847453 22 O 2.441323 1.477520 2.005191 2.746936 2.069635 23 O 1.930935 1.412832 3.347582 2.268688 2.068317 21 22 23 21 H 0.000000 22 O 2.081975 0.000000 23 O 2.106125 2.257264 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746709 -1.511252 0.438502 2 6 0 1.336055 -0.885779 -0.790756 3 6 0 0.196059 0.874633 0.815077 4 6 0 -0.053716 -0.614197 1.215667 5 1 0 0.807976 -2.560946 0.619610 6 1 0 1.808136 -1.604794 -1.484511 7 1 0 -0.301281 1.584588 1.496308 8 1 0 -0.380443 -0.828945 2.225474 9 6 0 2.292391 0.275338 -0.450093 10 1 0 2.478217 0.890705 -1.346566 11 1 0 3.269508 -0.141901 -0.145810 12 6 0 1.706831 1.134563 0.693171 13 1 0 1.901358 2.205946 0.513805 14 1 0 2.204633 0.884090 1.648590 15 6 0 -0.420242 0.941874 -0.626469 16 6 0 -0.059929 -0.456530 -1.166101 17 6 0 -2.409380 -0.096066 0.136151 18 1 0 -0.103318 1.793109 -1.249475 19 1 0 -0.631089 -0.935999 -1.942337 20 1 0 -3.160310 -0.503982 -0.548038 21 1 0 -2.791398 0.232819 1.105477 22 8 0 -1.840606 1.090268 -0.536290 23 8 0 -1.298226 -0.964043 0.225862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043589 1.2050920 1.0867384 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7553592547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TS3Endo.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=911121. 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) = -0.568490604627E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=2.86D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.40D-03 Max=1.68D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.72D-03 Max=1.55D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.53D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.09D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=2.33D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.68D-07 Max=2.53D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=6.31D-08 Max=4.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=6.11D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16384 -1.09397 -1.02808 -0.97350 -0.96097 Alpha occ. eigenvalues -- -0.91868 -0.86666 -0.79215 -0.76524 -0.73944 Alpha occ. eigenvalues -- -0.67776 -0.64620 -0.62992 -0.61416 -0.57611 Alpha occ. eigenvalues -- -0.56465 -0.54610 -0.51333 -0.50646 -0.49640 Alpha occ. eigenvalues -- -0.49219 -0.47992 -0.46511 -0.45311 -0.44384 Alpha occ. eigenvalues -- -0.42509 -0.40787 -0.40108 -0.36228 -0.28866 Alpha virt. eigenvalues -- 0.00372 0.05817 0.08029 0.11358 0.11888 Alpha virt. eigenvalues -- 0.12696 0.13345 0.13738 0.14345 0.14501 Alpha virt. eigenvalues -- 0.15043 0.16194 0.17366 0.19139 0.19524 Alpha virt. eigenvalues -- 0.19831 0.20110 0.20225 0.20558 0.20977 Alpha virt. eigenvalues -- 0.21505 0.21787 0.21992 0.22746 0.22987 Alpha virt. eigenvalues -- 0.25539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.442864 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.812151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256105 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857484 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.856694 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.904303 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.856100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849086 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851467 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871892 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.882579 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.512004 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483446 Mulliken charges: 1 1 C -0.442864 2 C -0.076462 3 C -0.204049 4 C 0.187849 5 H 0.166763 6 H 0.141383 7 H 0.149788 8 H 0.123209 9 C -0.268849 10 H 0.128686 11 H 0.143419 12 C -0.256105 13 H 0.132288 14 H 0.142516 15 C 0.143306 16 C 0.095697 17 C 0.143900 18 H 0.150914 19 H 0.148533 20 H 0.128108 21 H 0.117421 22 O -0.512004 23 O -0.483446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.276102 2 C 0.064922 3 C -0.054261 4 C 0.311057 9 C 0.003256 12 C 0.018698 15 C 0.294220 16 C 0.244230 17 C 0.389429 22 O -0.512004 23 O -0.483446 APT charges: 1 1 C -0.828811 2 C -0.008735 3 C -0.224502 4 C 0.413494 5 H 0.194475 6 H 0.129431 7 H 0.131643 8 H 0.110521 9 C -0.266216 10 H 0.115790 11 H 0.142243 12 C -0.234674 13 H 0.125220 14 H 0.132766 15 C 0.273273 16 C 0.251384 17 C 0.439253 18 H 0.128230 19 H 0.118435 20 H 0.076371 21 H 0.068757 22 O -0.619010 23 O -0.669363 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.634336 2 C 0.120696 3 C -0.092859 4 C 0.524015 9 C -0.008183 12 C 0.023313 15 C 0.401503 16 C 0.369820 17 C 0.584381 22 O -0.619010 23 O -0.669363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4169 Y= 0.4765 Z= -0.1573 Tot= 1.5031 N-N= 3.927553592547D+02 E-N=-7.092729483167D+02 KE=-3.766363299827D+01 Exact polarizability: 93.319 -11.109 72.490 2.124 -9.525 72.109 Approx polarizability: 73.544 -10.319 55.353 1.114 -8.594 57.216 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 --- -534.2619 -3.2169 -0.5403 -0.4820 0.0297 1.9270 Low frequencies --- 2.3121 200.7625 234.6975 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.2091235 13.1196620 12.4797924 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 -- -534.2619 200.7625 234.6975 Red. masses -- 6.5165 1.8597 2.5682 Frc consts -- 1.0959 0.0442 0.0833 IR Inten -- 37.9324 1.0601 11.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.27 0.03 0.02 0.04 0.06 -0.05 0.00 2 6 0.19 0.05 -0.08 0.01 0.00 0.02 -0.02 0.01 -0.01 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.02 -0.06 -0.05 -0.01 4 6 -0.23 0.03 -0.10 -0.02 0.00 0.02 0.02 -0.08 -0.03 5 1 -0.33 0.02 -0.34 0.07 0.03 0.07 0.16 -0.04 0.01 6 1 0.26 0.02 0.00 0.03 -0.02 0.06 0.01 0.05 -0.04 7 1 -0.01 0.04 -0.04 -0.01 0.01 -0.02 -0.12 -0.10 0.00 8 1 0.10 -0.02 0.01 -0.03 0.00 0.02 0.03 -0.10 -0.03 9 6 0.08 0.05 0.02 -0.09 0.12 -0.13 -0.03 0.01 0.07 10 1 0.08 0.09 0.04 -0.45 0.24 -0.12 0.04 0.01 0.09 11 1 0.10 0.10 0.05 0.07 0.29 -0.43 -0.06 -0.01 0.13 12 6 -0.01 -0.01 0.02 0.02 -0.10 0.09 -0.08 0.02 0.04 13 1 -0.02 0.00 0.04 0.13 -0.08 0.38 -0.11 0.02 0.02 14 1 -0.03 -0.02 0.03 -0.01 -0.41 0.03 -0.09 0.05 0.06 15 6 0.02 -0.08 -0.03 0.04 -0.03 -0.01 0.00 0.00 -0.05 16 6 0.28 -0.04 -0.08 -0.01 -0.05 0.02 -0.01 0.01 -0.04 17 6 -0.02 0.04 0.13 0.01 0.04 -0.02 0.08 0.14 0.20 18 1 0.02 -0.08 -0.05 0.08 -0.05 -0.01 0.04 0.01 -0.01 19 1 0.08 -0.18 0.17 -0.02 -0.07 0.04 -0.01 0.00 -0.04 20 1 0.07 -0.11 0.10 0.01 0.03 -0.01 -0.22 0.16 0.52 21 1 -0.15 0.26 0.00 0.02 0.08 -0.03 0.47 0.28 0.31 22 8 0.03 -0.05 -0.01 0.04 0.00 -0.06 -0.01 -0.03 -0.16 23 8 -0.16 -0.03 0.31 -0.01 0.00 0.02 0.02 0.01 -0.03 4 5 6 A A A Frequencies -- 289.6188 329.0948 368.6663 Red. masses -- 3.0439 4.9807 3.1966 Frc consts -- 0.1504 0.3178 0.2560 IR Inten -- 2.0770 7.1265 5.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.03 -0.02 -0.01 -0.07 0.03 0.00 -0.10 2 6 0.03 -0.01 0.02 -0.06 0.04 -0.08 -0.04 0.06 -0.11 3 6 -0.01 -0.11 0.08 0.04 -0.02 0.16 -0.01 0.03 -0.09 4 6 0.06 -0.12 0.04 0.15 -0.03 0.11 0.17 0.03 0.00 5 1 -0.01 -0.10 -0.10 -0.10 -0.04 -0.20 0.07 0.01 -0.10 6 1 0.09 0.03 0.02 -0.14 0.07 -0.17 0.00 0.17 -0.19 7 1 -0.08 -0.18 0.11 0.12 -0.06 0.25 -0.15 0.03 -0.18 8 1 0.02 -0.19 0.01 0.25 -0.11 0.12 0.29 0.04 0.04 9 6 -0.06 0.09 -0.03 0.00 -0.04 -0.03 -0.03 0.01 0.13 10 1 -0.12 0.03 -0.09 0.09 -0.03 0.00 0.16 0.07 0.22 11 1 -0.03 0.19 -0.02 -0.04 -0.14 -0.01 -0.12 -0.15 0.23 12 6 -0.08 0.16 -0.09 0.05 -0.02 -0.01 -0.02 -0.01 0.14 13 1 -0.35 0.18 -0.32 0.02 -0.02 -0.07 0.10 -0.01 0.26 14 1 0.10 0.46 -0.12 0.14 0.03 -0.04 -0.15 -0.12 0.18 15 6 0.06 -0.08 0.05 -0.01 0.08 0.16 -0.01 -0.07 -0.12 16 6 -0.01 -0.11 0.07 -0.05 0.11 0.08 -0.16 -0.16 0.03 17 6 -0.01 0.09 -0.08 -0.04 -0.03 -0.11 0.01 0.01 -0.05 18 1 0.19 -0.12 0.05 0.06 0.14 0.28 0.05 -0.18 -0.22 19 1 -0.01 -0.12 0.07 -0.16 0.19 0.11 -0.17 -0.27 0.11 20 1 0.03 0.17 -0.17 0.07 -0.22 -0.12 0.13 -0.04 -0.15 21 1 -0.08 0.09 -0.10 -0.18 0.16 -0.23 -0.14 0.00 -0.11 22 8 0.11 0.09 0.02 -0.05 -0.13 -0.32 0.02 0.06 0.03 23 8 -0.09 0.00 0.01 0.00 0.07 0.16 0.03 0.04 0.09 7 8 9 A A A Frequencies -- 422.9865 447.0360 501.3176 Red. masses -- 3.9569 3.4950 5.3730 Frc consts -- 0.4171 0.4115 0.7956 IR Inten -- 8.9180 31.7621 3.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.09 -0.17 -0.01 -0.09 -0.04 0.18 0.00 2 6 0.05 0.09 -0.03 0.07 0.04 0.04 -0.16 0.08 -0.13 3 6 0.02 -0.06 -0.03 0.11 0.05 0.01 0.03 0.09 0.09 4 6 0.05 -0.04 -0.02 0.09 0.06 0.03 -0.11 0.11 0.00 5 1 0.58 0.16 0.21 -0.48 -0.07 -0.27 0.08 0.20 0.08 6 1 -0.01 0.07 -0.06 0.11 0.08 0.04 -0.16 0.05 -0.10 7 1 0.08 -0.05 0.01 0.14 0.08 0.00 0.04 0.16 0.02 8 1 -0.07 -0.08 -0.07 -0.07 0.05 -0.04 -0.18 0.08 -0.03 9 6 0.17 -0.01 -0.02 0.07 0.06 0.02 -0.09 -0.01 0.01 10 1 0.35 0.00 0.04 -0.03 0.07 0.00 0.16 -0.01 0.08 11 1 0.08 -0.13 0.09 0.12 0.10 -0.08 -0.22 -0.26 0.12 12 6 0.06 -0.07 -0.02 0.14 0.06 0.04 0.04 0.07 0.04 13 1 0.06 -0.06 0.05 0.16 0.06 0.07 0.03 0.06 -0.06 14 1 0.01 -0.13 -0.01 0.12 0.03 0.04 0.12 0.15 0.01 15 6 -0.06 -0.04 0.02 -0.03 -0.06 0.04 0.17 -0.01 0.06 16 6 -0.01 -0.01 0.04 -0.05 -0.13 0.14 -0.13 -0.02 -0.05 17 6 -0.14 0.06 -0.02 -0.09 -0.01 0.06 0.10 -0.06 0.01 18 1 -0.04 -0.05 0.01 -0.07 -0.12 -0.06 0.26 -0.05 0.04 19 1 -0.02 -0.13 0.12 0.10 -0.09 0.01 -0.27 0.11 -0.03 20 1 -0.23 0.19 -0.01 -0.34 0.16 0.25 -0.08 0.20 0.06 21 1 -0.08 0.09 0.00 0.22 -0.04 0.20 0.28 0.02 0.06 22 8 -0.06 0.03 -0.01 -0.05 -0.08 -0.03 0.23 -0.11 -0.01 23 8 -0.26 -0.06 -0.02 -0.06 0.01 -0.18 -0.10 -0.25 -0.03 10 11 12 A A A Frequencies -- 535.5513 592.0044 622.3125 Red. masses -- 5.4649 5.1250 6.0334 Frc consts -- 0.9235 1.0583 1.3767 IR Inten -- 45.9426 39.7426 15.6264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.07 0.02 0.18 -0.02 -0.05 0.16 0.06 2 6 -0.08 -0.08 0.08 0.12 -0.14 -0.14 -0.08 0.12 -0.03 3 6 0.11 0.00 -0.11 -0.19 0.07 0.12 0.08 -0.19 0.08 4 6 0.26 0.01 -0.01 0.24 0.14 0.16 -0.09 -0.04 0.21 5 1 -0.22 -0.17 -0.01 -0.34 0.12 -0.10 0.12 0.16 0.00 6 1 0.02 -0.06 0.12 0.12 -0.26 0.00 0.05 0.01 0.16 7 1 -0.05 -0.05 -0.15 -0.24 0.12 0.03 0.05 -0.06 -0.08 8 1 0.24 0.15 0.01 0.22 -0.03 0.11 -0.20 -0.13 0.15 9 6 -0.13 0.03 0.09 -0.05 -0.10 -0.04 0.04 0.05 -0.01 10 1 -0.37 0.03 0.02 0.00 -0.05 0.00 0.21 0.08 0.06 11 1 -0.04 0.11 -0.11 -0.04 0.03 0.10 -0.05 -0.15 0.02 12 6 0.08 0.12 0.11 -0.21 -0.12 -0.04 0.07 -0.01 0.03 13 1 0.14 0.11 0.11 -0.11 -0.14 -0.02 -0.18 0.03 -0.06 14 1 0.05 0.13 0.13 -0.21 -0.19 -0.05 0.22 0.16 -0.01 15 6 0.03 0.01 -0.08 0.01 -0.05 0.06 0.03 -0.24 -0.03 16 6 0.09 0.18 -0.27 0.15 -0.01 -0.05 -0.02 -0.06 -0.33 17 6 -0.10 -0.05 0.02 -0.03 -0.01 0.01 -0.11 0.00 0.04 18 1 -0.10 0.13 0.00 0.05 -0.02 0.11 0.01 -0.11 0.13 19 1 0.04 0.19 -0.24 0.13 0.08 -0.10 0.06 -0.07 -0.37 20 1 -0.13 0.09 -0.04 -0.18 0.21 0.06 -0.04 -0.12 0.04 21 1 -0.14 0.06 -0.03 0.12 -0.04 0.09 -0.18 -0.01 0.01 22 8 0.04 -0.06 0.03 0.04 0.01 0.04 0.01 -0.08 0.03 23 8 -0.22 -0.04 0.05 -0.05 0.04 -0.10 0.09 0.24 -0.03 13 14 15 A A A Frequencies -- 644.8594 754.8365 784.2236 Red. masses -- 3.5961 3.9689 1.6024 Frc consts -- 0.8811 1.3324 0.5806 IR Inten -- 6.5876 5.5877 18.8902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.05 -0.01 -0.10 0.01 -0.10 0.03 -0.07 2 6 -0.04 0.16 0.11 -0.02 0.04 0.03 0.01 0.01 0.00 3 6 -0.05 -0.11 -0.10 -0.05 0.03 -0.07 -0.02 -0.04 -0.04 4 6 0.06 -0.05 0.20 0.00 -0.05 -0.04 0.02 0.01 0.05 5 1 -0.52 -0.09 -0.39 0.11 -0.08 0.01 0.49 0.13 0.27 6 1 -0.08 0.10 0.12 -0.08 0.10 -0.07 -0.05 0.02 -0.05 7 1 -0.07 -0.05 -0.16 -0.15 -0.04 -0.07 -0.06 -0.01 -0.10 8 1 0.04 0.03 0.20 -0.04 0.01 -0.05 0.11 0.01 0.07 9 6 0.14 0.06 -0.06 0.03 0.06 -0.07 0.05 -0.04 0.04 10 1 0.27 0.01 -0.05 0.37 -0.08 -0.07 -0.34 0.12 0.04 11 1 0.09 -0.01 0.02 -0.10 -0.03 0.27 0.22 0.16 -0.30 12 6 -0.05 -0.08 -0.09 -0.11 0.01 -0.09 -0.01 -0.07 0.03 13 1 -0.09 -0.04 0.11 0.07 0.02 0.30 -0.22 -0.07 -0.31 14 1 -0.12 -0.22 -0.07 -0.24 -0.41 -0.10 0.02 0.33 0.09 15 6 -0.03 0.04 -0.11 0.16 0.06 -0.03 0.03 0.06 -0.06 16 6 -0.04 0.09 -0.01 -0.02 0.05 0.12 -0.02 0.04 0.05 17 6 0.11 -0.03 -0.01 -0.15 -0.02 0.06 -0.02 -0.04 0.02 18 1 0.06 0.05 -0.06 -0.03 0.10 -0.06 -0.02 0.07 -0.06 19 1 0.04 -0.02 0.00 -0.07 0.12 0.11 -0.01 0.03 0.04 20 1 0.03 0.11 0.00 -0.09 0.02 -0.04 -0.05 0.05 0.01 21 1 0.19 0.01 0.01 -0.26 0.00 -0.01 0.00 -0.02 0.02 22 8 0.04 0.06 -0.01 0.17 -0.21 0.07 0.04 -0.03 0.01 23 8 -0.02 -0.13 0.04 -0.01 0.16 -0.03 -0.01 0.01 -0.01 16 17 18 A A A Frequencies -- 795.6208 865.5454 907.2494 Red. masses -- 1.6090 2.1112 1.6697 Frc consts -- 0.6001 0.9319 0.8097 IR Inten -- 72.0660 47.1523 0.3056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 -0.07 -0.07 0.05 -0.02 0.02 0.04 0.00 2 6 -0.01 0.01 0.05 0.04 -0.07 -0.07 0.01 0.00 -0.06 3 6 -0.02 0.04 0.02 0.07 -0.08 -0.03 0.03 -0.01 -0.07 4 6 0.04 0.02 0.02 -0.02 -0.05 0.11 -0.04 -0.07 0.09 5 1 0.58 0.07 0.40 0.26 0.09 0.13 0.04 0.01 -0.14 6 1 0.07 0.00 0.10 0.09 -0.18 0.09 -0.08 0.05 -0.18 7 1 0.03 0.04 0.05 0.01 -0.11 -0.02 -0.02 0.05 -0.16 8 1 0.17 0.04 0.06 -0.09 -0.09 0.07 -0.07 -0.06 0.07 9 6 0.02 0.04 -0.02 -0.11 0.02 -0.02 -0.09 -0.03 0.00 10 1 0.18 -0.09 -0.06 0.17 -0.09 -0.02 -0.04 0.00 0.03 11 1 -0.03 0.00 0.14 -0.23 -0.12 0.25 -0.12 -0.10 0.02 12 6 -0.01 0.03 -0.05 0.04 0.08 0.02 0.03 0.03 0.01 13 1 0.14 0.03 0.22 0.10 0.09 0.24 0.11 0.01 0.00 14 1 -0.07 -0.26 -0.07 0.09 -0.13 -0.05 0.01 0.02 0.02 15 6 -0.03 -0.05 0.06 0.01 0.10 -0.07 0.00 -0.03 -0.03 16 6 0.01 -0.02 -0.05 0.09 0.02 0.03 0.05 0.02 0.13 17 6 0.03 0.01 -0.01 0.01 -0.06 0.00 -0.01 0.04 -0.01 18 1 0.05 -0.07 0.06 -0.05 0.17 0.02 -0.09 -0.15 -0.25 19 1 0.20 0.18 -0.31 -0.23 -0.34 0.47 0.45 0.52 -0.48 20 1 0.01 0.02 0.00 -0.07 0.02 0.05 0.01 0.00 -0.01 21 1 0.05 0.02 -0.01 0.10 -0.09 0.05 -0.03 0.04 -0.02 22 8 -0.01 0.04 -0.01 -0.04 0.04 -0.01 -0.02 -0.01 0.01 23 8 0.00 -0.04 0.01 -0.01 0.01 -0.03 0.00 -0.02 0.01 19 20 21 A A A Frequencies -- 936.0394 942.2716 949.0759 Red. masses -- 2.2473 2.6020 2.4147 Frc consts -- 1.1601 1.3611 1.2815 IR Inten -- 15.9486 33.1599 47.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 0.00 0.04 -0.03 -0.02 -0.04 0.01 2 6 -0.03 0.13 0.08 0.00 -0.04 -0.03 -0.01 0.09 0.04 3 6 -0.05 0.16 0.11 -0.02 0.04 -0.05 0.05 -0.03 0.00 4 6 0.01 -0.09 0.04 -0.03 -0.08 0.09 0.03 0.07 -0.04 5 1 0.25 -0.06 -0.25 0.05 0.02 -0.10 0.05 -0.01 0.05 6 1 -0.04 0.17 -0.01 -0.05 -0.06 -0.03 0.13 0.14 0.06 7 1 -0.06 0.21 0.01 -0.06 0.06 -0.11 0.23 0.03 0.07 8 1 -0.05 -0.35 -0.04 0.07 -0.10 0.11 0.21 0.25 0.06 9 6 -0.07 -0.09 0.01 0.07 -0.05 0.06 -0.14 0.04 -0.02 10 1 -0.15 -0.11 -0.06 -0.28 -0.06 -0.05 0.18 0.09 0.10 11 1 -0.03 -0.12 -0.15 0.21 0.21 -0.13 -0.26 -0.23 0.13 12 6 0.04 -0.01 -0.03 0.00 0.10 -0.04 -0.02 -0.14 0.00 13 1 0.33 -0.09 -0.20 0.34 0.04 0.11 -0.26 -0.10 -0.22 14 1 0.06 -0.04 -0.06 -0.30 -0.11 0.09 0.22 0.11 -0.07 15 6 -0.02 -0.03 -0.07 0.00 -0.04 0.06 -0.04 0.01 0.00 16 6 0.07 0.04 -0.02 -0.02 0.02 -0.05 0.08 -0.01 0.02 17 6 0.00 -0.04 0.02 0.06 0.20 -0.12 0.05 0.14 -0.10 18 1 0.00 -0.17 -0.26 -0.33 0.18 0.18 -0.35 0.14 0.03 19 1 0.13 -0.41 0.20 -0.29 -0.10 0.21 0.18 -0.23 0.08 20 1 0.00 0.00 -0.01 -0.03 0.19 -0.04 -0.05 0.16 -0.02 21 1 0.00 -0.01 0.00 0.07 0.07 -0.05 0.10 0.09 -0.04 22 8 0.02 0.01 0.00 -0.03 -0.13 0.07 -0.01 -0.11 0.06 23 8 -0.02 0.02 -0.03 0.03 -0.04 0.00 0.01 -0.02 -0.01 22 23 24 A A A Frequencies -- 980.9267 990.8690 1011.6682 Red. masses -- 2.5514 1.9038 1.4483 Frc consts -- 1.4464 1.1013 0.8733 IR Inten -- 9.7735 1.1801 12.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.03 0.02 0.11 -0.06 0.04 0.04 -0.01 2 6 0.02 0.07 0.05 0.02 -0.02 0.09 -0.01 0.02 0.06 3 6 0.08 -0.07 -0.12 -0.01 -0.01 0.06 -0.02 -0.03 -0.01 4 6 0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.06 0.00 -0.04 5 1 0.06 0.06 -0.17 -0.05 0.09 -0.07 -0.05 0.02 -0.08 6 1 0.23 0.17 0.08 0.16 -0.26 0.42 -0.01 -0.03 0.10 7 1 0.40 -0.06 0.12 -0.03 -0.22 0.24 -0.09 -0.06 -0.03 8 1 -0.11 0.11 -0.03 0.15 -0.38 -0.07 0.72 -0.02 0.21 9 6 -0.13 -0.05 0.15 0.00 -0.03 -0.01 -0.02 -0.03 0.00 10 1 -0.36 -0.12 0.00 0.00 -0.19 -0.11 -0.05 -0.13 -0.08 11 1 0.00 0.18 0.08 0.00 0.03 0.08 -0.02 -0.03 -0.01 12 6 -0.05 -0.04 -0.15 0.02 0.01 0.01 0.02 0.02 0.00 13 1 0.26 -0.08 -0.04 -0.02 0.02 0.06 0.02 0.01 0.03 14 1 -0.32 -0.19 0.01 0.15 -0.06 -0.07 0.04 -0.04 -0.03 15 6 -0.03 0.02 0.10 -0.01 0.12 -0.09 0.05 -0.01 0.00 16 6 -0.03 -0.04 -0.01 -0.10 -0.06 -0.01 -0.01 0.01 0.02 17 6 0.00 -0.06 0.06 0.03 0.05 0.04 -0.09 -0.05 -0.08 18 1 0.13 0.09 0.27 -0.15 0.11 -0.14 0.13 0.01 0.08 19 1 0.10 -0.08 -0.06 0.16 0.07 -0.26 0.02 0.02 -0.01 20 1 0.08 0.00 -0.07 0.19 0.03 -0.16 -0.35 -0.06 0.28 21 1 -0.06 -0.03 0.01 -0.21 -0.02 -0.05 0.30 0.11 0.04 22 8 0.06 0.03 -0.04 0.00 -0.06 0.01 0.00 0.03 0.02 23 8 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.03 0.00 0.01 25 26 27 A A A Frequencies -- 1024.1232 1030.3601 1046.3015 Red. masses -- 1.4115 1.6542 1.2955 Frc consts -- 0.8723 1.0347 0.8356 IR Inten -- 5.4399 5.2068 2.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 0.04 -0.01 0.01 0.00 0.01 2 6 0.01 -0.02 0.01 -0.02 0.03 0.03 0.01 -0.05 -0.01 3 6 0.03 -0.04 0.06 -0.02 -0.09 0.02 0.05 0.00 0.06 4 6 0.03 0.05 -0.02 0.00 0.07 -0.05 -0.04 0.00 0.02 5 1 -0.04 0.04 0.12 -0.09 0.06 0.15 -0.09 0.01 0.13 6 1 -0.12 0.13 -0.23 -0.34 0.15 -0.33 -0.04 0.17 -0.25 7 1 0.05 -0.08 0.11 -0.25 -0.18 -0.06 0.32 0.08 0.17 8 1 -0.40 -0.12 -0.18 0.17 0.09 0.02 0.27 -0.06 0.11 9 6 0.01 -0.02 0.03 0.00 -0.07 -0.02 0.01 0.04 0.06 10 1 -0.09 -0.12 -0.07 -0.12 -0.20 -0.14 -0.05 -0.05 -0.02 11 1 0.07 0.17 0.08 0.01 -0.06 -0.08 0.07 0.27 0.17 12 6 -0.03 0.01 -0.02 0.02 0.07 0.02 -0.02 -0.03 -0.05 13 1 -0.06 0.04 0.14 -0.05 0.09 0.21 -0.12 0.02 0.10 14 1 0.06 -0.14 -0.09 0.08 -0.12 -0.06 0.11 -0.11 -0.11 15 6 -0.04 -0.02 -0.07 -0.05 -0.08 -0.02 -0.02 -0.01 -0.05 16 6 -0.02 0.03 0.01 0.04 0.05 0.05 -0.01 0.04 -0.02 17 6 0.02 -0.03 -0.09 0.03 0.03 0.06 -0.02 0.01 0.01 18 1 -0.10 0.02 -0.04 0.07 0.06 0.23 -0.05 -0.25 -0.39 19 1 0.10 -0.04 -0.05 0.26 -0.24 0.07 -0.16 0.07 0.06 20 1 -0.16 -0.27 0.29 0.20 0.13 -0.22 -0.04 0.30 -0.14 21 1 0.25 0.46 -0.12 -0.19 -0.17 0.02 -0.01 -0.27 0.10 22 8 0.02 -0.01 0.05 0.02 -0.01 -0.02 0.00 -0.01 -0.02 23 8 -0.01 0.02 0.03 0.00 -0.01 -0.03 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1059.4563 1066.8344 1079.1905 Red. masses -- 1.5089 1.4682 1.3723 Frc consts -- 0.9979 0.9845 0.9416 IR Inten -- 14.5676 1.5447 7.4901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.02 -0.05 0.02 -0.01 -0.02 0.04 2 6 -0.04 0.02 -0.07 0.03 -0.02 -0.03 -0.01 -0.02 -0.05 3 6 -0.01 0.00 -0.01 -0.03 0.03 0.04 -0.01 0.02 0.02 4 6 -0.02 -0.01 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.05 5 1 -0.01 -0.02 -0.01 -0.05 -0.04 0.06 -0.10 -0.01 0.13 6 1 -0.09 -0.14 0.05 0.09 0.29 -0.30 -0.01 0.14 -0.20 7 1 0.07 -0.42 0.48 -0.02 0.12 -0.06 0.18 0.03 0.14 8 1 0.05 0.19 0.06 -0.08 -0.03 0.02 0.38 0.06 0.19 9 6 0.05 -0.03 -0.02 0.01 0.01 0.01 0.02 0.03 0.02 10 1 -0.04 0.18 0.11 0.02 0.02 0.01 0.01 0.13 0.09 11 1 0.03 -0.17 -0.23 0.02 0.02 -0.01 0.01 -0.02 -0.04 12 6 -0.01 0.06 0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 13 1 0.09 0.04 0.06 0.09 -0.01 -0.03 0.07 0.00 0.00 14 1 -0.19 0.01 0.10 0.06 -0.01 -0.03 -0.04 0.00 0.01 15 6 -0.09 0.06 0.02 0.03 0.09 -0.07 0.00 0.05 -0.02 16 6 0.04 -0.05 -0.01 -0.03 -0.09 -0.04 0.01 -0.04 -0.02 17 6 0.01 -0.05 -0.03 -0.04 -0.02 -0.02 -0.01 0.02 0.06 18 1 -0.13 -0.12 -0.25 0.02 0.43 0.43 -0.04 0.10 0.03 19 1 0.21 -0.14 -0.08 0.30 -0.14 -0.23 0.10 -0.15 -0.02 20 1 -0.12 0.25 -0.04 -0.17 0.29 -0.04 0.21 -0.44 0.07 21 1 0.20 -0.02 0.05 0.09 -0.24 0.12 -0.29 0.45 -0.21 22 8 0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.04 0.02 0.00 -0.01 0.05 -0.02 -0.04 -0.08 31 32 33 A A A Frequencies -- 1095.9866 1113.7646 1130.8218 Red. masses -- 1.9187 1.2611 1.1839 Frc consts -- 1.3579 0.9217 0.8920 IR Inten -- 43.7787 11.4745 0.7172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.00 2 6 0.00 0.07 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.02 3 6 0.00 -0.02 0.04 0.03 0.04 0.01 0.01 0.00 -0.01 4 6 0.03 0.02 0.02 -0.02 -0.03 0.03 0.00 -0.01 0.01 5 1 0.10 -0.02 -0.12 0.26 -0.07 -0.42 -0.08 0.03 0.14 6 1 0.09 0.19 -0.08 -0.10 -0.16 0.06 -0.09 0.09 -0.16 7 1 -0.20 -0.39 0.28 0.04 0.11 -0.06 -0.11 -0.24 0.15 8 1 -0.17 0.50 0.05 -0.05 0.48 0.11 0.00 0.04 0.02 9 6 -0.01 -0.06 0.03 0.02 -0.03 -0.03 -0.02 0.04 -0.08 10 1 -0.12 -0.09 -0.04 -0.03 -0.26 -0.19 0.14 -0.22 -0.20 11 1 0.06 0.04 -0.08 0.07 0.30 0.22 -0.02 0.28 0.32 12 6 -0.02 0.01 -0.03 -0.03 0.00 0.07 0.01 -0.04 0.06 13 1 0.02 0.00 0.03 -0.22 0.04 0.08 0.41 -0.17 -0.36 14 1 0.07 -0.14 -0.11 0.19 0.01 -0.05 -0.28 0.22 0.26 15 6 0.19 0.04 -0.02 -0.04 0.02 0.01 0.00 -0.01 0.00 16 6 0.03 -0.04 -0.03 -0.02 -0.01 -0.02 -0.02 0.02 -0.02 17 6 0.00 0.06 -0.01 -0.04 0.00 0.02 0.00 0.00 0.00 18 1 0.18 -0.14 -0.22 -0.08 0.05 0.02 0.03 -0.05 -0.05 19 1 -0.08 0.05 0.00 0.12 -0.14 -0.04 0.03 -0.07 0.00 20 1 0.00 -0.22 0.13 -0.02 0.05 -0.03 -0.01 0.01 0.00 21 1 -0.10 -0.20 0.04 -0.07 0.14 -0.05 -0.01 0.01 -0.01 22 8 -0.13 0.00 0.02 0.04 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 -0.03 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1133.9467 1138.8750 1160.6815 Red. masses -- 1.4792 2.3348 1.9522 Frc consts -- 1.1206 1.7842 1.5495 IR Inten -- 3.9232 24.8434 8.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.02 0.01 0.00 -0.03 0.05 2 6 0.04 -0.01 0.01 -0.05 0.00 0.02 -0.01 0.02 -0.05 3 6 -0.10 -0.01 -0.04 0.00 0.02 -0.08 0.02 0.00 0.09 4 6 -0.01 -0.01 0.03 -0.01 -0.03 0.00 -0.04 0.00 -0.03 5 1 -0.04 0.00 0.06 -0.01 0.00 -0.02 0.12 -0.05 -0.17 6 1 0.42 0.40 -0.14 -0.22 0.11 -0.22 0.01 -0.13 0.13 7 1 -0.33 -0.15 -0.06 0.15 0.22 -0.15 -0.14 -0.06 0.00 8 1 -0.03 0.13 0.05 0.18 -0.22 0.02 0.23 0.28 0.11 9 6 -0.02 -0.01 0.01 0.02 0.00 -0.02 0.00 0.01 0.04 10 1 -0.01 -0.24 -0.15 -0.04 -0.27 -0.21 0.00 0.09 0.08 11 1 -0.02 -0.08 -0.04 0.02 0.10 0.10 0.07 0.24 0.13 12 6 0.10 -0.01 0.01 -0.01 -0.01 0.05 0.00 -0.01 -0.03 13 1 -0.07 0.01 -0.01 -0.34 0.07 0.12 0.32 -0.08 -0.14 14 1 0.29 -0.04 -0.12 -0.01 0.07 0.05 0.10 -0.05 -0.08 15 6 -0.08 0.03 0.06 0.07 0.07 0.12 -0.05 -0.08 -0.11 16 6 0.00 -0.03 -0.03 0.02 -0.07 -0.03 0.00 -0.01 0.06 17 6 0.02 -0.03 0.00 0.17 -0.05 -0.04 0.13 -0.05 -0.01 18 1 -0.17 -0.07 -0.14 -0.02 -0.09 -0.13 -0.13 0.23 0.28 19 1 -0.31 0.24 0.04 0.21 -0.19 -0.08 -0.23 0.37 -0.02 20 1 0.01 0.09 -0.05 0.15 -0.25 0.07 0.16 -0.13 -0.03 21 1 0.04 0.17 -0.06 0.26 -0.23 0.09 0.18 -0.14 0.06 22 8 0.05 0.00 0.00 -0.05 -0.03 0.02 0.01 0.00 0.01 23 8 0.00 0.02 -0.01 -0.13 0.11 -0.01 -0.10 0.08 -0.02 37 38 39 A A A Frequencies -- 1183.1394 1192.9278 1197.8464 Red. masses -- 1.2436 2.0146 1.6303 Frc consts -- 1.0257 1.6892 1.3783 IR Inten -- 1.7198 0.3923 5.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.07 -0.06 0.01 0.01 -0.02 2 6 0.01 -0.02 0.07 0.12 -0.11 0.16 0.02 -0.07 0.00 3 6 -0.04 0.00 0.00 0.06 0.06 -0.02 -0.10 -0.02 0.00 4 6 0.01 0.03 0.02 -0.02 -0.05 0.02 0.00 -0.01 0.00 5 1 0.17 -0.02 -0.25 0.10 0.03 -0.18 0.08 -0.01 -0.14 6 1 -0.02 0.15 -0.15 -0.27 0.11 -0.33 0.01 -0.07 0.02 7 1 0.45 0.05 0.30 -0.14 -0.17 0.07 0.15 0.09 0.05 8 1 -0.02 0.01 0.00 0.01 0.23 0.07 -0.04 0.25 0.04 9 6 0.01 0.00 -0.05 -0.02 -0.01 -0.04 -0.02 0.05 0.03 10 1 0.00 -0.20 -0.17 0.17 0.47 0.36 0.07 0.05 0.05 11 1 -0.08 -0.28 -0.14 -0.08 -0.23 -0.09 -0.02 -0.03 -0.03 12 6 0.00 0.02 0.04 -0.06 0.00 0.00 0.08 -0.01 -0.03 13 1 -0.15 0.05 0.10 0.04 -0.01 -0.04 0.05 0.01 0.02 14 1 -0.28 0.12 0.21 0.17 -0.06 -0.13 0.04 0.05 0.00 15 6 0.00 -0.04 -0.07 0.01 -0.03 0.03 -0.05 0.02 -0.03 16 6 0.04 -0.03 0.01 -0.09 0.03 -0.05 -0.04 0.06 0.01 17 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.05 0.01 -0.02 18 1 -0.01 0.13 0.15 -0.18 0.04 0.00 0.80 -0.24 0.07 19 1 -0.29 0.29 0.04 -0.03 -0.07 -0.02 0.15 -0.14 -0.01 20 1 0.00 -0.01 0.00 0.04 -0.06 0.01 -0.01 0.13 -0.05 21 1 -0.01 -0.03 0.01 0.07 -0.07 0.03 0.02 0.15 -0.06 22 8 0.00 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.08 0.05 23 8 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.02 0.03 0.00 40 41 42 A A A Frequencies -- 1211.1351 1227.2502 1237.4645 Red. masses -- 1.6725 1.7581 1.8103 Frc consts -- 1.4455 1.5602 1.6333 IR Inten -- 3.1431 7.9526 2.3692 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.02 -0.02 0.05 0.01 0.00 -0.02 2 6 0.04 0.00 0.01 0.03 0.07 0.02 0.03 0.06 -0.04 3 6 0.09 -0.08 0.12 0.10 0.02 -0.03 0.02 0.12 -0.08 4 6 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.11 0.03 5 1 -0.08 0.01 0.14 0.03 -0.02 -0.02 -0.30 0.06 0.48 6 1 0.46 0.20 0.09 -0.14 0.07 -0.11 0.35 0.06 0.17 7 1 -0.01 0.33 -0.36 -0.05 -0.04 -0.05 0.23 -0.12 0.30 8 1 0.06 0.29 0.08 0.11 -0.31 -0.03 -0.03 0.08 0.04 9 6 0.02 -0.06 -0.07 -0.01 -0.09 -0.06 0.00 -0.08 -0.04 10 1 -0.02 -0.04 -0.05 0.02 0.14 0.11 0.00 -0.07 -0.04 11 1 -0.03 -0.23 -0.18 0.05 0.14 0.05 0.04 0.03 -0.04 12 6 -0.09 0.05 0.02 -0.10 0.03 0.05 -0.06 0.02 0.07 13 1 0.12 0.00 0.03 0.05 -0.01 -0.02 -0.17 0.04 0.04 14 1 -0.36 0.02 0.17 0.15 -0.04 -0.10 0.22 -0.01 -0.10 15 6 -0.02 0.04 -0.01 -0.04 0.05 0.00 -0.02 -0.08 -0.04 16 6 -0.06 0.03 0.00 0.05 -0.08 -0.03 -0.04 0.07 0.03 17 6 0.03 -0.01 0.00 0.03 -0.03 0.01 0.00 0.02 -0.01 18 1 0.00 -0.12 -0.20 0.45 -0.08 0.11 0.22 0.07 0.25 19 1 0.05 -0.05 -0.02 -0.27 0.25 0.01 0.05 -0.02 0.00 20 1 0.03 0.03 -0.04 -0.06 0.36 -0.14 0.04 -0.15 0.04 21 1 0.04 0.05 -0.01 -0.08 0.38 -0.16 0.06 -0.16 0.07 22 8 -0.01 -0.02 0.00 -0.06 -0.03 0.03 0.02 -0.01 0.00 23 8 -0.03 0.02 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1255.3660 1266.1943 1279.1011 Red. masses -- 1.6320 1.6668 1.2920 Frc consts -- 1.5154 1.5745 1.2454 IR Inten -- 0.6326 27.5854 30.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.06 0.04 0.03 -0.07 -0.01 -0.01 0.02 2 6 -0.07 -0.09 -0.03 -0.03 0.01 0.01 0.01 -0.01 -0.02 3 6 0.11 0.08 -0.02 0.03 0.06 0.02 -0.02 -0.01 -0.01 4 6 -0.03 0.04 0.00 0.00 -0.08 0.00 -0.01 0.02 -0.01 5 1 0.23 -0.04 -0.36 -0.18 0.06 0.27 0.05 -0.02 -0.07 6 1 0.46 0.26 0.00 -0.18 -0.13 0.04 0.10 0.02 0.03 7 1 -0.32 -0.31 0.08 -0.11 -0.06 0.02 0.10 0.00 0.07 8 1 0.10 -0.30 -0.03 -0.06 0.26 0.04 0.03 -0.06 -0.01 9 6 0.05 0.05 0.00 0.02 0.07 0.05 -0.06 -0.03 0.01 10 1 -0.07 -0.04 -0.07 -0.20 -0.15 -0.15 0.46 -0.06 0.09 11 1 -0.03 -0.10 0.00 -0.10 -0.25 0.00 0.19 0.28 -0.32 12 6 -0.03 -0.05 -0.02 0.00 -0.05 -0.04 0.04 0.04 0.03 13 1 -0.17 0.02 0.11 -0.09 0.00 0.08 -0.25 0.02 -0.32 14 1 -0.11 0.11 0.07 -0.07 0.08 0.04 -0.18 -0.39 0.02 15 6 -0.01 -0.05 -0.01 0.08 -0.04 -0.01 0.07 -0.05 0.00 16 6 -0.01 0.06 0.03 0.02 -0.02 0.01 -0.03 0.04 0.01 17 6 0.02 0.00 0.00 0.04 -0.09 0.03 0.02 -0.04 0.02 18 1 0.11 0.00 0.11 -0.15 0.10 0.07 -0.18 0.04 -0.01 19 1 0.17 -0.15 0.01 0.01 0.01 -0.01 0.09 -0.08 0.00 20 1 0.01 0.04 -0.02 -0.05 0.45 -0.21 0.02 0.19 -0.12 21 1 -0.02 0.05 -0.03 -0.02 0.43 -0.16 0.02 0.20 -0.07 22 8 -0.01 0.00 0.00 -0.07 0.01 0.00 -0.04 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1289.2236 1291.6802 1293.9383 Red. masses -- 1.1845 1.4378 1.1885 Frc consts -- 1.1600 1.4134 1.1724 IR Inten -- 11.8908 50.7065 1.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.01 0.01 2 6 0.00 0.01 0.00 0.02 0.02 -0.01 0.01 0.00 0.00 3 6 0.04 0.02 0.01 -0.09 -0.04 -0.02 -0.03 -0.01 -0.01 4 6 0.00 -0.02 0.00 0.00 0.04 -0.01 -0.01 0.00 -0.01 5 1 -0.03 0.01 0.05 0.05 -0.03 -0.08 0.00 -0.01 -0.01 6 1 -0.10 -0.05 -0.02 0.17 0.07 0.04 0.06 0.02 0.02 7 1 -0.12 -0.03 -0.05 0.20 0.05 0.10 0.07 0.03 0.03 8 1 0.00 0.03 0.01 0.01 -0.07 -0.03 0.02 -0.01 0.00 9 6 -0.06 0.01 0.05 -0.01 -0.07 -0.05 0.00 -0.02 -0.02 10 1 0.50 -0.23 -0.02 -0.03 0.17 0.10 -0.02 0.06 0.03 11 1 0.19 0.17 -0.48 0.02 0.14 0.17 0.00 0.04 0.06 12 6 -0.03 -0.05 -0.04 0.00 -0.01 -0.02 0.01 0.00 0.00 13 1 0.09 0.02 0.39 0.28 0.02 0.45 0.05 0.01 0.08 14 1 0.01 0.40 0.08 0.19 0.47 0.00 0.04 0.08 0.00 15 6 -0.03 0.02 0.00 0.09 -0.04 0.02 0.01 -0.02 0.01 16 6 0.02 -0.02 -0.01 -0.04 0.04 0.01 -0.02 0.02 0.01 17 6 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.11 -0.03 -0.01 18 1 0.04 0.00 0.01 -0.23 0.02 -0.06 -0.11 0.02 -0.01 19 1 -0.04 0.04 0.00 0.07 -0.08 0.00 0.03 -0.03 -0.01 20 1 -0.03 -0.05 0.06 0.14 0.12 -0.23 -0.45 0.19 0.46 21 1 -0.04 -0.07 0.01 0.19 0.21 0.01 -0.63 -0.14 -0.25 22 8 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1317.8828 1354.3949 1431.2188 Red. masses -- 1.6072 2.7630 6.6025 Frc consts -- 1.6447 2.9863 7.9684 IR Inten -- 15.1068 7.7110 64.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.06 -0.09 0.12 -0.31 0.27 0.28 2 6 0.08 0.06 0.00 0.28 0.08 -0.10 0.05 -0.02 -0.04 3 6 0.02 0.05 0.04 0.02 0.00 -0.01 -0.03 0.02 0.06 4 6 -0.01 -0.01 0.01 -0.03 0.06 0.00 0.18 -0.34 -0.30 5 1 -0.04 -0.01 0.08 0.08 -0.09 -0.06 0.02 0.19 -0.16 6 1 -0.08 -0.06 0.00 -0.26 -0.30 -0.03 0.05 0.27 -0.27 7 1 -0.23 -0.08 -0.03 -0.01 -0.05 0.04 0.15 0.33 -0.20 8 1 0.02 0.01 0.03 0.11 -0.22 0.00 0.08 0.24 -0.20 9 6 -0.06 -0.08 -0.04 -0.03 0.06 0.07 0.00 0.01 0.00 10 1 -0.10 0.22 0.14 -0.20 -0.38 -0.30 -0.03 -0.02 -0.03 11 1 -0.04 0.16 0.29 -0.14 -0.48 -0.21 -0.01 -0.04 0.00 12 6 0.14 -0.03 -0.07 -0.03 -0.01 0.00 0.01 0.00 0.00 13 1 -0.52 0.14 0.26 0.05 -0.03 -0.04 -0.04 0.01 0.01 14 1 -0.48 0.06 0.27 0.05 -0.02 -0.04 -0.02 0.00 0.01 15 6 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.01 16 6 -0.03 0.00 -0.02 -0.13 0.06 -0.04 0.03 -0.02 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 18 1 0.05 0.00 0.02 -0.03 -0.02 -0.04 0.00 0.01 0.01 19 1 -0.06 0.04 -0.02 0.00 -0.07 -0.05 -0.02 0.03 0.00 20 1 0.01 -0.04 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 21 1 0.02 -0.03 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 0.06 52 53 54 A A A Frequencies -- 2668.0180 2676.8905 2688.9722 Red. masses -- 1.0809 1.0948 1.0914 Frc consts -- 4.5332 4.6223 4.6494 IR Inten -- 2.4060 25.2723 59.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 7 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.03 0.04 -0.04 10 1 -0.10 -0.27 0.39 0.00 0.00 0.00 -0.11 -0.28 0.41 11 1 0.42 -0.16 0.11 0.00 0.00 0.00 0.48 -0.18 0.12 12 6 0.01 -0.04 0.04 0.00 0.00 0.00 -0.01 0.04 -0.04 13 1 0.10 0.49 -0.06 0.00 0.00 0.00 -0.10 -0.47 0.06 14 1 -0.26 0.10 -0.47 0.00 0.00 0.00 0.22 -0.08 0.40 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.04 0.08 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 19 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.50 -0.25 -0.40 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.29 -0.20 -0.63 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2713.7804 2718.3105 2723.9235 Red. masses -- 1.0665 1.0413 1.0689 Frc consts -- 4.6278 4.5334 4.6727 IR Inten -- 82.8619 40.0071 71.5404 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 0.01 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.05 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.03 0.02 -0.03 -0.02 -0.08 0.11 0.11 7 1 -0.04 0.05 0.05 -0.04 0.06 0.06 -0.43 0.62 0.60 8 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.03 0.02 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 14 1 -0.02 0.01 -0.04 0.00 0.00 0.01 -0.03 0.02 -0.06 15 6 -0.02 -0.06 0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 18 1 0.30 0.75 -0.55 -0.05 -0.13 0.10 -0.02 -0.06 0.04 19 1 -0.05 -0.04 -0.06 0.00 0.00 -0.01 0.01 0.01 0.02 20 1 0.08 0.05 0.07 0.49 0.27 0.44 -0.04 -0.02 -0.04 21 1 0.04 -0.03 -0.11 0.23 -0.20 -0.60 -0.03 0.02 0.07 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2726.1979 2740.8283 2747.0966 Red. masses -- 1.0678 1.0748 1.0519 Frc consts -- 4.6759 4.7572 4.6772 IR Inten -- 26.0231 115.7542 29.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 5 1 0.00 -0.04 0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 6 1 -0.42 0.61 0.60 -0.07 0.10 0.10 0.00 0.00 0.00 7 1 0.07 -0.10 -0.10 0.01 -0.01 -0.01 -0.02 0.02 0.02 8 1 -0.02 -0.01 0.05 -0.04 -0.02 0.12 0.11 0.07 -0.35 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 1 0.02 0.05 -0.08 0.01 0.05 -0.06 -0.01 -0.01 0.02 11 1 0.05 -0.02 0.02 0.07 -0.03 0.02 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 13 1 0.00 0.03 0.00 0.01 0.05 -0.01 0.11 0.64 -0.12 14 1 0.01 -0.01 0.02 0.02 -0.01 0.04 0.29 -0.16 0.56 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 -0.04 -0.03 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.04 0.03 0.02 0.07 -0.05 0.00 0.01 -0.01 19 1 -0.10 -0.08 -0.13 0.50 0.43 0.70 0.00 0.00 -0.01 20 1 0.02 0.01 0.02 0.02 0.01 0.02 0.00 0.00 0.00 21 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2747.5708 2749.5997 2795.8199 Red. masses -- 1.0534 1.0665 1.0742 Frc consts -- 4.6852 4.7505 4.9473 IR Inten -- 66.4140 17.8279 178.3862 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 -0.08 0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.03 0.02 0.01 -0.06 0.00 0.00 0.01 5 1 0.00 0.00 0.00 -0.01 0.09 -0.02 -0.07 0.97 -0.17 6 1 0.03 -0.05 -0.05 0.05 -0.07 -0.06 -0.03 0.04 0.04 7 1 0.02 -0.03 -0.02 -0.06 0.09 0.08 0.01 -0.01 -0.01 8 1 0.12 0.08 -0.38 -0.24 -0.15 0.75 0.02 0.01 -0.06 9 6 -0.05 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 10 1 0.10 0.36 -0.51 0.04 0.16 -0.23 0.00 -0.01 0.01 11 1 0.56 -0.24 0.18 0.27 -0.12 0.09 -0.02 0.01 -0.01 12 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.09 0.02 0.04 0.24 -0.04 0.00 -0.01 0.00 14 1 -0.05 0.03 -0.10 0.10 -0.05 0.19 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.01 19 1 -0.01 -0.01 -0.02 -0.08 -0.07 -0.11 0.03 0.03 0.04 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 21 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 818.714781497.596231660.69513 X 0.99970 0.02237 -0.01007 Y -0.02172 0.99791 0.06093 Z 0.01141 -0.06069 0.99809 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10579 0.05784 0.05216 Rotational constants (GHZ): 2.20436 1.20509 1.08674 1 imaginary frequencies ignored. Zero-point vibrational energy 477988.0 (Joules/Mol) 114.24187 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 288.85 337.68 416.70 473.49 530.43 (Kelvin) 608.58 643.18 721.28 770.54 851.76 895.37 927.81 1086.04 1128.32 1144.72 1245.33 1305.33 1346.75 1355.72 1365.51 1411.33 1425.64 1455.56 1473.48 1482.46 1505.39 1524.32 1534.93 1552.71 1576.88 1602.46 1627.00 1631.49 1638.59 1669.96 1702.27 1716.35 1723.43 1742.55 1765.74 1780.43 1806.19 1821.77 1840.34 1854.90 1858.44 1861.69 1896.14 1948.67 2059.20 3838.68 3851.44 3868.83 3904.52 3911.04 3919.11 3922.39 3943.44 3952.45 3953.14 3956.06 4022.56 Zero-point correction= 0.182056 (Hartree/Particle) Thermal correction to Energy= 0.189674 Thermal correction to Enthalpy= 0.190618 Thermal correction to Gibbs Free Energy= 0.150268 Sum of electronic and zero-point Energies= 0.176371 Sum of electronic and thermal Energies= 0.183989 Sum of electronic and thermal Enthalpies= 0.184933 Sum of electronic and thermal Free Energies= 0.144583 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.022 34.206 84.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.100 Vibrational 117.245 28.245 14.856 Vibration 1 0.638 1.839 2.126 Vibration 2 0.655 1.788 1.843 Vibration 3 0.686 1.693 1.476 Vibration 4 0.712 1.617 1.265 Vibration 5 0.741 1.537 1.085 Vibration 6 0.785 1.420 0.882 Vibration 7 0.806 1.367 0.805 Vibration 8 0.857 1.247 0.655 Vibration 9 0.891 1.171 0.575 Vibration 10 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.761329D-69 -69.118428 -159.151062 Total V=0 0.418159D+15 14.621342 33.666883 Vib (Bot) 0.202180D-82 -82.694262 -190.410575 Vib (Bot) 1 0.992900D+00 -0.003094 -0.007125 Vib (Bot) 2 0.837462D+00 -0.077035 -0.177380 Vib (Bot) 3 0.660430D+00 -0.180173 -0.414864 Vib (Bot) 4 0.568074D+00 -0.245595 -0.565504 Vib (Bot) 5 0.494281D+00 -0.306026 -0.704652 Vib (Bot) 6 0.414169D+00 -0.382822 -0.881481 Vib (Bot) 7 0.384531D+00 -0.415069 -0.955731 Vib (Bot) 8 0.327459D+00 -0.484843 -1.116393 Vib (Bot) 9 0.297078D+00 -0.527129 -1.213759 Vib (Bot) 10 0.254299D+00 -0.594655 -1.369243 Vib (V=0) 0.111047D+02 1.045507 2.407369 Vib (V=0) 1 0.161169D+01 0.207281 0.477282 Vib (V=0) 2 0.147537D+01 0.168900 0.388907 Vib (V=0) 3 0.132835D+01 0.123313 0.283940 Vib (V=0) 4 0.125677D+01 0.099257 0.228549 Vib (V=0) 5 0.120307D+01 0.080292 0.184880 Vib (V=0) 6 0.114926D+01 0.060418 0.139116 Vib (V=0) 7 0.113076D+01 0.053372 0.122894 Vib (V=0) 8 0.109769D+01 0.040478 0.093205 Vib (V=0) 9 0.108160D+01 0.034066 0.078439 Vib (V=0) 10 0.106095D+01 0.025696 0.059167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.510805D+06 5.708255 13.143743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071956 0.000048000 0.000001675 2 6 0.000013938 0.000018130 0.000004712 3 6 -0.000067291 -0.000017159 -0.000040970 4 6 -0.000015800 -0.000054620 0.000042424 5 1 0.000013288 0.000007941 -0.000004277 6 1 -0.000006608 0.000001712 0.000004514 7 1 -0.000010096 -0.000000190 0.000003917 8 1 0.000010965 -0.000010907 0.000004654 9 6 0.000018911 -0.000015512 -0.000005856 10 1 -0.000003842 -0.000002042 0.000000097 11 1 -0.000000337 -0.000000744 0.000000261 12 6 0.000052511 0.000014838 0.000024096 13 1 0.000009721 0.000004633 -0.000001871 14 1 -0.000006843 -0.000006940 0.000005468 15 6 0.000015203 -0.000006381 0.000011199 16 6 0.000046321 -0.000006440 0.000074411 17 6 0.000015002 0.000001014 -0.000011214 18 1 0.000006445 -0.000000273 -0.000003067 19 1 -0.000003157 -0.000015166 -0.000011985 20 1 0.000004908 -0.000007252 -0.000003354 21 1 -0.000003096 0.000001198 0.000001816 22 8 0.000005281 0.000010724 0.000007066 23 8 -0.000023468 0.000035437 -0.000103714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103714 RMS 0.000025956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084792 RMS 0.000015442 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 --- -0.11970 0.00310 0.00845 0.01033 0.01171 Eigenvalues --- 0.01504 0.01650 0.02088 0.02389 0.02673 Eigenvalues --- 0.03156 0.03230 0.03463 0.03586 0.03741 Eigenvalues --- 0.03990 0.04147 0.04336 0.04847 0.05648 Eigenvalues --- 0.05763 0.06079 0.06301 0.06861 0.07189 Eigenvalues --- 0.07342 0.07630 0.08044 0.08254 0.08627 Eigenvalues --- 0.08861 0.09016 0.09057 0.09666 0.10311 Eigenvalues --- 0.13527 0.16266 0.19897 0.20352 0.22738 Eigenvalues --- 0.23771 0.24375 0.25065 0.25310 0.25432 Eigenvalues --- 0.25483 0.25525 0.25926 0.26194 0.26508 Eigenvalues --- 0.27095 0.27748 0.27814 0.29199 0.30184 Eigenvalues --- 0.31266 0.32397 0.32903 0.33618 0.38599 Eigenvalues --- 0.43239 0.44502 0.74255 Eigenvectors required to have negative eigenvalues: R21 A6 R2 D22 D28 1 -0.63317 0.23736 -0.17494 -0.17438 -0.17073 D8 A12 D44 D2 A40 1 -0.15078 0.14080 0.13953 0.11787 0.11165 Angle between quadratic step and forces= 80.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021551 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83435 0.00001 0.00000 -0.00002 -0.00002 2.83433 R2 2.70526 0.00007 0.00000 0.00030 0.00030 2.70556 R3 2.01627 0.00000 0.00000 0.00003 0.00003 2.01630 R4 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08824 R5 2.91461 0.00000 0.00000 -0.00004 -0.00004 2.91456 R6 2.84961 0.00003 0.00000 -0.00006 -0.00006 2.84956 R7 2.95153 0.00002 0.00000 0.00008 0.00008 2.95161 R8 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 R9 2.90604 -0.00006 0.00000 -0.00023 -0.00023 2.90581 R10 2.96537 0.00004 0.00000 0.00002 0.00002 2.96539 R11 2.04630 0.00001 0.00000 0.00001 0.00001 2.04631 R12 2.08459 0.00000 0.00000 0.00001 0.00001 2.08460 R13 2.08850 0.00000 0.00000 0.00001 0.00001 2.08851 R14 2.92035 -0.00001 0.00000 -0.00004 -0.00004 2.92030 R15 2.08545 0.00000 0.00000 0.00003 0.00003 2.08549 R16 2.09015 0.00001 0.00000 0.00004 0.00004 2.09019 R17 2.91322 0.00001 0.00000 0.00013 0.00013 2.91335 R18 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 R19 2.70408 0.00000 0.00000 0.00000 0.00000 2.70408 R20 2.03412 -0.00001 0.00000 -0.00004 -0.00004 2.03408 R21 3.64894 -0.00008 0.00000 -0.00017 -0.00017 3.64876 R22 2.06872 0.00000 0.00000 -0.00001 -0.00001 2.06871 R23 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R24 2.79211 -0.00003 0.00000 -0.00005 -0.00005 2.79206 R25 2.66987 0.00001 0.00000 0.00003 0.00003 2.66989 A1 1.98593 -0.00001 0.00000 0.00016 0.00016 1.98609 A2 2.12565 0.00000 0.00000 -0.00005 -0.00005 2.12560 A3 2.16089 0.00001 0.00000 -0.00017 -0.00017 2.16072 A4 1.99441 0.00000 0.00000 0.00001 0.00001 1.99442 A5 1.95687 -0.00002 0.00000 0.00010 0.00010 1.95698 A6 1.52974 0.00004 0.00000 -0.00045 -0.00045 1.52928 A7 1.94294 0.00001 0.00000 0.00001 0.00001 1.94295 A8 2.00913 0.00000 0.00000 0.00020 0.00020 2.00933 A9 1.99840 -0.00002 0.00000 0.00005 0.00005 1.99846 A10 1.96408 0.00000 0.00000 -0.00004 -0.00004 1.96404 A11 1.91618 -0.00001 0.00000 0.00009 0.00009 1.91627 A12 1.78611 0.00002 0.00000 -0.00017 -0.00017 1.78594 A13 1.96418 0.00000 0.00000 -0.00005 -0.00005 1.96413 A14 1.94215 0.00000 0.00000 0.00012 0.00012 1.94227 A15 1.88155 -0.00001 0.00000 0.00005 0.00005 1.88160 A16 1.94837 -0.00001 0.00000 -0.00013 -0.00013 1.94824 A17 2.15399 0.00002 0.00000 0.00012 0.00012 2.15411 A18 2.06743 0.00000 0.00000 0.00003 0.00003 2.06746 A19 1.92294 0.00000 0.00000 0.00002 0.00002 1.92296 A20 1.90160 0.00000 0.00000 0.00000 0.00000 1.90159 A21 1.92519 0.00001 0.00000 0.00006 0.00006 1.92525 A22 1.86023 0.00000 0.00000 -0.00004 -0.00004 1.86020 A23 1.93358 -0.00001 0.00000 -0.00001 -0.00001 1.93357 A24 1.91902 0.00000 0.00000 -0.00002 -0.00002 1.91899 A25 1.91444 0.00001 0.00000 0.00009 0.00009 1.91452 A26 1.92853 -0.00001 0.00000 -0.00011 -0.00011 1.92841 A27 1.91283 0.00000 0.00000 0.00009 0.00009 1.91292 A28 1.93130 -0.00001 0.00000 -0.00011 -0.00011 1.93119 A29 1.85554 0.00000 0.00000 -0.00002 -0.00002 1.85552 A30 1.76288 0.00001 0.00000 -0.00002 -0.00002 1.76286 A31 2.02608 -0.00002 0.00000 0.00005 0.00005 2.02614 A32 1.91388 0.00003 0.00000 0.00008 0.00008 1.91396 A33 2.02172 0.00000 0.00000 -0.00006 -0.00006 2.02167 A34 1.92637 -0.00001 0.00000 0.00006 0.00006 1.92643 A35 1.81430 -0.00001 0.00000 -0.00009 -0.00009 1.81421 A36 1.96867 -0.00001 0.00000 0.00001 0.00001 1.96867 A37 2.14590 0.00001 0.00000 0.00011 0.00011 2.14601 A38 1.91710 0.00003 0.00000 0.00037 0.00037 1.91748 A39 2.13231 0.00000 0.00000 -0.00025 -0.00025 2.13206 A40 1.40625 0.00000 0.00000 -0.00009 -0.00009 1.40615 A41 1.63333 -0.00002 0.00000 0.00009 0.00009 1.63341 A42 2.01176 0.00000 0.00000 -0.00001 -0.00001 2.01176 A43 1.85335 0.00000 0.00000 0.00000 0.00000 1.85334 A44 1.92864 0.00001 0.00000 0.00008 0.00008 1.92872 A45 1.87201 0.00000 0.00000 0.00005 0.00005 1.87206 A46 1.98623 0.00000 0.00000 -0.00002 -0.00002 1.98621 A47 1.79202 -0.00002 0.00000 -0.00012 -0.00012 1.79190 A48 1.90448 0.00001 0.00000 0.00001 0.00001 1.90448 A49 1.87247 0.00003 0.00000 0.00024 0.00024 1.87270 A50 3.82726 0.00001 0.00000 0.00018 0.00018 3.82744 A51 2.11022 0.00001 0.00000 0.00019 0.00019 2.11041 D1 -2.96783 -0.00001 0.00000 -0.00030 -0.00030 -2.96814 D2 1.08363 0.00000 0.00000 -0.00042 -0.00042 1.08321 D3 -0.93312 0.00001 0.00000 -0.00030 -0.00030 -0.93342 D4 0.02262 -0.00002 0.00000 -0.00079 -0.00079 0.02183 D5 -2.20910 -0.00001 0.00000 -0.00091 -0.00091 -2.21001 D6 2.05733 0.00000 0.00000 -0.00079 -0.00079 2.05654 D7 -0.27241 0.00000 0.00000 0.00028 0.00028 -0.27213 D8 -2.91015 -0.00001 0.00000 0.00022 0.00022 -2.90992 D9 3.02382 0.00000 0.00000 0.00077 0.00077 3.02459 D10 0.38609 0.00000 0.00000 0.00071 0.00071 0.38680 D11 -2.85872 -0.00001 0.00000 0.00020 0.00020 -2.85851 D12 1.38948 -0.00001 0.00000 0.00024 0.00024 1.38973 D13 -0.71855 -0.00001 0.00000 0.00024 0.00024 -0.71831 D14 1.16569 0.00000 0.00000 0.00009 0.00009 1.16578 D15 -0.86930 0.00000 0.00000 0.00013 0.00013 -0.86917 D16 -2.97733 0.00000 0.00000 0.00012 0.00012 -2.97720 D17 -1.15094 0.00001 0.00000 -0.00026 -0.00026 -1.15120 D18 3.09726 0.00001 0.00000 -0.00022 -0.00022 3.09704 D19 0.98923 0.00001 0.00000 -0.00023 -0.00023 0.98900 D20 1.58758 -0.00001 0.00000 0.00028 0.00028 1.58786 D21 -1.83519 -0.00002 0.00000 -0.00025 -0.00025 -1.83544 D22 0.05403 -0.00002 0.00000 0.00023 0.00023 0.05426 D23 -2.67466 0.00000 0.00000 0.00010 0.00010 -2.67456 D24 0.18576 0.00000 0.00000 -0.00043 -0.00043 0.18533 D25 2.07498 0.00000 0.00000 0.00005 0.00005 2.07503 D26 -0.38977 0.00000 0.00000 0.00037 0.00037 -0.38940 D27 2.47065 -0.00001 0.00000 -0.00016 -0.00016 2.47049 D28 -1.92331 -0.00001 0.00000 0.00032 0.00032 -1.92299 D29 -2.99932 0.00000 0.00000 -0.00008 -0.00008 -2.99939 D30 -0.33389 0.00001 0.00000 0.00001 0.00001 -0.33388 D31 -0.79706 -0.00001 0.00000 -0.00010 -0.00010 -0.79716 D32 1.86837 0.00000 0.00000 -0.00002 -0.00002 1.86835 D33 1.19766 -0.00002 0.00000 -0.00010 -0.00010 1.19757 D34 -2.42010 -0.00001 0.00000 -0.00001 -0.00001 -2.42011 D35 1.11028 0.00001 0.00000 0.00002 0.00002 1.11029 D36 -3.03910 0.00001 0.00000 -0.00014 -0.00014 -3.03924 D37 -0.99994 0.00001 0.00000 -0.00018 -0.00018 -1.00012 D38 -2.97071 0.00000 0.00000 -0.00001 -0.00001 -2.97071 D39 -0.83690 0.00000 0.00000 -0.00016 -0.00016 -0.83706 D40 1.20226 0.00000 0.00000 -0.00020 -0.00020 1.20206 D41 -0.82241 0.00000 0.00000 0.00015 0.00015 -0.82226 D42 1.31140 -0.00001 0.00000 -0.00001 -0.00001 1.31140 D43 -2.93262 -0.00001 0.00000 -0.00004 -0.00004 -2.93267 D44 -0.62386 0.00001 0.00000 -0.00009 -0.00009 -0.62395 D45 -2.82513 0.00001 0.00000 -0.00004 -0.00004 -2.82517 D46 1.40931 0.00001 0.00000 -0.00001 -0.00001 1.40930 D47 -2.72535 0.00000 0.00000 0.00000 0.00000 -2.72536 D48 1.35655 0.00000 0.00000 0.00005 0.00005 1.35661 D49 -0.69219 0.00000 0.00000 0.00008 0.00008 -0.69211 D50 1.39613 0.00000 0.00000 -0.00006 -0.00006 1.39607 D51 -0.80515 0.00000 0.00000 0.00000 0.00000 -0.80515 D52 -2.85389 0.00001 0.00000 0.00003 0.00003 -2.85386 D53 -0.32849 0.00000 0.00000 -0.00006 -0.00006 -0.32855 D54 -2.46065 0.00000 0.00000 0.00010 0.00010 -2.46055 D55 1.80542 0.00000 0.00000 0.00000 0.00000 1.80542 D56 -0.32673 0.00001 0.00000 0.00016 0.00015 -0.32658 D57 -2.42607 -0.00001 0.00000 -0.00007 -0.00007 -2.42615 D58 1.72495 0.00000 0.00000 0.00009 0.00009 1.72504 D59 -0.72322 0.00001 0.00000 -0.00021 -0.00021 -0.72343 D60 2.69706 0.00002 0.00000 0.00025 0.00025 2.69731 D61 1.15588 0.00004 0.00000 0.00016 0.00016 1.15604 D62 1.48096 -0.00001 0.00000 -0.00020 -0.00020 1.48077 D63 -1.38195 0.00000 0.00000 0.00026 0.00026 -1.38169 D64 -2.92313 0.00002 0.00000 0.00017 0.00017 -2.92295 D65 -2.74715 -0.00002 0.00000 -0.00031 -0.00031 -2.74746 D66 0.67313 -0.00001 0.00000 0.00015 0.00015 0.67327 D67 -0.86805 0.00001 0.00000 0.00006 0.00006 -0.86799 D68 -1.09003 -0.00002 0.00000 0.00006 0.00006 -1.08998 D69 0.83716 -0.00001 0.00000 0.00010 0.00010 0.83726 D70 3.01600 -0.00001 0.00000 0.00001 0.00001 3.01601 D71 2.71567 -0.00001 0.00000 -0.00018 -0.00018 2.71550 D72 0.77915 0.00000 0.00000 -0.00014 -0.00014 0.77901 D73 -1.35074 0.00000 0.00000 0.00012 0.00012 -1.35062 D74 -2.16973 -0.00001 0.00000 -0.00026 -0.00026 -2.16998 D75 1.95360 -0.00001 0.00000 -0.00027 -0.00027 1.95332 D76 -0.14432 -0.00001 0.00000 -0.00021 -0.00021 -0.14453 D77 1.55205 -0.00001 0.00000 0.00015 0.00015 1.55219 D78 -2.43554 0.00000 0.00000 0.00020 0.00020 -2.43534 D79 -0.41851 0.00000 0.00000 0.00017 0.00017 -0.41833 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-4.053094D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4316 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.067 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5423 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5619 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1025 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5378 -DE/DX = -0.0001 ! ! R10 R(3,15) 1.5692 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1031 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1052 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5454 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1061 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5416 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1014 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4309 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0764 -DE/DX = 0.0 ! ! R21 R(16,23) 1.9309 -DE/DX = -0.0001 ! ! R22 R(17,20) 1.0947 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4775 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4128 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7855 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7908 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8101 -DE/DX = 0.0 ! ! A4 A(1,2,6) 114.2711 -DE/DX = 0.0 ! ! A5 A(1,2,9) 112.1206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 87.6475 -DE/DX = 0.0 ! ! A7 A(6,2,9) 111.3222 -DE/DX = 0.0 ! ! A8 A(6,2,16) 115.1147 -DE/DX = 0.0 ! ! A9 A(9,2,16) 114.5001 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5333 -DE/DX = 0.0 ! ! A11 A(4,3,12) 109.7892 -DE/DX = 0.0 ! ! A12 A(4,3,15) 102.3365 -DE/DX = 0.0 ! ! A13 A(7,3,12) 112.5392 -DE/DX = 0.0 ! ! A14 A(7,3,15) 111.2768 -DE/DX = 0.0 ! ! A15 A(12,3,15) 107.8049 -DE/DX = 0.0 ! ! A16 A(1,4,3) 111.6333 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.4143 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.4551 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1765 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.9535 -DE/DX = 0.0 ! ! A21 A(2,9,12) 110.3055 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5836 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7862 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9515 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.6891 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.4966 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.597 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.6554 -DE/DX = 0.0 ! ! A29 A(13,12,14) 106.3146 -DE/DX = 0.0 ! ! A30 A(3,15,16) 101.0054 -DE/DX = 0.0 ! ! A31 A(3,15,18) 116.0861 -DE/DX = 0.0 ! ! A32 A(3,15,22) 109.6574 -DE/DX = 0.0 ! ! A33 A(16,15,18) 115.8361 -DE/DX = 0.0 ! ! A34 A(16,15,22) 110.3729 -DE/DX = 0.0 ! ! A35 A(18,15,22) 103.952 -DE/DX = 0.0 ! ! A36 A(2,16,15) 112.7963 -DE/DX = 0.0 ! ! A37 A(2,16,19) 122.9509 -DE/DX = 0.0 ! ! A38 A(2,16,23) 109.842 -DE/DX = 0.0 ! ! A39 A(15,16,19) 122.1723 -DE/DX = 0.0 ! ! A40 A(15,16,23) 80.572 -DE/DX = 0.0 ! ! A41 A(19,16,23) 93.5829 -DE/DX = 0.0 ! ! A42 A(20,17,21) 115.2655 -DE/DX = 0.0 ! ! A43 A(20,17,22) 106.1889 -DE/DX = 0.0 ! ! A44 A(20,17,23) 110.5027 -DE/DX = 0.0 ! ! A45 A(21,17,22) 107.2584 -DE/DX = 0.0 ! ! A46 A(21,17,23) 113.8028 -DE/DX = 0.0 ! ! A47 A(22,17,23) 102.6751 -DE/DX = 0.0 ! ! A48 A(15,22,17) 109.1185 -DE/DX = 0.0 ! ! A49 A(16,23,17) 107.2844 -DE/DX = 0.0 ! ! A50 L(9,12,14,3,-1) 219.2861 -DE/DX = 0.0 ! ! A51 L(9,12,14,3,-2) 120.9066 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -170.0444 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 62.0875 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -53.4641 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.296 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -126.5721 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 117.8763 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -15.6078 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.739 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 173.2523 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 22.1211 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -163.7924 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 79.6116 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -41.1698 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.7891 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -49.8069 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -170.5883 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -65.9442 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) 177.4598 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 56.6785 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 90.9616 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -105.1486 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 3.0959 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) -153.2468 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) 10.643 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 118.8875 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -22.3321 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 141.5577 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -110.1978 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.8482 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -19.1307 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -45.6679 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 107.0495 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 68.621 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -138.6615 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 63.6142 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -174.1275 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -57.2924 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -170.2089 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.9506 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 68.8845 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -47.1204 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 75.1379 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -168.027 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -35.7443 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -161.8681 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 80.7475 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -156.1513 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 77.7248 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -39.6596 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 79.9923 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -46.1315 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) -163.5159 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -18.8212 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -140.9849 -DE/DX = 0.0 ! ! D55 D(10,9,12,3) 103.4431 -DE/DX = 0.0 ! ! D56 D(10,9,12,13) -18.7205 -DE/DX = 0.0 ! ! D57 D(11,9,12,3) -139.0037 -DE/DX = 0.0 ! ! D58 D(11,9,12,13) 98.8326 -DE/DX = 0.0 ! ! D59 D(3,15,16,2) -41.4373 -DE/DX = 0.0 ! ! D60 D(3,15,16,19) 154.5299 -DE/DX = 0.0 ! ! D61 D(3,15,16,23) 66.227 -DE/DX = 0.0 ! ! D62 D(18,15,16,2) 84.8529 -DE/DX = 0.0 ! ! D63 D(18,15,16,19) -79.1799 -DE/DX = 0.0 ! ! D64 D(18,15,16,23) -167.4828 -DE/DX = 0.0 ! ! D65 D(22,15,16,2) -157.3999 -DE/DX = 0.0 ! ! D66 D(22,15,16,19) 38.5673 -DE/DX = 0.0 ! ! D67 D(22,15,16,23) -49.7356 -DE/DX = 0.0 ! ! D68 D(3,15,22,17) -62.4543 -DE/DX = 0.0 ! ! D69 D(16,15,22,17) 47.9655 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 172.8043 -DE/DX = 0.0 ! ! D71 D(2,16,23,17) 155.5967 -DE/DX = 0.0 ! ! D72 D(15,16,23,17) 44.6419 -DE/DX = 0.0 ! ! D73 D(19,16,23,17) -77.3917 -DE/DX = 0.0 ! ! D74 D(20,17,22,15) -124.3163 -DE/DX = 0.0 ! ! D75 D(21,17,22,15) 111.9329 -DE/DX = 0.0 ! ! D76 D(23,17,22,15) -8.2688 -DE/DX = 0.0 ! ! D77 D(20,17,23,16) 88.9258 -DE/DX = 0.0 ! ! D78 D(21,17,23,16) -139.5459 -DE/DX = 0.0 ! ! 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